LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.82323 3.82323 3.82323 Created orthogonal box = (0 0 0) to (4.68248 2.70343 128.026) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24331 5.40686 6.62203 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 = 11.9068 ghost atom cutoff = 11.9068 binsize = 5.9534, 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 -1298.6529 -1298.6529 115499.94 -9115.8068 -9115.8068 364731.43 -1298.6529 0 100 -1318.6452 -1318.6452 -22.730497 1073.9883 905.11745 -2047.2973 -1318.6452 0 200 -1318.7897 -1318.7897 -1570.102 -959.18704 -972.67917 -2778.4399 -1318.7897 0 300 -1318.8477 -1318.8477 8.3279131 -10.407866 72.935211 -37.543606 -1318.8477 0 400 -1318.8482 -1318.8482 -59.703748 -62.076366 -70.521124 -46.513754 -1318.8482 0 500 -1318.8482 -1318.8482 1.9671474 1.8443376 4.2053816 -0.14827692 -1318.8482 0 600 -1321.1066 -1321.1066 2052.8208 -2022.9822 3135.4965 5045.9482 -1321.1066 0 700 -1322.5329 -1322.5329 1969.472 6243.331 -3055.3061 2720.3913 -1322.5329 0 800 -1323.3022 -1323.3022 2466.3757 -5242.6437 1754.8011 10886.97 -1323.3022 0 900 -1323.4177 -1323.4177 -1838.5366 -590.80627 -1786.4962 -3138.3075 -1323.4177 0 1000 -1323.5949 -1323.5949 -2419.4929 -2291.8841 -890.89087 -4075.7038 -1323.5949 0 1100 -1323.6346 -1323.6346 -72.830977 -525.3805 397.26117 -90.373605 -1323.6346 0 1200 -1323.6407 -1323.6407 -49.01348 236.54489 -423.45234 39.867008 -1323.6407 0 1300 -1323.6447 -1323.6447 13.678043 -22.605373 241.00164 -177.36213 -1323.6447 0 1400 -1323.6456 -1323.6456 -9.0142054 -5.8548875 187.39913 -208.58686 -1323.6456 0 1500 -1323.6468 -1323.6468 -82.324155 420.99863 197.03333 -865.00442 -1323.6468 0 1600 -1323.6474 -1323.6474 -82.809879 79.371234 -66.129815 -261.67106 -1323.6474 0 1700 -1323.6478 -1323.6478 -39.738242 -7.6568491 -96.721464 -14.836413 -1323.6478 0 1800 -1323.6478 -1323.6478 36.971075 91.230042 -16.301682 35.984864 -1323.6478 0 1900 -1323.6479 -1323.6479 8.0292394 -1.1748209 23.852369 1.4101699 -1323.6479 0 2000 -1323.6479 -1323.6479 22.464761 0.36734689 73.668301 -6.641365 -1323.6479 0 2100 -1323.648 -1323.648 -44.944636 -54.851969 -29.22313 -50.758808 -1323.648 0 2200 -1323.648 -1323.648 2.7966055 2.6603238 3.7802914 1.9492014 -1323.648 0 2300 -1323.648 -1323.648 -9.4935571 0.48858024 -19.105626 -9.8636256 -1323.648 0 2400 -1323.648 -1323.648 2.4886146 7.4262003 -1.526734 1.5663775 -1323.648 0 2500 -1323.648 -1323.648 -1.7256789 -1.2019519 -2.0579389 -1.9171458 -1323.648 0 2600 -1323.648 -1323.648 0.20570374 -0.12795488 0.046132911 0.6989332 -1323.648 0 2700 -1323.648 -1323.648 0.82037211 2.7595812 1.5444906 -1.8429555 -1323.648 0 2800 -1323.648 -1323.648 0.71846984 1.0829751 -0.071462662 1.1438971 -1323.648 0 2900 -1323.648 -1323.648 0.31260549 -0.28921719 1.0113236 0.21571009 -1323.648 0 3000 -1323.648 -1323.648 -0.10574722 -0.48415426 0.54070582 -0.37379321 -1323.648 0 3100 -1323.648 -1323.648 0.49732525 0.17249951 0.64151987 0.67795636 -1323.648 0 3200 -1323.648 -1323.648 0.12068867 0.16653231 0.0729557 0.12257799 -1323.648 0 3300 -1323.648 -1323.648 -0.012543049 8.4859603e-05 -0.021285235 -0.01642877 -1323.648 0 3310 -1323.648 -1323.648 -0.00030310728 -0.0011030833 0.00010605151 8.7709958e-05 -1323.648 0 Loop time of 15.4909 on 1 procs for 3310 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1298.65286473 -1323.64797743 -1323.64797743 Force two-norm initial, final = 405.185 1.67379e-06 Force max component initial, final = 368.937 1.11846e-06 Final line search alpha, max atom move = 1 1.11846e-06 Iterations, force evaluations = 3310 6615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8177 | 9.8177 | 9.8177 | 0.0 | 63.38 Neigh | 3.5762 | 3.5762 | 3.5762 | 0.0 | 23.09 Comm | 0.7303 | 0.7303 | 0.7303 | 0.0 | 4.71 Output | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.366 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7894 ave 7894 max 7894 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 = 1527 Dangerous builds = 940 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3310 -1298.5056 -1298.5056 114911.37 23967.817 -41235.925 362002.21 -1298.5056 0 3400 -1318.2032 -1318.2032 8511.0096 659.51968 11046.214 13827.295 -1318.2032 0 3500 -1318.3971 -1318.3971 -116.69902 -641.55986 879.21103 -587.74823 -1318.3971 0 3600 -1319.4918 -1319.4918 -2192.3934 -12355.807 4600.8471 1177.7803 -1319.4918 0 3700 -1321.955 -1321.955 -3541.1563 5536.0869 412.48402 -16572.04 -1321.955 0 3800 -1323.1355 -1323.1355 -4033.9002 -1901.4969 -636.79138 -9563.4125 -1323.1355 0 3900 -1323.4753 -1323.4753 -902.1654 -447.39619 -1502.7659 -756.3341 -1323.4753 0 4000 -1323.8082 -1323.8082 -167.4614 -38.038934 -71.559662 -392.7856 -1323.8082 0 4100 -1323.861 -1323.861 85.867313 12.03996 360.17245 -114.61047 -1323.861 0 4200 -1323.8861 -1323.8861 -275.74845 -380.52137 -359.25165 -87.472315 -1323.8861 0 4300 -1323.9397 -1323.9397 142.42361 1246.2978 -1986.743 1167.716 -1323.9397 0 4400 -1323.946 -1323.946 378.62092 542.27107 169.33637 424.25531 -1323.946 0 4500 -1323.9467 -1323.9467 56.054929 168.52143 78.43927 -78.795914 -1323.9467 0 4600 -1323.9468 -1323.9468 4.6670028 9.5818204 13.486858 -9.0676697 -1323.9468 0 4700 -1323.9469 -1323.9469 3.4778742 3.3661183 3.6096063 3.457898 -1323.9469 0 4800 -1323.9469 -1323.9469 -28.759945 -30.348984 -41.642398 -14.288452 -1323.9469 0 4900 -1323.947 -1323.947 -6.6050504 -10.515643 -0.87798989 -8.4215185 -1323.947 0 5000 -1323.947 -1323.947 -3.0726295 -8.7034374 -5.5083208 4.9938696 -1323.947 0 5100 -1323.947 -1323.947 -10.295549 -3.8188674 -15.785807 -11.281971 -1323.947 0 5200 -1323.947 -1323.947 -4.9389224 -0.43932194 -2.8104578 -11.566988 -1323.947 0 5300 -1323.947 -1323.947 -1.6412677 -3.6852161 -5.0070622 3.7684753 -1323.947 0 5400 -1323.947 -1323.947 6.9399844 -1.7135623 16.520475 6.0130405 -1323.947 0 5500 -1323.947 -1323.947 1.3791282 3.0378391 1.5558072 -0.45626164 -1323.947 0 5600 -1323.947 -1323.947 0.38687257 0.10311936 -0.091879562 1.1493779 -1323.947 0 5674 -1323.947 -1323.947 0.15166657 0.30347905 0.039991407 0.11152925 -1323.947 0 Loop time of 12.1712 on 1 procs for 2364 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1298.50555077 -1323.94696987 -1323.94696987 Force two-norm initial, final = 404.418 0.000381167 Force max component initial, final = 366.227 0.000306295 Final line search alpha, max atom move = 1 0.000306295 Iterations, force evaluations = 2364 4724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4236 | 7.4236 | 7.4236 | 0.0 | 60.99 Neigh | 3.2147 | 3.2147 | 3.2147 | 0.0 | 26.41 Comm | 0.54847 | 0.54847 | 0.54847 | 0.0 | 4.51 Output | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9837 | | | 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: 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 = 1155 Dangerous builds = 694 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5674 -1323.947 -1323.947 0.15166657 0.30347905 0.039991408 0.11152925 -1323.947 0 5700 -1323.947 -1323.947 -1.7344938e-05 0.0036879985 0.0025900085 -0.0063300418 -1323.947 0 5800 -1323.947 -1323.947 -4.7158832e-05 -6.2553471e-05 -5.8969694e-05 -1.9953332e-05 -1323.947 0 5839 -1323.947 -1323.947 -1.5652692e-06 -3.0301449e-06 -2.5356916e-06 8.70029e-07 -1323.947 0 Loop time of 0.632745 on 1 procs for 165 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.94696987 -1323.94696987 -1323.94696987 Force two-norm initial, final = 0.000358229 4.34368e-09 Force max component initial, final = 0.000306983 3.06513e-09 Final line search alpha, max atom move = 1 3.06513e-09 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4724 | 0.4724 | 0.4724 | 0.0 | 74.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022473 | 0.022473 | 0.022473 | 0.0 | 3.55 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.03 Other | | 0.1376 | | | 21.75 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 : 5839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5839 -1323.8002 -1323.8002 713.00357 -3614.2205 3867.9244 1885.3068 -1323.8002 0 5900 -1323.8033 -1323.8033 8.6846093 -25.969826 24.279827 27.743827 -1323.8033 0 6000 -1323.8034 -1323.8034 18.572073 50.44696 -16.821163 22.090421 -1323.8034 0 6100 -1323.8034 -1323.8034 0.25771848 1.330341 0.68902036 -1.2462059 -1323.8034 0 6200 -1323.8034 -1323.8034 -0.00020860921 0.0016864645 -0.0036198568 0.0013075647 -1323.8034 0 6300 -1323.8034 -1323.8034 -5.1172457e-06 -1.0167387e-05 -3.0006798e-06 -2.1836703e-06 -1323.8034 0 6400 -1323.8034 -1323.8034 -7.1847249e-09 -7.5287794e-09 3.1323454e-09 -1.7157741e-08 -1323.8034 0 6408 -1323.8034 -1323.8034 -3.1635839e-07 -5.2409933e-07 -1.1790151e-07 -3.0707432e-07 -1323.8034 0 Loop time of 2.26387 on 1 procs for 569 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.80018209 -1323.80337519 -1323.80337519 Force two-norm initial, final = 5.71702 6.36795e-10 Force max component initial, final = 3.91258 5.30334e-10 Final line search alpha, max atom move = 1 5.30334e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6139 | 1.6139 | 1.6139 | 0.0 | 71.29 Neigh | 0.20462 | 0.20462 | 0.20462 | 0.0 | 9.04 Comm | 0.089905 | 0.089905 | 0.089905 | 0.0 | 3.97 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.03 Other | | 0.3546 | | | 15.66 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: 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 = 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 : 6408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6408 -1323.438 -1323.438 1803.5587 -3188.7792 3902.3188 4697.1366 -1323.438 0 6500 -1323.4518 -1323.4518 -97.132847 -261.58144 82.996077 -112.81318 -1323.4518 0 6600 -1323.4519 -1323.4519 -22.351342 -8.8097783 -9.1815293 -49.062719 -1323.4519 0 6700 -1323.4519 -1323.4519 5.0005656 3.5190991 8.2963796 3.1862181 -1323.4519 0 6800 -1323.4519 -1323.4519 1.8088098 3.4703404 1.0982713 0.85781758 -1323.4519 0 6900 -1323.4519 -1323.4519 -0.0095551175 -0.45124226 0.52277384 -0.10019693 -1323.4519 0 7000 -1323.4519 -1323.4519 0.033672172 0.048608532 0.011273751 0.041134231 -1323.4519 0 7100 -1323.4519 -1323.4519 0.02293746 0.032572785 0.021244875 0.014994721 -1323.4519 0 7200 -1323.4519 -1323.4519 1.6034157e-06 -3.2521803e-06 9.3410491e-06 -1.2786218e-06 -1323.4519 0 7259 -1323.4519 -1323.4519 -9.221051e-06 -3.1010616e-05 3.6992332e-06 -3.5177057e-07 -1323.4519 0 Loop time of 3.6544 on 1 procs for 851 steps with 116 atoms 44.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.43797085 -1323.45190306 -1323.45190306 Force two-norm initial, final = 7.1326 3.1669e-08 Force max component initial, final = 4.75168 3.13837e-08 Final line search alpha, max atom move = 1 3.13837e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6968 | 2.6968 | 2.6968 | 0.0 | 73.79 Neigh | 0.37542 | 0.37542 | 0.37542 | 0.0 | 10.27 Comm | 0.10685 | 0.10685 | 0.10685 | 0.0 | 2.92 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.03 Other | | 0.474 | | | 12.97 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: 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 = 131 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 : 7259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7259 -1322.9881 -1322.9881 2389.0787 -2585.1205 3634.3719 6117.9846 -1322.9881 0 7300 -1323.0089 -1323.0089 120.9564 212.93687 200.0342 -50.101857 -1323.0089 0 7400 -1323.01 -1323.01 -8.2061907 -1.5054076 -5.522831 -17.590334 -1323.01 0 7500 -1323.01 -1323.01 -3.4572542 -3.2069519 1.1596159 -8.3244266 -1323.01 0 7600 -1323.01 -1323.01 -2.560228 -0.91934525 -0.38154874 -6.3797902 -1323.01 0 7700 -1323.01 -1323.01 0.35027127 0.24808458 0.46323401 0.33949523 -1323.01 0 7800 -1323.01 -1323.01 0.35805665 0.15025386 0.32871642 0.59519967 -1323.01 0 7900 -1323.01 -1323.01 0.095297571 0.2199748 0.042220899 0.023697019 -1323.01 0 8000 -1323.01 -1323.01 0.0065079289 0.03268711 0.019754196 -0.032917519 -1323.01 0 8100 -1323.01 -1323.01 0.0048107249 0.0055254316 0.0063282021 0.0025785411 -1323.01 0 8158 -1323.01 -1323.01 0.00053299207 -0.0044687586 0.00027223158 0.0057955032 -1323.01 0 Loop time of 3.39054 on 1 procs for 899 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 = -1322.98810679 -1323.0100391 -1323.0100391 Force two-norm initial, final = 7.90156 7.46816e-06 Force max component initial, final = 6.19005 5.86349e-06 Final line search alpha, max atom move = 1 5.86349e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5555 | 2.5555 | 2.5555 | 0.0 | 75.37 Neigh | 0.41224 | 0.41224 | 0.41224 | 0.0 | 12.16 Comm | 0.11153 | 0.11153 | 0.11153 | 0.0 | 3.29 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.04 Other | | 0.3097 | | | 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: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 8158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8158 -1322.5457 -1322.5457 2395.5501 -2133.4616 3034.0546 6286.0573 -1322.5457 0 8200 -1322.5667 -1322.5667 -265.23867 -255.49143 -106.33057 -433.89402 -1322.5667 0 8300 -1322.5677 -1322.5677 -44.900055 -62.641027 -92.658326 20.599187 -1322.5677 0 8400 -1322.5677 -1322.5677 -1.9038852 -1.220259 -0.6540376 -3.8373591 -1322.5677 0 8500 -1322.5678 -1322.5678 -11.748296 -11.644418 -8.2516097 -15.348861 -1322.5678 0 8600 -1322.5678 -1322.5678 0.10396228 0.0238607 0.076169486 0.21185665 -1322.5678 0 8700 -1322.5678 -1322.5678 -0.035835455 0.0060248133 -0.11220144 -0.001329734 -1322.5678 0 8800 -1322.5678 -1322.5678 0.028829459 0.033658723 0.05514369 -0.0023140365 -1322.5678 0 8900 -1322.5678 -1322.5678 0.00037212545 0.0013337968 0.0012718466 -0.0014892671 -1322.5678 0 9000 -1322.5678 -1322.5678 1.0645506e-05 1.5306396e-05 8.1885453e-06 8.4415784e-06 -1322.5678 0 9100 -1322.5678 -1322.5678 1.0353336e-07 -1.5026371e-08 1.7680283e-07 1.4882363e-07 -1322.5678 0 Loop time of 3.70907 on 1 procs for 942 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.54571322 -1322.56775146 -1322.56775146 Force two-norm initial, final = 7.63956 2.51157e-10 Force max component initial, final = 6.36155 1.78951e-10 Final line search alpha, max atom move = 1 1.78951e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8786 | 2.8786 | 2.8786 | 0.0 | 77.61 Neigh | 0.48319 | 0.48319 | 0.48319 | 0.0 | 13.03 Comm | 0.093548 | 0.093548 | 0.093548 | 0.0 | 2.52 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.03 Other | | 0.2521 | | | 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: 59915 ave 59915 max 59915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59915 Ave neighs/atom = 516.509 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 : 9100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9100 -1322.164 -1322.164 2133.0502 -1617.6543 2562.7589 5454.046 -1322.164 0 9200 -1322.1806 -1322.1806 32.648123 74.796707 72.531131 -49.383468 -1322.1806 0 9300 -1322.1809 -1322.1809 -10.964844 -12.447961 -14.372882 -6.0736877 -1322.1809 0 9400 -1322.1809 -1322.1809 1.2328513 -2.1726353 9.0939463 -3.2227571 -1322.1809 0 9500 -1322.1809 -1322.1809 -1.5237491 -4.6052328 -1.0255609 1.0595465 -1322.1809 0 9600 -1322.1809 -1322.1809 0.0053074215 0.01489657 0.016558959 -0.015533264 -1322.1809 0 9648 -1322.1809 -1322.1809 0.00015871355 0.00024109149 0.00050308667 -0.00026803751 -1322.1809 0 Loop time of 2.27095 on 1 procs for 548 steps with 116 atoms 44.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.16404298 -1322.18091142 -1322.18091142 Force two-norm initial, final = 6.54156 3.21406e-06 Force max component initial, final = 5.5208 6.83588e-07 Final line search alpha, max atom move = 1 6.83588e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5905 | 1.5905 | 1.5905 | 0.0 | 70.03 Neigh | 0.43459 | 0.43459 | 0.43459 | 0.0 | 19.14 Comm | 0.055292 | 0.055292 | 0.055292 | 0.0 | 2.43 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.03 Other | | 0.1897 | | | 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: 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 = 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 : 9648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9648 -1321.8728 -1321.8728 1560.1123 -1153.9729 1719.2945 4115.0152 -1321.8728 0 9700 -1321.8822 -1321.8822 -29.96083 -80.963544 -109.52357 100.60462 -1321.8822 0 9800 -1321.8826 -1321.8826 -16.631977 -76.341418 -2.736724 29.182209 -1321.8826 0 9900 -1321.8826 -1321.8826 1.9972612 -1.4273194 12.408507 -4.9894036 -1321.8826 0 10000 -1321.8826 -1321.8826 -0.32037346 -0.7169541 -0.71663667 0.47247038 -1321.8826 0 10100 -1321.8826 -1321.8826 0.49330898 0.41658745 1.5263522 -0.46301267 -1321.8826 0 10200 -1321.8826 -1321.8826 0.23854113 0.15546617 -0.043991519 0.60414873 -1321.8826 0 10300 -1321.8826 -1321.8826 0.17908252 -0.19716583 0.33169581 0.40271757 -1321.8826 0 10400 -1321.8826 -1321.8826 0.042955771 -0.1616778 0.57875811 -0.28821299 -1321.8826 0 10402 -1321.8826 -1321.8826 0.048889714 -0.00014150349 0.036115421 0.11069523 -1321.8826 0 Loop time of 2.81844 on 1 procs for 754 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.87276719 -1321.88263367 -1321.88263367 Force two-norm initial, final = 4.84216 0.000169711 Force max component initial, final = 4.16624 0.00011207 Final line search alpha, max atom move = 1 0.00011207 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9743 | 1.9743 | 1.9743 | 0.0 | 70.05 Neigh | 0.39292 | 0.39292 | 0.39292 | 0.0 | 13.94 Comm | 0.14767 | 0.14767 | 0.14767 | 0.0 | 5.24 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.03 Other | | 0.3025 | | | 10.73 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: 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 = 162 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 : 10402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10402 -1321.6875 -1321.6875 1018.8845 -667.66362 1065.8764 2658.4407 -1321.6875 0 10500 -1321.6916 -1321.6916 -43.470159 -29.265569 14.806772 -115.95168 -1321.6916 0 10600 -1321.6916 -1321.6916 -5.240255 -13.757198 -19.974593 18.011026 -1321.6916 0 10700 -1321.6916 -1321.6916 -1.5095604 -2.2846312 -2.615945 0.37189504 -1321.6916 0 10800 -1321.6916 -1321.6916 0.47225634 0.54036702 0.26835677 0.60804524 -1321.6916 0 10888 -1321.6916 -1321.6916 -0.026682254 -0.032008015 -0.012101551 -0.035937195 -1321.6916 0 Loop time of 1.96856 on 1 procs for 486 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.68748279 -1321.6915965 -1321.6915965 Force two-norm initial, final = 3.09208 0.000102657 Force max component initial, final = 2.69195 3.63897e-05 Final line search alpha, max atom move = 1 3.63897e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2805 | 1.2805 | 1.2805 | 0.0 | 65.05 Neigh | 0.35867 | 0.35867 | 0.35867 | 0.0 | 18.22 Comm | 0.083683 | 0.083683 | 0.083683 | 0.0 | 4.25 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.03 Other | | 0.245 | | | 12.44 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: 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 = 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 : 10888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10888 -1321.6154 -1321.6154 354.16933 -350.65239 391.88073 1021.2797 -1321.6154 0 10900 -1321.6159 -1321.6159 -40.658908 -80.856545 -48.912536 7.7923574 -1321.6159 0 11000 -1321.616 -1321.616 7.3062475 44.54988 -34.376447 11.745309 -1321.616 0 11100 -1321.616 -1321.616 -4.9554913 -23.108993 1.2144914 7.0280271 -1321.616 0 11200 -1321.616 -1321.616 0.38778324 0.36402944 0.55471479 0.2446055 -1321.616 0 11300 -1321.616 -1321.616 -0.086396702 -0.074328551 -0.099376064 -0.085485491 -1321.616 0 11334 -1321.616 -1321.616 0.023296522 0.045717694 0.055767229 -0.031595356 -1321.616 0 Loop time of 1.97581 on 1 procs for 446 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.6153776 -1321.61601959 -1321.61601959 Force two-norm initial, final = 1.20903 0.000131991 Force max component initial, final = 1.03426 5.64778e-05 Final line search alpha, max atom move = 1 5.64778e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3153 | 1.3153 | 1.3153 | 0.0 | 66.57 Neigh | 0.35037 | 0.35037 | 0.35037 | 0.0 | 17.73 Comm | 0.08801 | 0.08801 | 0.08801 | 0.0 | 4.45 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.03 Other | | 0.2215 | | | 11.21 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: 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 = 160 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 : 11334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11334 -1321.6586 -1321.6586 -208.49533 140.56053 -212.58624 -553.46028 -1321.6586 0 11400 -1321.6588 -1321.6588 -5.1958795 -11.013206 -9.628607 5.0541747 -1321.6588 0 11500 -1321.6588 -1321.6588 0.71709901 0.7036084 0.57223246 0.87545618 -1321.6588 0 11600 -1321.6588 -1321.6588 -0.22590866 -0.37222796 1.0363197 -1.3418177 -1321.6588 0 11700 -1321.6588 -1321.6588 -0.059804155 -0.12569961 -0.20905887 0.15534602 -1321.6588 0 11800 -1321.6588 -1321.6588 0.0072834846 0.0042911992 0.0084837043 0.0090755504 -1321.6588 0 11821 -1321.6588 -1321.6588 -0.0037450873 -0.0087915565 0.0040749398 -0.0065186453 -1321.6588 0 Loop time of 1.82865 on 1 procs for 487 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.65864273 -1321.65882182 -1321.65882182 Force two-norm initial, final = 0.639988 1.23182e-05 Force max component initial, final = 0.560516 8.90338e-06 Final line search alpha, max atom move = 1 8.90338e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3921 | 1.3921 | 1.3921 | 0.0 | 76.13 Neigh | 0.17732 | 0.17732 | 0.17732 | 0.0 | 9.70 Comm | 0.052701 | 0.052701 | 0.052701 | 0.0 | 2.88 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.04 Other | | 0.2058 | | | 11.25 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: 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 = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11821 -1321.8152 -1321.8152 -789.72853 546.83716 -822.44243 -2093.5803 -1321.8152 0 11900 -1321.8178 -1321.8178 70.638473 45.900064 113.59922 52.416135 -1321.8178 0 12000 -1321.8179 -1321.8179 -7.4407589 8.3040198 -25.155205 -5.4710918 -1321.8179 0 12100 -1321.8179 -1321.8179 -0.64035246 -10.295801 13.529568 -5.154825 -1321.8179 0 12200 -1321.8179 -1321.8179 0.10276833 0.12532637 -0.046866893 0.2298455 -1321.8179 0 12300 -1321.8179 -1321.8179 0.028699033 0.058314767 0.18657464 -0.15879231 -1321.8179 0 12400 -1321.8179 -1321.8179 -0.042150416 0.080731264 -0.13874288 -0.068439632 -1321.8179 0 12500 -1321.8179 -1321.8179 0.0052746204 -0.036975238 0.0047418373 0.048057262 -1321.8179 0 12589 -1321.8179 -1321.8179 -0.00075848238 -2.9057935e-05 -0.00073007512 -0.0015163141 -1321.8179 0 Loop time of 2.96883 on 1 procs for 768 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.81521174 -1321.81789294 -1321.81789294 Force two-norm initial, final = 2.4333 2.15442e-06 Force max component initial, final = 2.12022 1.53563e-06 Final line search alpha, max atom move = 1 1.53563e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4055 | 2.4055 | 2.4055 | 0.0 | 81.03 Neigh | 0.27966 | 0.27966 | 0.27966 | 0.0 | 9.42 Comm | 0.081072 | 0.081072 | 0.081072 | 0.0 | 2.73 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.03 Other | | 0.2014 | | | 6.78 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: 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 = 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 : 12589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12589 -1322.081 -1322.081 -1282.9867 1062.3414 -1421.868 -3489.4334 -1322.081 0 12600 -1322.087 -1322.087 52.698609 1429.2837 -1143.8195 -127.36838 -1322.087 0 12700 -1322.0885 -1322.0885 -8.3442003 -6.4619473 -15.397436 -3.1732174 -1322.0885 0 12800 -1322.0885 -1322.0885 6.8804434 16.904029 9.2415859 -5.5042844 -1322.0885 0 12900 -1322.0885 -1322.0885 0.45935767 0.5028118 0.56314469 0.31211652 -1322.0885 0 13000 -1322.0885 -1322.0885 1.9404187 1.4507565 1.5916818 2.7788178 -1322.0885 0 13100 -1322.0885 -1322.0885 0.14214455 0.31269475 0.018302826 0.095436072 -1322.0885 0 13200 -1322.0885 -1322.0885 0.063054328 0.13123553 0.063098699 -0.0051712488 -1322.0885 0 13272 -1322.0885 -1322.0885 -0.022016621 -0.043271831 0.0070706957 -0.029848727 -1322.0885 0 Loop time of 2.57176 on 1 procs for 683 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.08096112 -1322.08852238 -1322.08852238 Force two-norm initial, final = 4.11248 5.63891e-05 Force max component initial, final = 3.53352 4.38102e-05 Final line search alpha, max atom move = 1 4.38102e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9701 | 1.9701 | 1.9701 | 0.0 | 76.60 Neigh | 0.25274 | 0.25274 | 0.25274 | 0.0 | 9.83 Comm | 0.13502 | 0.13502 | 0.13502 | 0.0 | 5.25 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.0092549 | 0.0092549 | 0.0092549 | 0.0 | 0.36 Other | | 0.2045 | | | 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: 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 = 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 : 13272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13272 -1322.4412 -1322.4412 -1770.9519 1376.3793 -2009.3445 -4679.8905 -1322.4412 0 13300 -1322.4535 -1322.4535 195.94999 306.0227 307.37087 -25.543596 -1322.4535 0 13400 -1322.4549 -1322.4549 -65.024162 49.641143 -349.9227 105.20908 -1322.4549 0 13500 -1322.455 -1322.455 4.2101267 7.2292994 0.43966214 4.9614185 -1322.455 0 13600 -1322.455 -1322.455 -0.28888745 -1.2349471 1.9775246 -1.6092398 -1322.455 0 13700 -1322.455 -1322.455 -0.076240465 -0.10581684 -0.071414406 -0.051490149 -1322.455 0 13766 -1322.455 -1322.455 -0.24751697 -0.10810975 -0.14011241 -0.49432873 -1322.455 0 Loop time of 1.9437 on 1 procs for 494 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.44115828 -1322.45499735 -1322.45499735 Force two-norm initial, final = 5.54037 0.000532139 Force max component initial, final = 4.73838 0.000500525 Final line search alpha, max atom move = 1 0.000500525 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3592 | 1.3592 | 1.3592 | 0.0 | 69.93 Neigh | 0.3408 | 0.3408 | 0.3408 | 0.0 | 17.53 Comm | 0.066469 | 0.066469 | 0.066469 | 0.0 | 3.42 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.03 Other | | 0.1765 | | | 9.08 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: 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 = 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 : 13766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13766 -1322.8697 -1322.8697 -2071.5693 1829.7894 -2574.1086 -5470.3888 -1322.8697 0 13800 -1322.8878 -1322.8878 36.957605 26.294831 37.504364 47.073619 -1322.8878 0 13900 -1322.889 -1322.889 1.4646982 9.5185056 -11.517928 6.3935171 -1322.889 0 14000 -1322.889 -1322.889 12.141546 19.669228 5.0256558 11.729755 -1322.889 0 14100 -1322.889 -1322.889 0.9035364 5.689417 1.9341207 -4.9129285 -1322.889 0 14200 -1322.889 -1322.889 0.0086665813 0.027568071 -0.07017152 0.068603193 -1322.889 0 14300 -1322.889 -1322.889 0.0064566659 0.0090115721 0.0090920463 0.0012663793 -1322.889 0 14400 -1322.889 -1322.889 8.5022862e-06 2.4793301e-05 -6.0591711e-07 1.3194749e-06 -1322.889 0 14463 -1322.889 -1322.889 -2.0088134e-05 -1.7125008e-05 -9.3550638e-06 -3.378433e-05 -1322.889 0 Loop time of 2.80075 on 1 procs for 697 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.86965029 -1322.88897425 -1322.88897425 Force two-norm initial, final = 6.62414 4.63508e-08 Force max component initial, final = 5.53773 3.42018e-08 Final line search alpha, max atom move = 1 3.42018e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0473 | 2.0473 | 2.0473 | 0.0 | 73.10 Neigh | 0.34614 | 0.34614 | 0.34614 | 0.0 | 12.36 Comm | 0.10588 | 0.10588 | 0.10588 | 0.0 | 3.78 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.03 Other | | 0.3003 | | | 10.72 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: 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 = 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 : 14463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14463 -1323.3211 -1323.3211 -2224.9677 2274.3304 -3094.3658 -5854.8677 -1323.3211 0 14500 -1323.3407 -1323.3407 -134.79365 208.28214 -399.56089 -213.1022 -1323.3407 0 14600 -1323.3425 -1323.3425 13.919035 26.14775 10.309306 5.3000498 -1323.3425 0 14700 -1323.3425 -1323.3425 14.358177 17.4793 7.9179345 17.677298 -1323.3425 0 14800 -1323.3425 -1323.3425 -1.9922477 -1.0844419 -5.2117923 0.31949117 -1323.3425 0 14900 -1323.3425 -1323.3425 -0.66307773 -0.80209194 -0.35585856 -0.83128267 -1323.3425 0 15000 -1323.3425 -1323.3425 -0.036955291 0.043891076 -0.14636457 -0.008392377 -1323.3425 0 15100 -1323.3425 -1323.3425 0.00061687395 0.0016341769 -0.0060378068 0.0062542517 -1323.3425 0 15200 -1323.3425 -1323.3425 0.00033916779 9.0275371e-05 0.00059734499 0.00032988301 -1323.3425 0 15252 -1323.3425 -1323.3425 5.0871429e-06 4.4494331e-06 6.546662e-06 4.2653334e-06 -1323.3425 0 Loop time of 3.32216 on 1 procs for 789 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.32110188 -1323.34254689 -1323.34254689 Force two-norm initial, final = 7.3122 9.74085e-09 Force max component initial, final = 5.92567 6.62511e-09 Final line search alpha, max atom move = 1 6.62511e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5664 | 2.5664 | 2.5664 | 0.0 | 77.25 Neigh | 0.4111 | 0.4111 | 0.4111 | 0.0 | 12.37 Comm | 0.10313 | 0.10313 | 0.10313 | 0.0 | 3.10 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.03 Other | | 0.2404 | | | 7.24 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 = 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 : 15252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15252 -1323.7198 -1323.7198 -1873.0403 2793.0857 -3516.4772 -4895.7294 -1323.7198 0 15300 -1323.7355 -1323.7355 721.28417 1275.9021 736.81748 151.13293 -1323.7355 0 15400 -1323.736 -1323.736 -43.754348 -24.24928 -90.931253 -16.082512 -1323.736 0 15500 -1323.736 -1323.736 3.9576056 4.6052573 4.5657401 2.7018194 -1323.736 0 15600 -1323.736 -1323.736 -0.13426538 -1.9754982 -0.61001483 2.1827169 -1323.736 0 15700 -1323.736 -1323.736 0.097004672 0.76119512 -0.44279542 -0.027385684 -1323.736 0 15800 -1323.736 -1323.736 0.2406813 0.27730966 -0.10641492 0.55114916 -1323.736 0 15900 -1323.736 -1323.736 0.02780946 -0.0039539754 0.40112528 -0.31374292 -1323.736 0 16000 -1323.736 -1323.736 -0.22932598 -0.22310039 -0.11974563 -0.34513193 -1323.736 0 16100 -1323.736 -1323.736 0.035764999 0.064679389 0.11668826 -0.074072656 -1323.736 0 16200 -1323.736 -1323.736 -0.031151991 -0.040916786 -0.021623394 -0.030915794 -1323.736 0 16240 -1323.736 -1323.736 -0.00018755584 -0.0096071857 -0.00065572343 0.0097002416 -1323.736 0 Loop time of 3.97872 on 1 procs for 988 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.71980668 -1323.73603854 -1323.73603854 Force two-norm initial, final = 6.9029 1.52686e-05 Force max component initial, final = 4.95381 9.81584e-06 Final line search alpha, max atom move = 1 9.81584e-06 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1451 | 3.1451 | 3.1451 | 0.0 | 79.05 Neigh | 0.36355 | 0.36355 | 0.36355 | 0.0 | 9.14 Comm | 0.13993 | 0.13993 | 0.13993 | 0.0 | 3.52 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.01 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.04 Other | | 0.3283 | | | 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: 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 = 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 : 16240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16240 -1323.9541 -1323.9541 -1061.1334 3357.5978 -3730.5486 -2810.4495 -1323.9541 0 16300 -1323.96 -1323.96 -48.678375 184.91086 37.57872 -368.52471 -1323.96 0 16400 -1323.9601 -1323.9601 -23.337502 32.670983 -46.325225 -56.358263 -1323.9601 0 16500 -1323.9601 -1323.9601 1.383521 -6.7621859 -2.7186623 13.631411 -1323.9601 0 16600 -1323.9601 -1323.9601 3.4617726 2.6630228 2.2825113 5.4397836 -1323.9601 0 16700 -1323.9601 -1323.9601 0.032143117 0.12080541 0.009047168 -0.03342323 -1323.9601 0 16800 -1323.9601 -1323.9601 0.0082511245 0.033719875 -0.0030693907 -0.0058971111 -1323.9601 0 16900 -1323.9601 -1323.9601 0.0016246801 -0.016135892 0.014413551 0.0065963809 -1323.9601 0 17000 -1323.9601 -1323.9601 3.7999454e-05 -0.00012210479 0.00024288254 -6.7793838e-06 -1323.9601 0 17100 -1323.9601 -1323.9601 -5.3800401e-07 -2.2970483e-07 -8.503951e-07 -5.339121e-07 -1323.9601 0 17153 -1323.9601 -1323.9601 1.0645335e-07 1.5519347e-07 9.2751297e-08 7.1415283e-08 -1323.9601 0 Loop time of 3.79431 on 1 procs for 913 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.95407173 -1323.96009525 -1323.96009525 Force two-norm initial, final = 5.88962 2.15678e-10 Force max component initial, final = 3.7741 1.56946e-10 Final line search alpha, max atom move = 1 1.56946e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7356 | 2.7356 | 2.7356 | 0.0 | 72.10 Neigh | 0.52281 | 0.52281 | 0.52281 | 0.0 | 13.78 Comm | 0.16114 | 0.16114 | 0.16114 | 0.0 | 4.25 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0013294 | 0.0013294 | 0.0013294 | 0.0 | 0.04 Other | | 0.3732 | | | 9.84 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 = 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 : 17153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17153 -1323.8961 -1323.8961 309.26976 3767.4508 -3666.7446 827.10308 -1323.8961 0 17200 -1323.8976 -1323.8976 -7.3535075 19.639369 -29.430932 -12.26896 -1323.8976 0 17300 -1323.8976 -1323.8976 -0.1763603 -1.2079076 -2.1030569 2.7818835 -1323.8976 0 17400 -1323.8976 -1323.8976 0.79341739 0.99347455 0.39409335 0.99268426 -1323.8976 0 17500 -1323.8976 -1323.8976 0.27285897 0.33797366 0.11183374 0.3687695 -1323.8976 0 17600 -1323.8976 -1323.8976 -0.15374733 -0.10731974 -0.28886906 -0.065053193 -1323.8976 0 17700 -1323.8976 -1323.8976 0.00078355455 0.00047174474 0.0013925457 0.0004863732 -1323.8976 0 17759 -1323.8976 -1323.8976 0.00016711982 0.00016751772 9.6743222e-05 0.00023709853 -1323.8976 0 Loop time of 2.46467 on 1 procs for 606 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.89612132 -1323.8975665 -1323.8975665 Force two-norm initial, final = 5.39015 3.38919e-07 Force max component initial, final = 3.81104 2.39839e-07 Final line search alpha, max atom move = 1 2.39839e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9401 | 1.9401 | 1.9401 | 0.0 | 78.72 Neigh | 0.18458 | 0.18458 | 0.18458 | 0.0 | 7.49 Comm | 0.075461 | 0.075461 | 0.075461 | 0.0 | 3.06 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.04 Other | | 0.2635 | | | 10.69 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: 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 = 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 : 17759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17759 -1323.4544 -1323.4544 2134.3911 3906.6931 -3264.6771 5761.1572 -1323.4544 0 17800 -1323.4738 -1323.4738 81.028604 -257.40033 66.46355 434.02259 -1323.4738 0 17900 -1323.4748 -1323.4748 -126.67 -42.443654 -178.35082 -159.21554 -1323.4748 0 18000 -1323.4749 -1323.4749 -11.154603 -9.2417395 -25.647587 1.4255172 -1323.4749 0 18100 -1323.4749 -1323.4749 -5.1877416 -4.2501922 -7.0921972 -4.2208354 -1323.4749 0 18200 -1323.4749 -1323.4749 -3.5592089 -0.82394967 -5.6608566 -4.1928204 -1323.4749 0 18300 -1323.4749 -1323.4749 -0.03629291 -0.017223537 -0.0031543131 -0.088500881 -1323.4749 0 18400 -1323.4749 -1323.4749 -0.017170204 -0.0019855093 -0.037787181 -0.011737921 -1323.4749 0 18500 -1323.4749 -1323.4749 -0.002605251 0.0013682263 0.00099925149 -0.010183231 -1323.4749 0 18600 -1323.4749 -1323.4749 -1.4590716e-07 -7.3597857e-07 -9.590628e-07 1.2573199e-06 -1323.4749 0 18700 -1323.4749 -1323.4749 -1.9277049e-08 4.0190925e-08 -5.5244286e-08 -4.2777785e-08 -1323.4749 0 18743 -1323.4749 -1323.4749 2.0256441e-08 5.415132e-08 -2.2779665e-08 2.9397669e-08 -1323.4749 0 Loop time of 4.04557 on 1 procs for 984 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.45443654 -1323.47486044 -1323.47486044 Force two-norm initial, final = 7.99762 7.90034e-11 Force max component initial, final = 5.82798 5.47796e-11 Final line search alpha, max atom move = 1 5.47796e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0583 | 3.0583 | 3.0583 | 0.0 | 75.60 Neigh | 0.3208 | 0.3208 | 0.3208 | 0.0 | 7.93 Comm | 0.14902 | 0.14902 | 0.14902 | 0.0 | 3.68 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.03 Other | | 0.5158 | | | 12.75 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: 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 = 136 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 : 18743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18743 -1322.6415 -1322.6415 4037.213 3670.5317 -2580.4802 11021.588 -1322.6415 0 18800 -1322.7074 -1322.7074 -2736.8162 -1422.746 -3574.8759 -3212.8268 -1322.7074 0 18900 -1322.7093 -1322.7093 -7.8852602 77.283789 -72.284916 -28.654654 -1322.7093 0 19000 -1322.7093 -1322.7093 -7.4011794 -7.5962924 5.9246227 -20.531868 -1322.7093 0 19100 -1322.7093 -1322.7093 -1.0252137 -1.3923613 -0.46083423 -1.2224455 -1322.7093 0 19200 -1322.7093 -1322.7093 0.070014968 0.1578848 0.098308537 -0.046148434 -1322.7093 0 19232 -1322.7093 -1322.7093 0.1425996 0.12048027 0.13967491 0.16764363 -1322.7093 0 Loop time of 2.01221 on 1 procs for 489 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.64151097 -1322.70928247 -1322.70928247 Force two-norm initial, final = 12.5502 0.000329144 Force max component initial, final = 11.1516 0.000169602 Final line search alpha, max atom move = 1 0.000169602 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3272 | 1.3272 | 1.3272 | 0.0 | 65.96 Neigh | 0.41903 | 0.41903 | 0.41903 | 0.0 | 20.82 Comm | 0.081562 | 0.081562 | 0.081562 | 0.0 | 4.05 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.016859 | 0.016859 | 0.016859 | 0.0 | 0.84 Other | | 0.1674 | | | 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: 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 = 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 : 19232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19232 -1321.5787 -1321.5787 5558.0398 2981.9415 -1834.8188 15526.997 -1321.5787 0 19300 -1321.6998 -1321.6998 -75.479615 34.145469 -127.62278 -132.96154 -1321.6998 0 19400 -1321.7016 -1321.7016 54.500267 246.84831 -212.77722 129.42972 -1321.7016 0 19500 -1321.7019 -1321.7019 -1.5987295 -3.5490906 -8.6481671 7.4010691 -1321.7019 0 19600 -1321.7019 -1321.7019 -7.038229 -5.5323493 -8.7511716 -6.8311661 -1321.7019 0 19700 -1321.7019 -1321.7019 -0.66924788 4.2846341 -1.9225851 -4.3697927 -1321.7019 0 19800 -1321.7019 -1321.7019 0.011784781 -0.0083138722 0.0031458169 0.040522397 -1321.7019 0 19900 -1321.7019 -1321.7019 0.0010009266 -0.00040814087 -0.00051895964 0.0039298804 -1321.7019 0 Loop time of 2.96758 on 1 procs for 668 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 = -1321.57871247 -1321.70193832 -1321.70193832 Force two-norm initial, final = 16.8301 4.05261e-06 Force max component initial, final = 15.7159 3.97718e-06 Final line search alpha, max atom move = 1 3.97718e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0123 | 2.0123 | 2.0123 | 0.0 | 67.81 Neigh | 0.56428 | 0.56428 | 0.56428 | 0.0 | 19.01 Comm | 0.092796 | 0.092796 | 0.092796 | 0.0 | 3.13 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.03 Other | | 0.2971 | | | 10.01 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: 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 = 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 : 19900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19900 -1320.4231 -1320.4231 6244.2206 2061.2722 -1200.7978 17872.187 -1320.4231 0 20000 -1320.5805 -1320.5805 -431.60421 -843.78655 -74.919331 -376.10675 -1320.5805 0 20100 -1320.5813 -1320.5813 14.759168 -26.138802 47.568968 22.847337 -1320.5813 0 20200 -1320.5813 -1320.5813 -6.1586461 -4.7088175 -5.8693185 -7.8978023 -1320.5813 0 20300 -1320.5814 -1320.5814 6.3674099 3.6072418 3.586847 11.908141 -1320.5814 0 20400 -1320.5814 -1320.5814 -0.84468046 -3.7635045 1.4227284 -0.19326523 -1320.5814 0 20500 -1320.5814 -1320.5814 0.97936795 1.005817 -0.83883045 2.7711173 -1320.5814 0 20600 -1320.5814 -1320.5814 -0.025194482 0.093134688 -0.076216644 -0.092501489 -1320.5814 0 20700 -1320.5814 -1320.5814 -0.00041990316 -0.00070856446 -0.00059521415 4.4069116e-05 -1320.5814 0 20800 -1320.5814 -1320.5814 -1.6649142e-06 -1.8199859e-05 -4.1139624e-05 5.434474e-05 -1320.5814 0 20900 -1320.5814 -1320.5814 -6.3547874e-08 -1.7609741e-06 -1.2099895e-06 2.7803199e-06 -1320.5814 0 20938 -1320.5814 -1320.5814 -7.4726936e-08 -3.29857e-08 -9.9216079e-08 -9.1979029e-08 -1320.5814 0 Loop time of 4.41231 on 1 procs for 1038 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 = -1320.42313036 -1320.58135468 -1320.58135468 Force two-norm initial, final = 19.0948 1.48229e-10 Force max component initial, final = 18.0989 1.00537e-10 Final line search alpha, max atom move = 1 1.00537e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1956 | 3.1956 | 3.1956 | 0.0 | 72.42 Neigh | 0.69281 | 0.69281 | 0.69281 | 0.0 | 15.70 Comm | 0.15454 | 0.15454 | 0.15454 | 0.0 | 3.50 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 0.03 Other | | 0.3676 | | | 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: 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 = 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 : 20938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20938 -1319.2896 -1319.2896 6443.252 1274.7728 -703.4241 18758.407 -1319.2896 0 21000 -1319.453 -1319.453 47.981472 -794.63928 -384.47127 1323.055 -1319.453 0 21100 -1319.4568 -1319.4568 50.059739 80.284883 -54.651878 124.54621 -1319.4568 0 21200 -1319.4569 -1319.4569 -3.6709693 -2.6409445 -3.9219167 -4.4500467 -1319.4569 0 21300 -1319.4569 -1319.4569 -6.8266126 -3.7710704 -11.220413 -5.4883547 -1319.4569 0 21400 -1319.4569 -1319.4569 -0.36361502 2.4256344 -2.9660919 -0.55038756 -1319.4569 0 21500 -1319.4569 -1319.4569 -0.57856764 -0.93420135 -0.77087816 -0.030623397 -1319.4569 0 21600 -1319.4569 -1319.4569 0.10435008 0.063835162 0.047910438 0.20130464 -1319.4569 0 21601 -1319.4569 -1319.4569 -0.17330576 -0.079046429 -0.32103467 -0.11983617 -1319.4569 0 Loop time of 2.98141 on 1 procs for 663 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.28957379 -1319.45691175 -1319.45691175 Force two-norm initial, final = 19.9098 0.0004153 Force max component initial, final = 19.0078 0.000325501 Final line search alpha, max atom move = 1 0.000325501 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0076 | 2.0076 | 2.0076 | 0.0 | 67.34 Neigh | 0.60109 | 0.60109 | 0.60109 | 0.0 | 20.16 Comm | 0.077744 | 0.077744 | 0.077744 | 0.0 | 2.61 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.03 Other | | 0.2938 | | | 9.86 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 = 252 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 : 21601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21601 -1318.2423 -1318.2423 6024.8864 368.05753 -396.14926 18102.751 -1318.2423 0 21700 -1318.3955 -1318.3955 -221.64842 356.1283 -452.96635 -568.10722 -1318.3955 0 21800 -1318.3965 -1318.3965 -12.832726 -13.936948 -13.762076 -10.799155 -1318.3965 0 21900 -1318.3965 -1318.3965 0.78411455 -7.9930711 43.662166 -33.316751 -1318.3965 0 22000 -1318.3965 -1318.3965 7.1094795 9.1493957 16.281898 -4.1028554 -1318.3965 0 22100 -1318.3965 -1318.3965 -0.29133522 -0.14426758 -0.28033208 -0.44940599 -1318.3965 0 22200 -1318.3965 -1318.3965 0.02864003 -0.037779937 0.025989542 0.097710486 -1318.3965 0 22224 -1318.3965 -1318.3965 -0.065777761 -0.040885825 -0.088995952 -0.067451505 -1318.3965 0 Loop time of 2.73233 on 1 procs for 623 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.24226546 -1318.39654503 -1318.39654503 Force two-norm initial, final = 19.1632 0.000122484 Force max component initial, final = 18.3552 9.02886e-05 Final line search alpha, max atom move = 1 9.02886e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8332 | 1.8332 | 1.8332 | 0.0 | 67.09 Neigh | 0.46572 | 0.46572 | 0.46572 | 0.0 | 17.04 Comm | 0.17727 | 0.17727 | 0.17727 | 0.0 | 6.49 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.03 Other | | 0.2551 | | | 9.34 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 = 203 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 : 22224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22224 -1317.3059 -1317.3059 5522.1583 -66.896462 -196.35656 16829.728 -1317.3059 0 22300 -1317.4354 -1317.4354 69.125956 9.6125525 298.15001 -100.38469 -1317.4354 0 22400 -1317.4377 -1317.4377 9.0870541 10.700476 7.2638984 9.2967881 -1317.4377 0 22500 -1317.4378 -1317.4378 -0.2357067 19.995308 1.1435026 -21.84593 -1317.4378 0 22600 -1317.4378 -1317.4378 5.845621 8.8522281 10.009139 -1.3245039 -1317.4378 0 22700 -1317.4378 -1317.4378 0.61770958 0.21710444 2.2425203 -0.60649602 -1317.4378 0 22703 -1317.4378 -1317.4378 -0.48316569 -0.36636616 -0.39940606 -0.68372483 -1317.4378 0 Loop time of 2.3605 on 1 procs for 479 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.30589018 -1317.43777885 -1317.43777885 Force two-norm initial, final = 17.7932 0.00112111 Force max component initial, final = 17.0752 0.000693676 Final line search alpha, max atom move = 1 0.000693676 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4823 | 1.4823 | 1.4823 | 0.0 | 62.79 Neigh | 0.61536 | 0.61536 | 0.61536 | 0.0 | 26.07 Comm | 0.069691 | 0.069691 | 0.069691 | 0.0 | 2.95 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.03 Other | | 0.1923 | | | 8.15 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 = 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 : 22703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22703 -1316.4909 -1316.4909 4913.8468 -364.40593 -80.40286 15186.349 -1316.4909 0 22800 -1316.5962 -1316.5962 -279.23016 -538.53219 86.932572 -386.09085 -1316.5962 0 22900 -1316.5969 -1316.5969 -5.166588 -8.3484577 -3.4354347 -3.7158717 -1316.5969 0 23000 -1316.5969 -1316.5969 -0.96423318 -2.9468434 -3.7748143 3.8289581 -1316.5969 0 23100 -1316.5969 -1316.5969 4.9179856 3.0675903 5.411433 6.2749334 -1316.5969 0 23200 -1316.5969 -1316.5969 -0.097411409 -0.18756349 -0.58258467 0.47791393 -1316.5969 0 23300 -1316.5969 -1316.5969 -0.024558957 -0.1104124 -0.067546676 0.10428221 -1316.5969 0 23400 -1316.5969 -1316.5969 -0.022329093 -0.039036701 -0.026631695 -0.0013188818 -1316.5969 0 23500 -1316.5969 -1316.5969 -6.6969478e-06 -1.3210384e-05 -1.6571195e-06 -5.2233394e-06 -1316.5969 0 23600 -1316.5969 -1316.5969 1.831678e-08 1.5314112e-08 8.845551e-09 3.0790678e-08 -1316.5969 0 23638 -1316.5969 -1316.5969 1.7667424e-08 -1.1895709e-08 -2.0454728e-08 8.535271e-08 -1316.5969 0 Loop time of 3.81292 on 1 procs for 935 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.49087379 -1316.5968999 -1316.5968999 Force two-norm initial, final = 16.0398 1.5791e-10 Force max component initial, final = 15.4172 8.66489e-11 Final line search alpha, max atom move = 1 8.66489e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7226 | 2.7226 | 2.7226 | 0.0 | 71.40 Neigh | 0.59599 | 0.59599 | 0.59599 | 0.0 | 15.63 Comm | 0.1551 | 0.1551 | 0.1551 | 0.0 | 4.07 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.04 Other | | 0.3377 | | | 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: 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 = 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 : 23638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23638 -1315.7962 -1315.7962 4209.7136 -515.95747 -15.231459 13160.33 -1315.7962 0 23700 -1315.8744 -1315.8744 -325.35554 -325.12109 -318.52769 -332.41785 -1315.8744 0 23800 -1315.8766 -1315.8766 -6.8085108 2.1267252 6.0196901 -28.571948 -1315.8766 0 23900 -1315.8767 -1315.8767 -38.123605 -5.2616925 -45.067303 -64.04182 -1315.8767 0 24000 -1315.8767 -1315.8767 -0.62197963 0.67918263 -6.1954129 3.6502913 -1315.8767 0 24100 -1315.8767 -1315.8767 2.210548 2.9672134 1.7245695 1.9398611 -1315.8767 0 24200 -1315.8767 -1315.8767 0.0079041472 0.036914689 0.015550861 -0.028753109 -1315.8767 0 24300 -1315.8767 -1315.8767 0.00060629652 0.0020151767 0.00068152924 -0.00087781643 -1315.8767 0 24380 -1315.8767 -1315.8767 -4.5202622e-06 -2.9069271e-05 1.4582076e-05 9.2640835e-07 -1315.8767 0 Loop time of 3.07757 on 1 procs for 742 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 = -1315.79617112 -1315.87666234 -1315.87666234 Force two-norm initial, final = 13.9027 3.31862e-08 Force max component initial, final = 13.3679 2.95443e-08 Final line search alpha, max atom move = 1 2.95443e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2223 | 2.2223 | 2.2223 | 0.0 | 72.21 Neigh | 0.44193 | 0.44193 | 0.44193 | 0.0 | 14.36 Comm | 0.077965 | 0.077965 | 0.077965 | 0.0 | 2.53 Output | 0.012437 | 0.012437 | 0.012437 | 0.0 | 0.40 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.03 Other | | 0.3218 | | | 10.46 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: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 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 : 24380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24380 -1315.2146 -1315.2146 3498.0414 -631.30356 18.349741 11107.078 -1315.2146 0 24400 -1315.2666 -1315.2666 -653.27379 -60.716977 -869.65352 -1029.4509 -1315.2666 0 24500 -1315.2724 -1315.2724 12.973775 41.336834 -50.424052 48.008543 -1315.2724 0 24600 -1315.2727 -1315.2727 -62.768997 -146.1909 -85.800513 43.684416 -1315.2727 0 24700 -1315.2727 -1315.2727 1.0541108 1.2582667 1.5594379 0.34462794 -1315.2727 0 24800 -1315.2727 -1315.2727 1.2492766 3.6493609 0.13735997 -0.038891022 -1315.2727 0 24900 -1315.2727 -1315.2727 -0.48471871 1.5474026 -1.9769001 -1.0246586 -1315.2727 0 25000 -1315.2727 -1315.2727 -0.18191084 -0.33709127 0.093905466 -0.30254673 -1315.2727 0 25100 -1315.2727 -1315.2727 0.0089427475 -0.24240348 -0.030655621 0.29988735 -1315.2727 0 25152 -1315.2727 -1315.2727 0.0094028885 -0.0030621285 0.036698379 -0.0054275851 -1315.2727 0 Loop time of 3.29684 on 1 procs for 772 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 = -1315.21456656 -1315.27267115 -1315.27267115 Force two-norm initial, final = 11.7406 4.08784e-05 Force max component initial, final = 11.2879 3.73103e-05 Final line search alpha, max atom move = 1 3.73103e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4514 | 2.4514 | 2.4514 | 0.0 | 74.36 Neigh | 0.44276 | 0.44276 | 0.44276 | 0.0 | 13.43 Comm | 0.097287 | 0.097287 | 0.097287 | 0.0 | 2.95 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.03 Other | | 0.304 | | | 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: 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 = 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 : 25152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25152 -1314.7394 -1314.7394 2806.603 -704.23469 23.517661 9100.526 -1314.7394 0 25200 -1314.7771 -1314.7771 -56.685141 -39.119025 -14.589632 -116.34677 -1314.7771 0 25300 -1314.779 -1314.779 2.2232907 14.510673 -5.7776443 -2.0631567 -1314.779 0 25400 -1314.779 -1314.779 1.9098043 3.9033246 -3.5642343 5.3903227 -1314.779 0 25500 -1314.779 -1314.779 1.2530901 1.549312 -0.019298115 2.2292565 -1314.779 0 25600 -1314.779 -1314.779 0.0089608377 -0.15940025 -0.08472848 0.27101124 -1314.779 0 25692 -1314.779 -1314.779 -0.051717159 -0.038572183 -0.082340711 -0.034238585 -1314.779 0 Loop time of 2.32102 on 1 procs for 540 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 = -1314.73938023 -1314.77900434 -1314.77900434 Force two-norm initial, final = 9.63024 9.9218e-05 Force max component initial, final = 9.2527 8.37448e-05 Final line search alpha, max atom move = 1 8.37448e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5867 | 1.5867 | 1.5867 | 0.0 | 68.36 Neigh | 0.41145 | 0.41145 | 0.41145 | 0.0 | 17.73 Comm | 0.098714 | 0.098714 | 0.098714 | 0.0 | 4.25 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.03 Other | | 0.2232 | | | 9.62 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: 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 = 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 : 25692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25692 -1314.3654 -1314.3654 2169.8763 -652.06257 -16.796914 7178.4885 -1314.3654 0 25700 -1314.382 -1314.382 -1659.9596 -1901.947 -3259.6313 181.69963 -1314.382 0 25800 -1314.3903 -1314.3903 -22.617321 4.6026378 -97.535634 25.081034 -1314.3903 0 25900 -1314.3904 -1314.3904 -34.639048 -7.6800672 -74.346464 -21.890611 -1314.3904 0 26000 -1314.3904 -1314.3904 5.0332665 5.1992352 5.6899219 4.2106425 -1314.3904 0 26100 -1314.3904 -1314.3904 0.21675646 -0.043273662 0.10715257 0.58639046 -1314.3904 0 26200 -1314.3904 -1314.3904 -0.033882983 -0.27723618 0.08920065 0.08638658 -1314.3904 0 26300 -1314.3904 -1314.3904 -0.79953873 -0.75658748 -1.2504533 -0.39157541 -1314.3904 0 26400 -1314.3904 -1314.3904 0.0002207384 0.00068967041 -0.00041194472 0.0003844895 -1314.3904 0 26461 -1314.3904 -1314.3904 -3.5342629e-06 1.8568601e-05 2.1440051e-05 -5.0611441e-05 -1314.3904 0 Loop time of 3.19178 on 1 procs for 769 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.36540015 -1314.39037108 -1314.39037108 Force two-norm initial, final = 7.60266 1.69657e-07 Force max component initial, final = 7.30118 5.14765e-08 Final line search alpha, max atom move = 1 5.14765e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3903 | 2.3903 | 2.3903 | 0.0 | 74.89 Neigh | 0.44105 | 0.44105 | 0.44105 | 0.0 | 13.82 Comm | 0.11688 | 0.11688 | 0.11688 | 0.0 | 3.66 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.04 Other | | 0.2422 | | | 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: 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 = 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 : 26461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26461 -1314.0862 -1314.0862 1675.7413 -409.93327 60.581136 5376.5762 -1314.0862 0 26500 -1314.0994 -1314.0994 -507.13364 -223.54607 -425.64384 -872.211 -1314.0994 0 26600 -1314.1003 -1314.1003 -10.593165 -18.444474 -38.221174 24.886153 -1314.1003 0 26700 -1314.1003 -1314.1003 0.16182852 10.691433 0.68667752 -10.892625 -1314.1003 0 26800 -1314.1003 -1314.1003 1.1682655 0.63117178 -0.66518472 3.5388093 -1314.1003 0 26900 -1314.1003 -1314.1003 -0.25649456 -0.090810567 0.086323366 -0.76499649 -1314.1003 0 27000 -1314.1003 -1314.1003 -0.26167787 -0.23770751 -0.75722716 0.20990104 -1314.1003 0 27100 -1314.1003 -1314.1003 -0.13232569 0.0092297821 0.11283364 -0.51904051 -1314.1003 0 27200 -1314.1003 -1314.1003 -0.060126315 -0.20197039 0.14189546 -0.12030401 -1314.1003 0 27300 -1314.1003 -1314.1003 -0.00039008679 -0.013046991 0.003977733 0.0078989978 -1314.1003 0 27400 -1314.1003 -1314.1003 -0.00034121904 -0.00044974021 -0.00019470178 -0.00037921514 -1314.1003 0 27500 -1314.1003 -1314.1003 4.3499952e-07 3.2376067e-07 2.5556599e-06 -1.574422e-06 -1314.1003 0 27600 -1314.1003 -1314.1003 6.2660512e-08 6.1005709e-08 8.7726745e-08 3.9249081e-08 -1314.1003 0 27633 -1314.1003 -1314.1003 -2.5491742e-08 -9.9884398e-08 -3.750366e-08 6.091283e-08 -1314.1003 0 Loop time of 4.5371 on 1 procs for 1172 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.08617652 -1314.10033346 -1314.10033346 Force two-norm initial, final = 5.68578 1.88148e-10 Force max component initial, final = 5.47004 1.01645e-10 Final line search alpha, max atom move = 1 1.01645e-10 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4794 | 3.4794 | 3.4794 | 0.0 | 76.69 Neigh | 0.44131 | 0.44131 | 0.44131 | 0.0 | 9.73 Comm | 0.20159 | 0.20159 | 0.20159 | 0.0 | 4.44 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.01 Modify | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.04 Other | | 0.4128 | | | 9.10 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: 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 = 147 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 : 27633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27633 -1313.8988 -1313.8988 1052.0892 -365.45527 13.569441 3508.1536 -1313.8988 0 27700 -1313.905 -1313.905 -77.013905 -102.55705 -95.55369 -32.930977 -1313.905 0 27800 -1313.9051 -1313.9051 -0.0081210354 15.828324 -14.358025 -1.4946627 -1313.9051 0 27900 -1313.9051 -1313.9051 1.2428267 2.6730539 0.67581069 0.37961556 -1313.9051 0 28000 -1313.9051 -1313.9051 0.63142974 -0.65657661 0.34902522 2.2018406 -1313.9051 0 28100 -1313.9051 -1313.9051 0.0010180295 0.00033528221 -0.0011341958 0.0038530022 -1313.9051 0 28200 -1313.9051 -1313.9051 0.00041716189 0.00057745348 0.00037432135 0.00029971086 -1313.9051 0 28300 -1313.9051 -1313.9051 1.3029435e-06 1.3646947e-05 -3.2712703e-06 -6.4668459e-06 -1313.9051 0 28373 -1313.9051 -1313.9051 -8.6979329e-09 -1.7971598e-08 -7.6490929e-08 6.8368728e-08 -1313.9051 0 Loop time of 2.93463 on 1 procs for 740 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.89875632 -1313.90508938 -1313.90508938 Force two-norm initial, final = 3.72393 1.91038e-10 Force max component initial, final = 3.56994 7.78483e-11 Final line search alpha, max atom move = 1 7.78483e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3327 | 2.3327 | 2.3327 | 0.0 | 79.49 Neigh | 0.28567 | 0.28567 | 0.28567 | 0.0 | 9.73 Comm | 0.097248 | 0.097248 | 0.097248 | 0.0 | 3.31 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.03 Other | | 0.2178 | | | 7.42 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: 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 = 124 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 : 28373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28373 -1313.7998 -1313.7998 580.71888 -169.86386 14.224882 1897.7956 -1313.7998 0 28400 -1313.8015 -1313.8015 -37.514891 180.53867 -90.271778 -202.81157 -1313.8015 0 28500 -1313.8016 -1313.8016 -10.029751 -17.924482 -31.08657 18.921799 -1313.8016 0 28600 -1313.8016 -1313.8016 -1.8169264 -0.33733145 -1.746836 -3.3666116 -1313.8016 0 28700 -1313.8016 -1313.8016 -0.3819739 -0.49631705 -0.34363357 -0.30597106 -1313.8016 0 28800 -1313.8016 -1313.8016 -0.033047279 -0.020835631 -0.0074678109 -0.070838396 -1313.8016 0 28900 -1313.8016 -1313.8016 7.1134223e-05 0.00010695652 0.00015363385 -4.71877e-05 -1313.8016 0 29000 -1313.8016 -1313.8016 -4.4619753e-06 -5.0238672e-06 -3.880867e-06 -4.4811917e-06 -1313.8016 0 29065 -1313.8016 -1313.8016 5.9239462e-08 6.9288202e-08 4.3105041e-08 6.5325143e-08 -1313.8016 0 Loop time of 2.73026 on 1 procs for 692 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.79980414 -1313.80162696 -1313.80162696 Force two-norm initial, final = 2.0085 1.87398e-10 Force max component initial, final = 1.93151 7.05251e-11 Final line search alpha, max atom move = 1 7.05251e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1786 | 2.1786 | 2.1786 | 0.0 | 79.80 Neigh | 0.23552 | 0.23552 | 0.23552 | 0.0 | 8.63 Comm | 0.087888 | 0.087888 | 0.087888 | 0.0 | 3.22 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.04 Other | | 0.227 | | | 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: 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 = 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 : 29065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29065 -1313.7877 -1313.7877 118.98447 68.306786 7.589026 281.05761 -1313.7877 0 29100 -1313.7877 -1313.7877 -15.82441 -13.26073 -20.949043 -13.263458 -1313.7877 0 29200 -1313.7877 -1313.7877 -4.4757788 -2.5496444 -1.9456642 -8.9320279 -1313.7877 0 29300 -1313.7877 -1313.7877 0.44348239 0.0091836616 0.87495732 0.44630617 -1313.7877 0 29400 -1313.7877 -1313.7877 -0.043871024 0.0094426223 -0.065787447 -0.075268247 -1313.7877 0 29500 -1313.7877 -1313.7877 0.0001174409 0.00014483786 -2.2164319e-05 0.00022964915 -1313.7877 0 29600 -1313.7877 -1313.7877 8.6626913e-06 1.5187424e-05 2.0962924e-06 8.7043579e-06 -1313.7877 0 29700 -1313.7877 -1313.7877 -1.5258342e-08 -1.5643285e-08 -1.9776551e-08 -1.035519e-08 -1313.7877 0 29707 -1313.7877 -1313.7877 6.859376e-08 2.096034e-07 1.7091199e-08 -2.0913317e-08 -1313.7877 0 Loop time of 2.38737 on 1 procs for 642 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.78766319 -1313.78770027 -1313.78770027 Force two-norm initial, final = 0.302999 2.16428e-10 Force max component initial, final = 0.286073 2.13346e-10 Final line search alpha, max atom move = 1 2.13346e-10 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8882 | 1.8882 | 1.8882 | 0.0 | 79.09 Neigh | 0.075128 | 0.075128 | 0.075128 | 0.0 | 3.15 Comm | 0.13685 | 0.13685 | 0.13685 | 0.0 | 5.73 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.013156 | 0.013156 | 0.013156 | 0.0 | 0.55 Other | | 0.2738 | | | 11.47 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: 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 = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29707 -1313.862 -1313.862 -496.8264 67.727199 -148.95011 -1409.2563 -1313.862 0 29800 -1313.863 -1313.863 -10.110964 -17.792738 -62.36325 49.823095 -1313.863 0 29900 -1313.863 -1313.863 -0.58143663 -0.17327504 -0.71838298 -0.85265187 -1313.863 0 30000 -1313.863 -1313.863 0.035368333 -0.099017433 0.41139615 -0.20627372 -1313.863 0 30100 -1313.863 -1313.863 0.37231057 0.23409269 0.5174389 0.36540012 -1313.863 0 30200 -1313.863 -1313.863 0.10340786 0.15504335 0.11653754 0.038642685 -1313.863 0 30300 -1313.863 -1313.863 0.059309932 -0.027319257 0.05410009 0.15114896 -1313.863 0 30317 -1313.863 -1313.863 -0.080128396 -0.085563648 -0.045642687 -0.10917885 -1313.863 0 Loop time of 2.44403 on 1 procs for 610 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.86198431 -1313.86298848 -1313.86298848 Force two-norm initial, final = 1.49208 0.000227172 Force max component initial, final = 1.43443 0.000111128 Final line search alpha, max atom move = 1 0.000111128 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8391 | 1.8391 | 1.8391 | 0.0 | 75.25 Neigh | 0.30119 | 0.30119 | 0.30119 | 0.0 | 12.32 Comm | 0.098188 | 0.098188 | 0.098188 | 0.0 | 4.02 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.013213 | 0.013213 | 0.013213 | 0.0 | 0.54 Other | | 0.1922 | | | 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: 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 = 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 : 30317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30317 -1314.0245 -1314.0245 -842.42233 285.61748 9.97985 -2822.8643 -1314.0245 0 30400 -1314.0289 -1314.0289 9.5399207 148.37655 -67.297627 -52.45916 -1314.0289 0 30500 -1314.0289 -1314.0289 -0.12978521 9.703797 -2.9300614 -7.1630912 -1314.0289 0 30600 -1314.0289 -1314.0289 -0.64464083 -2.6781761 -0.27639093 1.0206446 -1314.0289 0 30700 -1314.0289 -1314.0289 -1.3209897 -0.7054665 -1.5010353 -1.7564674 -1314.0289 0 30775 -1314.0289 -1314.0289 0.0087078608 0.035636334 -0.038271969 0.028759217 -1314.0289 0 Loop time of 2.01218 on 1 procs for 458 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.02447758 -1314.02892138 -1314.02892138 Force two-norm initial, final = 2.99658 0.000139074 Force max component initial, final = 2.87309 3.89485e-05 Final line search alpha, max atom move = 1 3.89485e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3311 | 1.3311 | 1.3311 | 0.0 | 66.15 Neigh | 0.37068 | 0.37068 | 0.37068 | 0.0 | 18.42 Comm | 0.064332 | 0.064332 | 0.064332 | 0.0 | 3.20 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.03 Other | | 0.2453 | | | 12.19 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: 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 = 154 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 : 30775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30775 -1314.2783 -1314.2783 -1395.6131 329.49775 -55.862465 -4460.4746 -1314.2783 0 30800 -1314.2881 -1314.2881 -188.10907 -14.761289 -318.15108 -231.41483 -1314.2881 0 30900 -1314.2891 -1314.2891 9.307898 17.741829 19.079154 -8.8972896 -1314.2891 0 31000 -1314.2891 -1314.2891 -7.2670214 -10.088823 -9.8973645 -1.8148772 -1314.2891 0 31100 -1314.2891 -1314.2891 -0.68033138 -0.51756469 -2.6893347 1.1659052 -1314.2891 0 31200 -1314.2891 -1314.2891 -0.57460822 -0.93256698 -0.37004322 -0.42121445 -1314.2891 0 31300 -1314.2891 -1314.2891 -0.01267553 -0.11777277 0.074929108 0.0048170734 -1314.2891 0 31400 -1314.2891 -1314.2891 -0.017621259 -0.013945985 -0.025736193 -0.0131816 -1314.2891 0 31500 -1314.2891 -1314.2891 -0.031528809 -0.088878086 -0.014039008 0.0083306669 -1314.2891 0 31600 -1314.2891 -1314.2891 -0.00023879916 0.00064133943 -0.0011987263 -0.00015901061 -1314.2891 0 31700 -1314.2891 -1314.2891 -8.1157661e-06 -1.3044258e-05 6.5489303e-08 -1.1368529e-05 -1314.2891 0 31800 -1314.2891 -1314.2891 9.7503357e-09 8.4894573e-08 -8.4963562e-08 2.9319996e-08 -1314.2891 0 31811 -1314.2891 -1314.2891 3.2374513e-08 6.7400732e-08 -1.7882054e-08 4.760486e-08 -1314.2891 0 Loop time of 4.00741 on 1 procs for 1036 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 = -1314.27828958 -1314.28913842 -1314.28913842 Force two-norm initial, final = 4.71552 1.33888e-10 Force max component initial, final = 4.53927 6.85765e-11 Final line search alpha, max atom move = 1 6.85765e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.139 | 3.139 | 3.139 | 0.0 | 78.33 Neigh | 0.29472 | 0.29472 | 0.29472 | 0.0 | 7.35 Comm | 0.12389 | 0.12389 | 0.12389 | 0.0 | 3.09 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.04 Other | | 0.448 | | | 11.18 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: 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 = 142 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 : 31811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31811 -1314.6265 -1314.6265 -1832.1911 464.6828 9.9841135 -5971.2402 -1314.6265 0 31900 -1314.6461 -1314.6461 -37.44232 119.94976 -30.00217 -202.27455 -1314.6461 0 32000 -1314.6463 -1314.6463 3.5335163 4.3480317 -0.20753685 6.4600542 -1314.6463 0 32100 -1314.6463 -1314.6463 1.5729491 2.1523163 -0.37556632 2.9420972 -1314.6463 0 32200 -1314.6463 -1314.6463 1.3603297 1.0050886 2.1321493 0.94375117 -1314.6463 0 32300 -1314.6463 -1314.6463 0.0042185252 0.014376658 0.0055813152 -0.0073023977 -1314.6463 0 32400 -1314.6463 -1314.6463 0.00017225684 -9.3423031e-05 0.00034913274 0.00026106081 -1314.6463 0 32469 -1314.6463 -1314.6463 -6.7740037e-07 -6.1269484e-07 -5.2956213e-07 -8.8994413e-07 -1314.6463 0 Loop time of 2.7434 on 1 procs for 658 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 = -1314.62648766 -1314.64633997 -1314.64633997 Force two-norm initial, final = 6.31486 1.72957e-09 Force max component initial, final = 6.07548 9.05477e-10 Final line search alpha, max atom move = 1 9.05477e-10 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9687 | 1.9687 | 1.9687 | 0.0 | 71.76 Neigh | 0.41446 | 0.41446 | 0.41446 | 0.0 | 15.11 Comm | 0.077582 | 0.077582 | 0.077582 | 0.0 | 2.83 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.04 Other | | 0.2815 | | | 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: 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 = 156 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32469 -1315.0741 -1315.0741 -2335.9141 503.82975 -33.805478 -7477.7665 -1315.0741 0 32500 -1315.1027 -1315.1027 -971.83704 -1223.3658 -362.56781 -1329.5774 -1315.1027 0 32600 -1315.1059 -1315.1059 -9.2180206 -1.4430761 -5.4297474 -20.781238 -1315.1059 0 32700 -1315.1059 -1315.1059 -0.8030899 3.9630545 -23.141732 16.769408 -1315.1059 0 32800 -1315.1059 -1315.1059 0.52517801 0.9281666 0.15527774 0.49208967 -1315.1059 0 32900 -1315.1059 -1315.1059 -2.2266645 -0.89968902 -4.2512845 -1.5290201 -1315.1059 0 33000 -1315.1059 -1315.1059 0.012213025 -0.13075805 0.0076354249 0.1597617 -1315.1059 0 33100 -1315.1059 -1315.1059 0.0025503878 -0.033100468 -0.044451741 0.085203373 -1315.1059 0 33200 -1315.1059 -1315.1059 -0.069090898 -0.058619882 -0.062429299 -0.086223513 -1315.1059 0 33300 -1315.1059 -1315.1059 0.00035221735 -0.00024513308 0.00085762361 0.00044416153 -1315.1059 0 33400 -1315.1059 -1315.1059 2.5640849e-06 3.1654708e-06 2.4170041e-06 2.1097799e-06 -1315.1059 0 33444 -1315.1059 -1315.1059 4.355517e-08 5.4552094e-07 -4.3414046e-07 1.9285037e-08 -1315.1059 0 Loop time of 3.92353 on 1 procs for 975 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.0741205 -1315.10593524 -1315.10593524 Force two-norm initial, final = 7.9041 7.81002e-10 Force max component initial, final = 7.60626 5.54688e-10 Final line search alpha, max atom move = 1 5.54688e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9269 | 2.9269 | 2.9269 | 0.0 | 74.60 Neigh | 0.52803 | 0.52803 | 0.52803 | 0.0 | 13.46 Comm | 0.16708 | 0.16708 | 0.16708 | 0.0 | 4.26 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0013835 | 0.0013835 | 0.0013835 | 0.0 | 0.04 Other | | 0.2999 | | | 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: 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 = 201 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 : 33444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33444 -1315.6277 -1315.6277 -2782.484 573.57469 9.8496453 -8930.8763 -1315.6277 0 33500 -1315.6724 -1315.6724 -196.32003 112.26764 124.13085 -825.35858 -1315.6724 0 33600 -1315.6742 -1315.6742 22.70961 -45.767171 44.526983 69.369017 -1315.6742 0 33700 -1315.6742 -1315.6742 -0.14413691 -0.69514032 0.63568023 -0.37295065 -1315.6742 0 33800 -1315.6742 -1315.6742 -0.46138183 -0.26851314 -0.5563763 -0.55925605 -1315.6742 0 33900 -1315.6742 -1315.6742 -0.85616033 0.18989719 0.70015668 -3.4585348 -1315.6742 0 34000 -1315.6742 -1315.6742 -0.047354658 0.2400178 -0.13740565 -0.24467613 -1315.6742 0 34100 -1315.6742 -1315.6742 0.10184095 0.10783205 0.12111495 0.076575862 -1315.6742 0 34200 -1315.6742 -1315.6742 -0.00043113174 -0.00035139098 -0.0006188123 -0.00032319194 -1315.6742 0 34292 -1315.6742 -1315.6742 9.9695725e-08 3.7504041e-08 1.1770035e-07 1.4388278e-07 -1315.6742 0 Loop time of 3.42002 on 1 procs for 848 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.62766575 -1315.67421278 -1315.67421278 Force two-norm initial, final = 9.44203 2.97446e-10 Force max component initial, final = 9.08123 1.46305e-10 Final line search alpha, max atom move = 1 1.46305e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6386 | 2.6386 | 2.6386 | 0.0 | 77.15 Neigh | 0.37325 | 0.37325 | 0.37325 | 0.0 | 10.91 Comm | 0.16245 | 0.16245 | 0.16245 | 0.0 | 4.75 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.03 Other | | 0.2442 | | | 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: 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 = 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 : 34292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34292 -1316.2928 -1316.2928 -3314.9476 466.18982 -8.8368858 -10402.196 -1316.2928 0 34300 -1316.3361 -1316.3361 -406.74183 -327.24361 434.48707 -1327.4689 -1316.3361 0 34400 -1316.3572 -1316.3572 -7.6650774 140.00429 -221.62237 58.622846 -1316.3572 0 34500 -1316.3573 -1316.3573 -25.587597 -43.297757 -15.327716 -18.137319 -1316.3573 0 34600 -1316.3573 -1316.3573 0.29511009 -1.1013342 -0.82708901 2.8137535 -1316.3573 0 34700 -1316.3573 -1316.3573 -11.151241 -12.851278 -12.339571 -8.2628745 -1316.3573 0 34800 -1316.3573 -1316.3573 0.033454689 -0.080518817 0.10983163 0.07105125 -1316.3573 0 34900 -1316.3573 -1316.3573 0.0082653135 0.029487225 0.027390807 -0.032082091 -1316.3573 0 35000 -1316.3573 -1316.3573 0.0026137527 0.036708355 -0.043223124 0.014356027 -1316.3573 0 35100 -1316.3573 -1316.3573 0.0027255802 0.0045540305 -0.00087450727 0.0044972173 -1316.3573 0 35200 -1316.3573 -1316.3573 0.00014215526 0.00013685753 0.00024342448 4.6183775e-05 -1316.3573 0 35300 -1316.3573 -1316.3573 1.0188865e-06 5.7341823e-06 2.3696137e-06 -5.0471365e-06 -1316.3573 0 35379 -1316.3573 -1316.3573 4.2060447e-06 4.9398083e-06 -8.8611729e-06 1.6539499e-05 -1316.3573 0 Loop time of 4.29568 on 1 procs for 1087 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.29281569 -1316.35726145 -1316.35726145 Force two-norm initial, final = 10.9884 1.98206e-08 Force max component initial, final = 10.573 1.68112e-08 Final line search alpha, max atom move = 1 1.68112e-08 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.265 | 3.265 | 3.265 | 0.0 | 76.01 Neigh | 0.50702 | 0.50702 | 0.50702 | 0.0 | 11.80 Comm | 0.15955 | 0.15955 | 0.15955 | 0.0 | 3.71 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.01 Modify | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 0.04 Other | | 0.3622 | | | 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: 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 = 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 : 35379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35379 -1317.0744 -1317.0744 -3820.1365 341.99422 -25.957875 -11776.446 -1317.0744 0 35400 -1317.1463 -1317.1463 -2088.8567 -713.08076 -1520.7417 -4032.7475 -1317.1463 0 35500 -1317.159 -1317.159 -0.94858698 170.22536 -9.033787 -164.03733 -1317.159 0 35600 -1317.1592 -1317.1592 -4.8613329 -3.4814019 -3.0263916 -8.0762051 -1317.1592 0 35700 -1317.1592 -1317.1592 -5.325837 -1.7978371 -1.9681953 -12.211479 -1317.1592 0 35800 -1317.1592 -1317.1592 -0.69777195 1.8375666 -0.94034813 -2.9905343 -1317.1592 0 35900 -1317.1592 -1317.1592 0.18074886 0.085399199 0.33161062 0.12523676 -1317.1592 0 35979 -1317.1592 -1317.1592 -0.021721078 -0.080042176 -0.00093229185 0.015811235 -1317.1592 0 Loop time of 2.24088 on 1 procs for 600 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.07442167 -1317.15920785 -1317.15920785 Force two-norm initial, final = 12.4383 8.31458e-05 Force max component initial, final = 11.9641 8.12674e-05 Final line search alpha, max atom move = 1 8.12674e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4769 | 1.4769 | 1.4769 | 0.0 | 65.91 Neigh | 0.49662 | 0.49662 | 0.49662 | 0.0 | 22.16 Comm | 0.075866 | 0.075866 | 0.075866 | 0.0 | 3.39 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.03 Other | | 0.1907 | | | 8.51 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: 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 = 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 : 35979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35979 -1317.9742 -1317.9742 -4260.3841 124.77928 105.89036 -13011.822 -1317.9742 0 36000 -1318.0651 -1318.0651 -3750.2231 -1387.3427 -5257.515 -4605.8116 -1318.0651 0 36100 -1318.0799 -1318.0799 4.5821366 77.965192 -69.085403 4.8666208 -1318.0799 0 36200 -1318.08 -1318.08 0.92888542 1.1045058 3.9191536 -2.2370032 -1318.08 0 36300 -1318.08 -1318.08 -0.55213908 1.6984154 -3.1781017 -0.17673088 -1318.08 0 36400 -1318.08 -1318.08 0.59607337 0.54713186 -0.59479954 1.8358878 -1318.08 0 36500 -1318.08 -1318.08 0.25194022 0.4874089 0.40761469 -0.13920292 -1318.08 0 36600 -1318.08 -1318.08 0.084385088 0.026753583 -0.020226159 0.24662784 -1318.08 0 36654 -1318.08 -1318.08 0.10003871 0.066845693 0.39308177 -0.15981134 -1318.08 0 Loop time of 2.50098 on 1 procs for 675 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.97420833 -1318.08003334 -1318.08003334 Force two-norm initial, final = 13.7453 0.000595193 Force max component initial, final = 13.212 0.000398918 Final line search alpha, max atom move = 1 0.000398918 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6429 | 1.6429 | 1.6429 | 0.0 | 65.69 Neigh | 0.46539 | 0.46539 | 0.46539 | 0.0 | 18.61 Comm | 0.1046 | 0.1046 | 0.1046 | 0.0 | 4.18 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.04 Other | | 0.287 | | | 11.48 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: 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 = 199 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36654 -1318.9833 -1318.9833 -4697.9808 -277.15078 196.31146 -14013.103 -1318.9833 0 36700 -1319.1026 -1319.1026 -405.53806 49.658978 84.937563 -1351.2107 -1319.1026 0 36800 -1319.1088 -1319.1088 -50.09149 -108.92151 -7.4495716 -33.903392 -1319.1088 0 36900 -1319.1089 -1319.1089 -2.3224925 17.756583 24.531945 -49.256006 -1319.1089 0 37000 -1319.1089 -1319.1089 -9.7049374 -27.500559 7.2702692 -8.8845221 -1319.1089 0 37100 -1319.1089 -1319.1089 -3.1152427 0.43398779 -3.5082616 -6.2714544 -1319.1089 0 37200 -1319.1089 -1319.1089 0.1754965 0.46845188 0.11620967 -0.058172065 -1319.1089 0 37300 -1319.1089 -1319.1089 -0.25063972 -0.14229413 -0.33221542 -0.27740961 -1319.1089 0 37400 -1319.1089 -1319.1089 0.0098090276 0.005026497 0.022372283 0.002028303 -1319.1089 0 37500 -1319.1089 -1319.1089 0.00203849 0.0015978919 0.0018957744 0.0026218036 -1319.1089 0 37600 -1319.1089 -1319.1089 -1.630818e-06 -5.1987782e-07 -3.0692664e-07 -4.0656494e-06 -1319.1089 0 37700 -1319.1089 -1319.1089 5.7241917e-07 -1.6934203e-06 1.5361045e-06 1.8745734e-06 -1319.1089 0 37714 -1319.1089 -1319.1089 -2.784734e-08 -4.633932e-08 -1.8082618e-07 1.4362349e-07 -1319.1089 0 Loop time of 3.62877 on 1 procs for 1060 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.98327725 -1319.10890071 -1319.10890071 Force two-norm initial, final = 14.8132 2.69713e-10 Force max component initial, final = 14.2203 1.83395e-10 Final line search alpha, max atom move = 1 1.83395e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5704 | 2.5704 | 2.5704 | 0.0 | 70.83 Neigh | 0.49281 | 0.49281 | 0.49281 | 0.0 | 13.58 Comm | 0.15733 | 0.15733 | 0.15733 | 0.0 | 4.34 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 0.04 Other | | 0.4064 | | | 11.20 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: 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 = 302 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 : 37714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37714 -1320.0774 -1320.0774 -4922.4994 -697.77901 446.66885 -14516.388 -1320.0774 0 37800 -1320.2145 -1320.2145 -134.27411 151.20449 -656.29506 102.26823 -1320.2145 0 37900 -1320.2157 -1320.2157 12.854899 153.08438 -24.789392 -89.730291 -1320.2157 0 38000 -1320.2157 -1320.2157 3.2725991 7.467984 1.0822657 1.2675476 -1320.2157 0 38100 -1320.2157 -1320.2157 -0.66920953 -0.84725061 -1.2195156 0.059137605 -1320.2157 0 38200 -1320.2157 -1320.2157 0.57858734 0.5644753 0.51978392 0.65150279 -1320.2157 0 38300 -1320.2157 -1320.2157 0.043233353 -0.027989437 0.051413041 0.10627646 -1320.2157 0 38400 -1320.2157 -1320.2157 0.014854571 -0.0029824303 0.023602388 0.023943755 -1320.2157 0 38500 -1320.2157 -1320.2157 7.970122e-07 -1.3966142e-05 1.5106228e-05 1.2509508e-06 -1320.2157 0 38557 -1320.2157 -1320.2157 8.3406078e-08 1.7148057e-07 2.0285371e-07 -1.2411605e-07 -1320.2157 0 Loop time of 2.97853 on 1 procs for 843 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.07737342 -1320.21572302 -1320.21572302 Force two-norm initial, final = 15.377 4.92317e-10 Force max component initial, final = 14.7217 2.056e-10 Final line search alpha, max atom move = 1 2.056e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.227 | 2.227 | 2.227 | 0.0 | 74.77 Neigh | 0.38107 | 0.38107 | 0.38107 | 0.0 | 12.79 Comm | 0.084792 | 0.084792 | 0.084792 | 0.0 | 2.85 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.04 Other | | 0.2844 | | | 9.55 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: 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 = 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 : 38557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38557 -1321.2038 -1321.2038 -4955.3479 -1325.7554 784.37612 -14324.664 -1321.2038 0 38600 -1321.3371 -1321.3371 106.22084 131.55356 641.56111 -454.45217 -1321.3371 0 38700 -1321.342 -1321.342 230.21878 77.944555 167.86184 444.84995 -1321.342 0 38800 -1321.3422 -1321.3422 -6.652905 -3.8542911 -5.6414546 -10.462969 -1321.3422 0 38900 -1321.3422 -1321.3422 -8.3244983 -3.8549173 -8.6895528 -12.429025 -1321.3422 0 39000 -1321.3422 -1321.3422 -0.92071652 1.839756 12.1803 -16.782205 -1321.3422 0 39100 -1321.3422 -1321.3422 -0.61174282 -0.48978622 -1.0995085 -0.24593377 -1321.3422 0 39200 -1321.3422 -1321.3422 -0.4942408 -0.57854788 -0.24968632 -0.6544882 -1321.3422 0 39300 -1321.3422 -1321.3422 0.073403485 -0.075408791 0.1930787 0.10254054 -1321.3422 0 39400 -1321.3422 -1321.3422 0.03119679 0.021774931 0.042939425 0.028876013 -1321.3422 0 39500 -1321.3422 -1321.3422 0.0002890116 0.00023964532 0.00047648917 0.00015090032 -1321.3422 0 39600 -1321.3422 -1321.3422 1.0336345e-06 8.8195906e-07 1.1516425e-06 1.067302e-06 -1321.3422 0 39700 -1321.3422 -1321.3422 -1.8371443e-08 -8.3359298e-08 6.4996013e-08 -3.6751045e-08 -1321.3422 0 39741 -1321.3422 -1321.3422 -8.8727202e-08 -9.7804878e-08 -6.5541558e-08 -1.0283517e-07 -1321.3422 0 Loop time of 4.07369 on 1 procs for 1184 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.20383212 -1321.34222714 -1321.34222714 Force two-norm initial, final = 15.2445 1.61376e-10 Force max component initial, final = 14.518 1.04234e-10 Final line search alpha, max atom move = 1 1.04234e-10 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0073 | 3.0073 | 3.0073 | 0.0 | 73.82 Neigh | 0.55699 | 0.55699 | 0.55699 | 0.0 | 13.67 Comm | 0.1111 | 0.1111 | 0.1111 | 0.0 | 2.73 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.01 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.04 Other | | 0.3965 | | | 9.73 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: 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 = 277 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 : 39741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39741 -1322.2759 -1322.2759 -4687.2825 -2082.1825 1197.142 -13176.807 -1322.2759 0 39800 -1322.3884 -1322.3884 339.53286 -2454.8454 -652.82119 4126.2651 -1322.3884 0 39900 -1322.3929 -1322.3929 55.117675 -11.842762 66.60467 110.59112 -1322.3929 0 40000 -1322.393 -1322.393 -28.417529 -53.33146 -28.187746 -3.7333817 -1322.393 0 40100 -1322.393 -1322.393 -1.6212041 -0.23446403 -3.2948148 -1.3343334 -1322.393 0 40200 -1322.393 -1322.393 -0.66023982 -0.26029501 0.74453345 -2.4649579 -1322.393 0 40300 -1322.393 -1322.393 -0.0052579061 -0.015228983 -0.012019843 0.011475108 -1322.393 0 40400 -1322.393 -1322.393 -0.00082851441 -0.0036751922 -0.0033518872 0.0045415362 -1322.393 0 40500 -1322.393 -1322.393 2.2366875e-05 1.5361608e-05 2.2740708e-05 2.8998308e-05 -1322.393 0 40591 -1322.393 -1322.393 -6.4193189e-08 -6.1514919e-08 -8.2057637e-08 -4.9007011e-08 -1322.393 0 Loop time of 3.00677 on 1 procs for 850 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.27589291 -1322.39297758 -1322.39297758 Force two-norm initial, final = 14.1657 1.78644e-10 Force max component initial, final = 13.3464 8.30626e-11 Final line search alpha, max atom move = 1 8.30626e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2164 | 2.2164 | 2.2164 | 0.0 | 73.71 Neigh | 0.49352 | 0.49352 | 0.49352 | 0.0 | 16.41 Comm | 0.07527 | 0.07527 | 0.07527 | 0.0 | 2.50 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.03 Other | | 0.2204 | | | 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: 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 = 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 : 40591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40591 -1323.1673 -1323.1673 -3857.6532 -2872.6609 1907.5752 -10607.874 -1323.1673 0 40600 -1323.219 -1323.219 -1557.2555 -559.36904 -264.61144 -3847.7861 -1323.219 0 40700 -1323.2421 -1323.2421 -72.292676 84.285916 -150.35756 -150.80638 -1323.2421 0 40800 -1323.2429 -1323.2429 -21.217597 -21.592163 -12.441857 -29.618771 -1323.2429 0 40900 -1323.2429 -1323.2429 3.1459888 19.283881 -7.3838251 -2.4620898 -1323.2429 0 41000 -1323.2429 -1323.2429 1.1249029 0.16876486 1.0090926 2.1968513 -1323.2429 0 41100 -1323.2429 -1323.2429 0.23406812 0.19098874 0.20749821 0.30371742 -1323.2429 0 41200 -1323.2429 -1323.2429 0.075471097 0.075000488 0.044462483 0.10695032 -1323.2429 0 41300 -1323.2429 -1323.2429 0.0059738917 -0.0038502404 0.016072624 0.005699292 -1323.2429 0 41375 -1323.2429 -1323.2429 5.3776017e-05 4.9693558e-05 8.2669545e-05 2.8964948e-05 -1323.2429 0 Loop time of 2.73057 on 1 procs for 784 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.16729009 -1323.24289112 -1323.24289112 Force two-norm initial, final = 11.7728 1.08578e-07 Force max component initial, final = 10.7384 8.36385e-08 Final line search alpha, max atom move = 1 8.36385e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8289 | 1.8289 | 1.8289 | 0.0 | 66.98 Neigh | 0.53509 | 0.53509 | 0.53509 | 0.0 | 19.60 Comm | 0.082264 | 0.082264 | 0.082264 | 0.0 | 3.01 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.03 Other | | 0.2832 | | | 10.37 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 = 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 : 41375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41375 -1323.7472 -1323.7472 -2512.1828 -3575.1337 2726.7774 -6688.1921 -1323.7472 0 41400 -1323.7741 -1323.7741 -315.54115 -907.11499 435.04417 -474.55262 -1323.7741 0 41500 -1323.7773 -1323.7773 -104.09284 6.9933747 -130.52922 -188.74266 -1323.7773 0 41600 -1323.7774 -1323.7774 23.772356 19.991066 5.2604438 46.065559 -1323.7774 0 41700 -1323.7774 -1323.7774 4.4521022 12.984708 1.5172282 -1.1456294 -1323.7774 0 41800 -1323.7774 -1323.7774 -0.26662529 -0.91961327 0.12600842 -0.0062710048 -1323.7774 0 41900 -1323.7774 -1323.7774 0.0039569932 0.044228583 0.043635002 -0.075992606 -1323.7774 0 41943 -1323.7774 -1323.7774 0.051113089 -0.010269538 0.1187735 0.044835308 -1323.7774 0 Loop time of 2.03917 on 1 procs for 568 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.74718296 -1323.77739152 -1323.77739152 Force two-norm initial, final = 8.43022 0.000131004 Force max component initial, final = 6.76765 0.000120125 Final line search alpha, max atom move = 1 0.000120125 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3784 | 1.3784 | 1.3784 | 0.0 | 67.60 Neigh | 0.41262 | 0.41262 | 0.41262 | 0.0 | 20.23 Comm | 0.063685 | 0.063685 | 0.063685 | 0.0 | 3.12 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.03 Other | | 0.1837 | | | 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 = 172 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 : 41943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41943 -1323.943 -1323.943 -801.06428 -3710.7517 3456.1296 -2148.5707 -1323.943 0 42000 -1323.9468 -1323.9468 12.954432 10.087017 9.1306064 19.645671 -1323.9468 0 42100 -1323.9469 -1323.9469 0.87620695 -1.1593039 -1.2978127 5.0857375 -1323.9469 0 42200 -1323.9469 -1323.9469 0.25234921 0.45119601 -0.41706817 0.72291981 -1323.9469 0 42240 -1323.9469 -1323.9469 -0.12765963 -0.41737681 -0.0012966291 0.03569453 -1323.9469 0 Loop time of 1.12964 on 1 procs for 297 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 = -1323.9430133 -1323.94694802 -1323.94694802 Force two-norm initial, final = 5.61446 0.000623911 Force max component initial, final = 3.75389 0.000422302 Final line search alpha, max atom move = 1 0.000422302 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73588 | 0.73588 | 0.73588 | 0.0 | 65.14 Neigh | 0.23506 | 0.23506 | 0.23506 | 0.0 | 20.81 Comm | 0.051641 | 0.051641 | 0.051641 | 0.0 | 4.57 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.03 Other | | 0.1066 | | | 9.43 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 = 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 : 42240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42240 -1323.8926 -1323.8926 262.99472 48.967692 40.020823 699.99564 -1323.8926 0 42300 -1323.8929 -1323.8929 2.6585339 -12.5038 11.55152 8.9278821 -1323.8929 0 42400 -1323.8929 -1323.8929 -4.3686844 -10.195976 -3.7894623 0.87938469 -1323.8929 0 42500 -1323.8929 -1323.8929 -0.029011673 -0.28781286 0.40365977 -0.20288193 -1323.8929 0 42600 -1323.8929 -1323.8929 -0.0020769656 -0.01673925 0.0094817931 0.0010265605 -1323.8929 0 42700 -1323.8929 -1323.8929 0.00014701173 0.00042858482 2.1942518e-05 -9.4921599e-06 -1323.8929 0 42800 -1323.8929 -1323.8929 7.4901921e-05 8.9850073e-05 9.5702049e-05 3.915364e-05 -1323.8929 0 42888 -1323.8929 -1323.8929 5.557745e-07 -1.6693122e-07 9.1659742e-07 9.1765729e-07 -1323.8929 0 Loop time of 2.08854 on 1 procs for 648 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.89262907 -1323.8929364 -1323.8929364 Force two-norm initial, final = 0.746298 1.38023e-09 Force max component initial, final = 0.708078 9.28244e-10 Final line search alpha, max atom move = 1 9.28244e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6352 | 1.6352 | 1.6352 | 0.0 | 78.29 Neigh | 0.23984 | 0.23984 | 0.23984 | 0.0 | 11.48 Comm | 0.055259 | 0.055259 | 0.055259 | 0.0 | 2.65 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.04 Other | | 0.1573 | | | 7.53 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: 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 = 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 : 42888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42888 -1323.7292 -1323.7292 793.28103 -3563.3241 3829.0697 2114.0974 -1323.7292 0 42900 -1323.7324 -1323.7324 535.76394 -91.168628 782.09299 916.36747 -1323.7324 0 43000 -1323.7329 -1323.7329 -18.76705 -36.543068 4.4219109 -24.179993 -1323.7329 0 43100 -1323.7329 -1323.7329 -1.2285358 0.58006712 -1.0476083 -3.2180663 -1323.7329 0 43200 -1323.7329 -1323.7329 -0.47674137 -0.68458762 -0.3455124 -0.40012409 -1323.7329 0 43300 -1323.7329 -1323.7329 -0.024018824 -0.030566906 -0.032386002 -0.0091035629 -1323.7329 0 43336 -1323.7329 -1323.7329 -0.096825725 -0.047829697 -0.20258396 -0.040063519 -1323.7329 0 Loop time of 1.51711 on 1 procs for 448 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.72920215 -1323.73291963 -1323.73291963 Force two-norm initial, final = 5.74784 0.000223035 Force max component initial, final = 3.87337 0.000204891 Final line search alpha, max atom move = 1 0.000204891 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 70.79 Neigh | 0.22858 | 0.22858 | 0.22858 | 0.0 | 15.07 Comm | 0.073074 | 0.073074 | 0.073074 | 0.0 | 4.82 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.03 Other | | 0.1408 | | | 9.28 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: 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 = 97 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 : 43336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43336 -1323.3562 -1323.3562 1846.8177 -3163.2655 3843.8868 4859.8319 -1323.3562 0 43400 -1323.3704 -1323.3704 2.9637168 -33.407156 26.423281 15.875026 -1323.3704 0 43500 -1323.371 -1323.371 -28.979642 8.5976061 -71.487868 -24.048664 -1323.371 0 43600 -1323.371 -1323.371 -0.48630992 -0.79438831 3.8482436 -4.5127851 -1323.371 0 43700 -1323.371 -1323.371 0.60895128 0.40625078 0.7269946 0.69360845 -1323.371 0 43800 -1323.371 -1323.371 -0.16438546 -0.56200321 -0.14712383 0.21597066 -1323.371 0 43829 -1323.371 -1323.371 -0.036015361 -0.076276858 -0.031324799 -0.0004444265 -1323.371 0 Loop time of 1.73794 on 1 procs for 493 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 = -1323.35620817 -1323.37098824 -1323.37098824 Force two-norm initial, final = 7.21085 0.00010687 Force max component initial, final = 4.91642 7.71972e-05 Final line search alpha, max atom move = 1 7.71972e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1623 | 1.1623 | 1.1623 | 0.0 | 66.88 Neigh | 0.38962 | 0.38962 | 0.38962 | 0.0 | 22.42 Comm | 0.049969 | 0.049969 | 0.049969 | 0.0 | 2.88 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.04 Other | | 0.1353 | | | 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: 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 = 143 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 : 43829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43829 -1322.9016 -1322.9016 2438.3861 -2514.3426 3579.86 6249.6409 -1322.9016 0 43900 -1322.9237 -1322.9237 -1225.4894 -1539.3656 -771.916 -1365.1865 -1322.9237 0 44000 -1322.9241 -1322.9241 -4.7378612 -9.6016273 0.3792717 -4.991228 -1322.9241 0 44100 -1322.9241 -1322.9241 2.4006726 2.7137618 0.40394956 4.0843066 -1322.9241 0 44200 -1322.9241 -1322.9241 13.873216 13.961974 1.1226977 26.534977 -1322.9241 0 44300 -1322.9241 -1322.9241 0.062798497 0.027266686 0.1097167 0.051412103 -1322.9241 0 44400 -1322.9241 -1322.9241 0.054165352 0.14749574 -0.055849657 0.070849976 -1322.9241 0 44500 -1322.9241 -1322.9241 0.00053359378 0.028985949 -0.025663394 -0.0017217744 -1322.9241 0 44600 -1322.9241 -1322.9241 1.1492716e-06 3.3242336e-05 -2.470088e-05 -5.0936419e-06 -1322.9241 0 44697 -1322.9241 -1322.9241 6.1390205e-07 8.88759e-07 1.0355877e-07 8.4938839e-07 -1322.9241 0 Loop time of 2.9681 on 1 procs for 868 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.90157454 -1322.92410999 -1322.92410999 Force two-norm initial, final = 7.96585 1.26226e-09 Force max component initial, final = 6.32349 8.99636e-10 Final line search alpha, max atom move = 1 8.99636e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1743 | 2.1743 | 2.1743 | 0.0 | 73.25 Neigh | 0.42695 | 0.42695 | 0.42695 | 0.0 | 14.38 Comm | 0.089137 | 0.089137 | 0.089137 | 0.0 | 3.00 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.04 Other | | 0.2765 | | | 9.32 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 44697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44697 -1322.4575 -1322.4575 2470.0904 -2055.8879 3078.7242 6387.4348 -1322.4575 0 44700 -1322.4602 -1322.4602 2034.856 989.88063 611.57601 4503.1114 -1322.4602 0 44800 -1322.4798 -1322.4798 10.665488 -60.335947 188.8865 -96.554093 -1322.4798 0 44900 -1322.48 -1322.48 -5.9277598 4.558409 28.299937 -50.641626 -1322.48 0 45000 -1322.48 -1322.48 0.87876679 0.10002181 1.5874818 0.94879676 -1322.48 0 45100 -1322.48 -1322.48 0.95028337 0.12576433 2.2330079 0.49207789 -1322.48 0 45200 -1322.48 -1322.48 -0.10073639 -0.41793833 0.040200489 0.075528658 -1322.48 0 45300 -1322.48 -1322.48 0.021846835 0.10012725 -0.054515453 0.019928709 -1322.48 0 45400 -1322.48 -1322.48 0.046123119 0.058964522 0.030624112 0.048780722 -1322.48 0 45500 -1322.48 -1322.48 -4.1517467e-05 -0.0020195097 0.0022466544 -0.00035169715 -1322.48 0 45600 -1322.48 -1322.48 -3.4664803e-07 -4.9274182e-07 -3.9356044e-08 -5.0784623e-07 -1322.48 0 45700 -1322.48 -1322.48 3.7242214e-07 6.0964873e-08 9.5944834e-07 9.6853217e-08 -1322.48 0 45719 -1322.48 -1322.48 -8.8672254e-09 7.2588046e-09 -1.4647918e-08 -1.9212563e-08 -1322.48 0 Loop time of 3.33132 on 1 procs for 1022 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.45750358 -1322.48000171 -1322.48000171 Force two-norm initial, final = 7.72672 6.43813e-11 Force max component initial, final = 6.46441 1.94432e-11 Final line search alpha, max atom move = 1 1.94432e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6407 | 2.6407 | 2.6407 | 0.0 | 79.27 Neigh | 0.29918 | 0.29918 | 0.29918 | 0.0 | 8.98 Comm | 0.090392 | 0.090392 | 0.090392 | 0.0 | 2.71 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.04 Other | | 0.2995 | | | 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: 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 = 159 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 : 45719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45719 -1322.0764 -1322.0764 2026.9703 -1621.025 2340.4388 5361.4971 -1322.0764 0 45800 -1322.0929 -1322.0929 96.540188 -42.928097 191.69251 140.85615 -1322.0929 0 45900 -1322.093 -1322.093 -9.484007 -2.8589699 -9.5270066 -16.066045 -1322.093 0 46000 -1322.093 -1322.093 -0.80364721 -0.50693572 -1.2971651 -0.60684084 -1322.093 0 46100 -1322.093 -1322.093 -0.70525724 -4.0244873 0.15081653 1.757899 -1322.093 0 46200 -1322.093 -1322.093 -1.0380761 -1.4768633 -1.17366 -0.46370507 -1322.093 0 46240 -1322.093 -1322.093 0.34550618 0.4242154 0.3116566 0.30064655 -1322.093 0 Loop time of 1.50176 on 1 procs for 521 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 = -1322.07635344 -1322.09300892 -1322.09300892 Force two-norm initial, final = 6.37651 0.000615592 Force max component initial, final = 5.42738 0.000429553 Final line search alpha, max atom move = 1 0.000429553 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 67.38 Neigh | 0.35951 | 0.35951 | 0.35951 | 0.0 | 23.94 Comm | 0.053602 | 0.053602 | 0.053602 | 0.0 | 3.57 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.04 Other | | 0.07598 | | | 5.06 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: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 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 : 46240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46240 -1321.7855 -1321.7855 1609.3463 -1117.9544 1769.4987 4176.4945 -1321.7855 0 46300 -1321.7949 -1321.7949 276.78375 256.51331 523.45215 50.385779 -1321.7949 0 46400 -1321.7954 -1321.7954 -19.568859 20.169676 -45.027677 -33.848576 -1321.7954 0 46500 -1321.7954 -1321.7954 4.8573835 6.646703 2.5009314 5.4245162 -1321.7954 0 46600 -1321.7954 -1321.7954 0.8253716 0.52632392 0.81726374 1.1325272 -1321.7954 0 46700 -1321.7954 -1321.7954 -0.78871657 1.0479418 -2.3114085 -1.102683 -1321.7954 0 46800 -1321.7954 -1321.7954 -0.056670143 -0.17338889 -0.32489113 0.32826959 -1321.7954 0 46900 -1321.7954 -1321.7954 0.032241055 0.13472288 0.14946933 -0.18746904 -1321.7954 0 47000 -1321.7954 -1321.7954 -0.00067681253 0.005321854 0.01539914 -0.022751431 -1321.7954 0 47048 -1321.7954 -1321.7954 0.01417946 0.0046757024 0.014997278 0.022865399 -1321.7954 0 Loop time of 2.75719 on 1 procs for 808 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.78548582 -1321.79544439 -1321.79544439 Force two-norm initial, final = 4.9063 2.88887e-05 Force max component initial, final = 4.22865 2.31504e-05 Final line search alpha, max atom move = 1 2.31504e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0357 | 2.0357 | 2.0357 | 0.0 | 73.83 Neigh | 0.34813 | 0.34813 | 0.34813 | 0.0 | 12.63 Comm | 0.11532 | 0.11532 | 0.11532 | 0.0 | 4.18 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.010362 | 0.010362 | 0.010362 | 0.0 | 0.38 Other | | 0.2474 | | | 8.97 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: 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 = 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 : 47048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47048 -1321.6017 -1321.6017 1011.6872 -654.34165 1039.7832 2649.62 -1321.6017 0 47100 -1321.6056 -1321.6056 22.011884 156.48605 -38.453838 -51.996557 -1321.6056 0 47200 -1321.6058 -1321.6058 -0.35630739 2.6470793 1.2273886 -4.9433901 -1321.6058 0 47300 -1321.6058 -1321.6058 5.7082331 4.4618816 8.7111215 3.9516962 -1321.6058 0 47400 -1321.6058 -1321.6058 -0.22357799 -0.46310396 -0.55645095 0.34882094 -1321.6058 0 47500 -1321.6058 -1321.6058 -0.00074557934 -0.00082011486 -0.00073350504 -0.00068311813 -1321.6058 0 47566 -1321.6058 -1321.6058 -1.9809277e-05 -0.0002038551 9.2980038e-05 5.1447229e-05 -1321.6058 0 Loop time of 1.79751 on 1 procs for 518 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.60171984 -1321.60579392 -1321.60579392 Force two-norm initial, final = 3.07129 3.21409e-07 Force max component initial, final = 2.68314 2.06461e-07 Final line search alpha, max atom move = 1 2.06461e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2671 | 1.2671 | 1.2671 | 0.0 | 70.49 Neigh | 0.3116 | 0.3116 | 0.3116 | 0.0 | 17.34 Comm | 0.035504 | 0.035504 | 0.035504 | 0.0 | 1.98 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.03 Other | | 0.1826 | | | 10.16 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: 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 = 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 : 47566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47566 -1321.531 -1321.531 367.99028 -303.18082 388.21932 1018.9323 -1321.531 0 47600 -1321.5316 -1321.5316 14.706551 3.7778903 47.55038 -7.2086178 -1321.5316 0 47700 -1321.5316 -1321.5316 4.9002781 13.159274 -5.2883307 6.8298914 -1321.5316 0 47800 -1321.5316 -1321.5316 0.18241993 -1.6992284 -1.8417606 4.0882488 -1321.5316 0 47900 -1321.5316 -1321.5316 1.2934395 0.89717652 1.2791403 1.7040017 -1321.5316 0 48000 -1321.5316 -1321.5316 0.026107247 0.016382013 0.030410533 0.031529196 -1321.5316 0 48098 -1321.5316 -1321.5316 -0.00048501249 -0.00044750985 -0.00054660527 -0.00046092236 -1321.5316 0 Loop time of 1.77342 on 1 procs for 532 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.53101042 -1321.53163926 -1321.53163926 Force two-norm initial, final = 1.19138 8.76178e-07 Force max component initial, final = 1.03193 5.53595e-07 Final line search alpha, max atom move = 1 5.53595e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3352 | 1.3352 | 1.3352 | 0.0 | 75.29 Neigh | 0.17338 | 0.17338 | 0.17338 | 0.0 | 9.78 Comm | 0.105 | 0.105 | 0.105 | 0.0 | 5.92 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.04 Other | | 0.159 | | | 8.97 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: 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 = 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 : 48098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48098 -1321.5755 -1321.5755 -236.35489 104.21007 -226.90289 -586.37183 -1321.5755 0 48100 -1321.5756 -1321.5756 -85.673874 -158.58617 -101.73642 3.3009682 -1321.5756 0 48200 -1321.5757 -1321.5757 -3.2730654 -6.1742701 7.0829216 -10.727848 -1321.5757 0 48300 -1321.5757 -1321.5757 -1.2272462 -0.2380936 -1.2013683 -2.2422767 -1321.5757 0 48400 -1321.5757 -1321.5757 0.00039820133 0.14966559 -0.39093688 0.24246589 -1321.5757 0 48428 -1321.5757 -1321.5757 0.095878755 0.17206643 0.16742843 -0.051858592 -1321.5757 0 Loop time of 1.1325 on 1 procs for 330 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 = -1321.57554901 -1321.57574516 -1321.57574516 Force two-norm initial, final = 0.669225 0.000255879 Force max component initial, final = 0.593874 0.000174263 Final line search alpha, max atom move = 1 0.000174263 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79667 | 0.79667 | 0.79667 | 0.0 | 70.35 Neigh | 0.19427 | 0.19427 | 0.19427 | 0.0 | 17.15 Comm | 0.028008 | 0.028008 | 0.028008 | 0.0 | 2.47 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.03 Other | | 0.1131 | | | 9.98 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: 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 = 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 : 48428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48428 -1321.7335 -1321.7335 -827.7559 508.98327 -830.48206 -2161.7689 -1321.7335 0 48500 -1321.7362 -1321.7362 17.024202 68.980646 30.928965 -48.837005 -1321.7362 0 48600 -1321.7362 -1321.7362 3.3465711 3.2733298 4.0765105 2.6898729 -1321.7362 0 48700 -1321.7362 -1321.7362 -1.0086243 -0.58520234 -1.2836268 -1.1570437 -1321.7362 0 48800 -1321.7362 -1321.7362 0.5286927 0.35577918 0.73261565 0.49768326 -1321.7362 0 48819 -1321.7362 -1321.7362 -0.042429499 -0.057429394 -0.044122565 -0.025736539 -1321.7362 0 Loop time of 1.45888 on 1 procs for 391 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 = -1321.73349446 -1321.73624456 -1321.73624456 Force two-norm initial, final = 2.49047 8.00811e-05 Force max component initial, final = 2.18937 5.81562e-05 Final line search alpha, max atom move = 1 5.81562e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96221 | 0.96221 | 0.96221 | 0.0 | 65.96 Neigh | 0.29342 | 0.29342 | 0.29342 | 0.0 | 20.11 Comm | 0.052041 | 0.052041 | 0.052041 | 0.0 | 3.57 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.03 Other | | 0.1506 | | | 10.33 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: 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 = 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 : 48819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48819 -1322.0002 -1322.0002 -1319.969 1019.7063 -1419.4693 -3560.144 -1322.0002 0 48900 -1322.0078 -1322.0078 30.468897 -57.123148 305.9082 -157.37836 -1322.0078 0 49000 -1322.0079 -1322.0079 -1.7624053 -5.2199363 10.640476 -10.707755 -1322.0079 0 49100 -1322.0079 -1322.0079 12.845862 11.729521 0.14048923 26.667576 -1322.0079 0 49200 -1322.0079 -1322.0079 -2.6639405 -3.0699955 -1.3425711 -3.5792548 -1322.0079 0 49300 -1322.0079 -1322.0079 -0.018859259 0.062016808 0.020779854 -0.13937444 -1322.0079 0 49400 -1322.0079 -1322.0079 0.011219382 0.014949956 0.0084797188 0.010228471 -1322.0079 0 49500 -1322.0079 -1322.0079 -0.00011962589 -0.00013722793 -0.00010106031 -0.00012058943 -1322.0079 0 49600 -1322.0079 -1322.0079 2.2686291e-07 2.150436e-07 1.0304419e-06 -5.6489677e-07 -1322.0079 0 49656 -1322.0079 -1322.0079 -1.1214208e-07 -1.5791094e-07 6.9194017e-08 -2.4770932e-07 -1322.0079 0 Loop time of 2.28326 on 1 procs for 837 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.00022182 -1322.00794886 -1322.00794886 Force two-norm initial, final = 4.16492 3.0844e-10 Force max component initial, final = 3.60529 2.50857e-10 Final line search alpha, max atom move = 1 2.50857e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6292 | 1.6292 | 1.6292 | 0.0 | 71.35 Neigh | 0.30798 | 0.30798 | 0.30798 | 0.0 | 13.49 Comm | 0.11153 | 0.11153 | 0.11153 | 0.0 | 4.88 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.04 Other | | 0.2334 | | | 10.22 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: 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 = 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 : 49656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49656 -1322.362 -1322.362 -1777.8438 1363.1441 -1980.98 -4715.6955 -1322.362 0 49700 -1322.3751 -1322.3751 -971.94999 -657.11252 -1330.2607 -928.47672 -1322.3751 0 49800 -1322.376 -1322.376 -17.535428 11.049509 -0.20083555 -63.454958 -1322.376 0 49900 -1322.376 -1322.376 -8.1348529 -23.349911 7.0188231 -8.0734704 -1322.376 0 50000 -1322.376 -1322.376 3.032669 3.8521231 5.0127274 0.23315653 -1322.376 0 50100 -1322.376 -1322.376 0.28233586 -0.23583559 0.49925371 0.58358948 -1322.376 0 50200 -1322.376 -1322.376 -0.088322989 0.16002254 -0.40314834 -0.021843169 -1322.376 0 50300 -1322.376 -1322.376 -0.23263343 -0.46219019 0.23884921 -0.47455931 -1322.376 0 50400 -1322.376 -1322.376 -0.016538329 0.054803699 -0.069773043 -0.034645643 -1322.376 0 50434 -1322.376 -1322.376 0.088814366 0.10078003 0.083705218 0.081957853 -1322.376 0 Loop time of 1.89093 on 1 procs for 778 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 = -1322.36198042 -1322.37599561 -1322.37599561 Force two-norm initial, final = 5.56034 0.000157991 Force max component initial, final = 4.77483 0.000102016 Final line search alpha, max atom move = 1 0.000102016 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3906 | 1.3906 | 1.3906 | 0.0 | 73.54 Neigh | 0.28549 | 0.28549 | 0.28549 | 0.0 | 15.10 Comm | 0.07327 | 0.07327 | 0.07327 | 0.0 | 3.87 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.05 Other | | 0.1405 | | | 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: 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 = 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 : 50434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50434 -1322.7927 -1322.7927 -2081.2506 1809.4324 -2536.0664 -5517.1178 -1322.7927 0 50500 -1322.8117 -1322.8117 76.943557 -85.270303 180.00387 136.0971 -1322.8117 0 50600 -1322.8123 -1322.8123 25.028424 -13.381082 7.9454987 80.520855 -1322.8123 0 50700 -1322.8123 -1322.8123 -6.1272145 -11.854927 1.762489 -8.2892053 -1322.8123 0 50800 -1322.8123 -1322.8123 2.363343 0.48491297 0.42485831 6.1802576 -1322.8123 0 50874 -1322.8123 -1322.8123 -0.67990337 -1.079972 -0.54855049 -0.41118767 -1322.8123 0 Loop time of 1.70031 on 1 procs for 440 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.79271543 -1322.81232336 -1322.81232336 Force two-norm initial, final = 6.64664 0.00130444 Force max component initial, final = 5.58525 0.00109294 Final line search alpha, max atom move = 1 0.00109294 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1474 | 1.1474 | 1.1474 | 0.0 | 67.48 Neigh | 0.35257 | 0.35257 | 0.35257 | 0.0 | 20.74 Comm | 0.070979 | 0.070979 | 0.070979 | 0.0 | 4.17 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.03 Other | | 0.1288 | | | 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: 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 = 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 : 50874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50874 -1323.2478 -1323.2478 -2241.8167 2244.0505 -3049.1067 -5920.3939 -1323.2478 0 50900 -1323.2672 -1323.2672 -125.35696 -7.0150455 46.972699 -416.02853 -1323.2672 0 51000 -1323.2695 -1323.2695 -2.7080638 -76.334528 17.909408 50.300928 -1323.2695 0 51100 -1323.2697 -1323.2697 0.45882418 0.0041025896 7.1748236 -5.8024537 -1323.2697 0 51200 -1323.2697 -1323.2697 0.71773356 4.8193483 -4.303235 1.6370874 -1323.2697 0 51300 -1323.2697 -1323.2697 0.37425288 -1.147444 0.55122754 1.7189751 -1323.2697 0 51358 -1323.2697 -1323.2697 -0.3681717 -0.56161905 -0.35574982 -0.18714624 -1323.2697 0 Loop time of 1.23373 on 1 procs for 484 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.24780193 -1323.26967951 -1323.26967951 Force two-norm initial, final = 7.342 0.000803244 Force max component initial, final = 5.9922 0.000568201 Final line search alpha, max atom move = 1 0.000568201 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79911 | 0.79911 | 0.79911 | 0.0 | 64.77 Neigh | 0.24323 | 0.24323 | 0.24323 | 0.0 | 19.72 Comm | 0.04344 | 0.04344 | 0.04344 | 0.0 | 3.52 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.05 Other | | 0.1472 | | | 11.93 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 = 165 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 : 51358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51358 -1323.6526 -1323.6526 -1900.2047 2753.2084 -3465.6944 -4988.1282 -1323.6526 0 51400 -1323.6686 -1323.6686 30.8731 339.97647 -402.00799 154.65082 -1323.6686 0 51500 -1323.6694 -1323.6694 -35.213326 37.730776 -130.91598 -12.454773 -1323.6694 0 51600 -1323.6694 -1323.6694 -3.8250635 1.1876 -0.71539423 -11.947396 -1323.6694 0 51700 -1323.6694 -1323.6694 -2.9366718 -2.226748 -4.0424313 -2.5408359 -1323.6694 0 51800 -1323.6694 -1323.6694 -0.44680932 -0.64459879 0.21686325 -0.91269242 -1323.6694 0 51900 -1323.6694 -1323.6694 0.041857314 0.14704525 0.23527801 -0.25675131 -1323.6694 0 51988 -1323.6694 -1323.6694 0.007607502 0.056402016 0.035854743 -0.069434254 -1323.6694 0 Loop time of 2.26747 on 1 procs for 630 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 = -1323.65261015 -1323.66939269 -1323.66939269 Force two-norm initial, final = 6.93448 0.000106605 Force max component initial, final = 5.04747 7.02641e-05 Final line search alpha, max atom move = 1 7.02641e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5557 | 1.5557 | 1.5557 | 0.0 | 68.61 Neigh | 0.41759 | 0.41759 | 0.41759 | 0.0 | 18.42 Comm | 0.068582 | 0.068582 | 0.068582 | 0.0 | 3.02 Output | 0.016299 | 0.016299 | 0.016299 | 0.0 | 0.72 Modify | 0.016435 | 0.016435 | 0.016435 | 0.0 | 0.72 Other | | 0.1928 | | | 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: 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 = 182 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51988 -1323.8963 -1323.8963 -1102.5752 3308.5591 -3678.4196 -2937.8651 -1323.8963 0 52000 -1323.9016 -1323.9016 -207.82057 -88.588195 -403.12065 -131.75287 -1323.9016 0 52100 -1323.9027 -1323.9027 -30.50785 64.797715 -8.1743194 -148.14695 -1323.9027 0 52200 -1323.9027 -1323.9027 -1.7794889 -1.6617843 -4.6564897 0.97980727 -1323.9027 0 52300 -1323.9027 -1323.9027 -4.1936458 2.020282 -5.8433679 -8.7578516 -1323.9027 0 52400 -1323.9027 -1323.9027 0.28353826 0.10063199 0.28249602 0.46748677 -1323.9027 0 52500 -1323.9027 -1323.9027 -0.11466105 -0.1719466 -0.17575707 0.0037205158 -1323.9027 0 52600 -1323.9027 -1323.9027 0.0056162491 0.025666755 0.030520245 -0.039338253 -1323.9027 0 52700 -1323.9027 -1323.9027 -6.1267212e-05 0.0026593513 -0.00362431 0.00078115709 -1323.9027 0 52800 -1323.9027 -1323.9027 -2.6646126e-05 -2.8275921e-05 -2.5128491e-05 -2.6533966e-05 -1323.9027 0 52900 -1323.9027 -1323.9027 -4.9353146e-08 -2.6842687e-07 -1.5433671e-07 2.7470414e-07 -1323.9027 0 52920 -1323.9027 -1323.9027 1.8365704e-07 2.3078567e-07 -4.9126331e-09 3.2509807e-07 -1323.9027 0 Loop time of 3.00729 on 1 procs for 932 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.89626189 -1323.90272741 -1323.90272741 Force two-norm initial, final = 5.89778 4.06437e-10 Force max component initial, final = 3.72148 3.28915e-10 Final line search alpha, max atom move = 1 3.28915e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2832 | 2.2832 | 2.2832 | 0.0 | 75.92 Neigh | 0.21968 | 0.21968 | 0.21968 | 0.0 | 7.30 Comm | 0.1946 | 0.1946 | 0.1946 | 0.0 | 6.47 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.04 Other | | 0.3085 | | | 10.26 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 = 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 : 52920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52920 -1323.851 -1323.851 251.98796 3711.7512 -3619.0767 663.28939 -1323.851 0 53000 -1323.8523 -1323.8523 2.1152006 2.7123995 -0.5755263 4.2087286 -1323.8523 0 53100 -1323.8523 -1323.8523 -0.648639 1.0487444 -1.9445803 -1.0500811 -1323.8523 0 53200 -1323.8523 -1323.8523 -0.41150744 -0.78205275 0.010831455 -0.46330102 -1323.8523 0 53269 -1323.8523 -1323.8523 -0.097760569 0.13366315 -0.041175174 -0.38576969 -1323.8523 0 Loop time of 1.17602 on 1 procs for 349 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.85102318 -1323.8522903 -1323.8522903 Force two-norm initial, final = 5.29131 0.000499525 Force max component initial, final = 3.7548 0.00039024 Final line search alpha, max atom move = 1 0.00039024 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94761 | 0.94761 | 0.94761 | 0.0 | 80.58 Neigh | 0.10733 | 0.10733 | 0.10733 | 0.0 | 9.13 Comm | 0.038084 | 0.038084 | 0.038084 | 0.0 | 3.24 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.04 Other | | 0.0825 | | | 7.02 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 = 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 : 53269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53269 -1323.4237 -1323.4237 2077.1859 3871.779 -3216.1304 5575.9089 -1323.4237 0 53300 -1323.4414 -1323.4414 -242.54038 -604.80198 67.072096 -189.89125 -1323.4414 0 53400 -1323.4428 -1323.4428 -26.213159 -34.287424 20.655479 -65.007533 -1323.4428 0 53500 -1323.4428 -1323.4428 14.432627 25.482486 41.589943 -23.774549 -1323.4428 0 53600 -1323.4429 -1323.4429 0.76316047 -0.6513971 0.064618991 2.8762595 -1323.4429 0 53700 -1323.4429 -1323.4429 0.013015019 -0.11378657 0.080178585 0.072653046 -1323.4429 0 53800 -1323.4429 -1323.4429 0.0091828371 0.012339034 0.0088729638 0.0063365138 -1323.4429 0 53812 -1323.4429 -1323.4429 -0.00037894776 0.00053075102 -2.2320378e-05 -0.0016452739 -1323.4429 0 Loop time of 1.07874 on 1 procs for 543 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 = -1323.423675 -1323.4428524 -1323.4428524 Force two-norm initial, final = 7.80969 2.08163e-06 Force max component initial, final = 5.6407 1.66428e-06 Final line search alpha, max atom move = 1 1.66428e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75124 | 0.75124 | 0.75124 | 0.0 | 69.64 Neigh | 0.19313 | 0.19313 | 0.19313 | 0.0 | 17.90 Comm | 0.038849 | 0.038849 | 0.038849 | 0.0 | 3.60 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.06 Other | | 0.09476 | | | 8.78 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: 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 = 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 : 53812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53812 -1322.6238 -1322.6238 3959.7577 3601.8909 -2560.5713 10837.953 -1322.6238 0 53900 -1322.688 -1322.688 5.2479303 54.387289 -46.708505 8.0650063 -1322.688 0 54000 -1322.6893 -1322.6893 4.3812213 3.3379016 1.0644559 8.7413063 -1322.6893 0 54100 -1322.6894 -1322.6894 -1.4360419 0.33977709 -1.4599109 -3.187992 -1322.6894 0 54200 -1322.6894 -1322.6894 -1.0871633 -1.0752728 -1.0746837 -1.1115334 -1322.6894 0 54300 -1322.6894 -1322.6894 0.83827125 0.2228163 -0.78044043 3.0724379 -1322.6894 0 54400 -1322.6894 -1322.6894 0.15383843 0.088619981 0.65331611 -0.2804208 -1322.6894 0 54500 -1322.6894 -1322.6894 -0.0026116427 -0.28513075 0.23525854 0.042037287 -1322.6894 0 54600 -1322.6894 -1322.6894 0.0019682138 0.0062191331 0.0033040004 -0.0036184919 -1322.6894 0 54672 -1322.6894 -1322.6894 -0.0016115754 0.00010852543 -0.0050982032 0.00015495156 -1322.6894 0 Loop time of 2.49337 on 1 procs for 860 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.62376188 -1322.6893576 -1322.6893576 Force two-norm initial, final = 12.3434 5.28623e-06 Force max component initial, final = 10.966 5.16123e-06 Final line search alpha, max atom move = 1 5.16123e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9685 | 1.9685 | 1.9685 | 0.0 | 78.95 Neigh | 0.18836 | 0.18836 | 0.18836 | 0.0 | 7.55 Comm | 0.12586 | 0.12586 | 0.12586 | 0.0 | 5.05 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.04 Other | | 0.2095 | | | 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: 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 = 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 : 54672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54672 -1321.5707 -1321.5707 5459.4202 2929.0938 -1822.1084 15271.275 -1321.5707 0 54700 -1321.6831 -1321.6831 -516.65723 -158.34353 -386.6987 -1004.9295 -1321.6831 0 54800 -1321.6913 -1321.6913 -35.489299 -11.477739 -29.43901 -65.551147 -1321.6913 0 54900 -1321.6915 -1321.6915 5.2051856 6.1465003 5.7404869 3.7285697 -1321.6915 0 55000 -1321.6915 -1321.6915 -52.333889 -53.725741 -4.6438386 -98.632088 -1321.6915 0 55100 -1321.6915 -1321.6915 0.039609016 -0.08126629 -0.33468874 0.53478208 -1321.6915 0 55200 -1321.6915 -1321.6915 0.051022514 0.0035172738 -0.039044143 0.18859441 -1321.6915 0 55300 -1321.6915 -1321.6915 0.12831547 0.17418031 0.15791802 0.052848083 -1321.6915 0 55400 -1321.6915 -1321.6915 0.00520525 0.036232809 0.023743408 -0.044360467 -1321.6915 0 55500 -1321.6915 -1321.6915 -5.912645e-07 1.4261718e-05 -2.7964085e-05 1.1928573e-05 -1321.6915 0 55600 -1321.6915 -1321.6915 7.7539854e-08 3.2326453e-07 -1.4522415e-07 5.4579186e-08 -1321.6915 0 55621 -1321.6915 -1321.6915 9.7552012e-09 2.333727e-09 2.4147433e-08 2.784444e-09 -1321.6915 0 Loop time of 3.31929 on 1 procs for 949 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.57074224 -1321.6914958 -1321.6914958 Force two-norm initial, final = 16.5625 3.40198e-11 Force max component initial, final = 15.4572 2.44561e-11 Final line search alpha, max atom move = 1 2.44561e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4084 | 2.4084 | 2.4084 | 0.0 | 72.56 Neigh | 0.44021 | 0.44021 | 0.44021 | 0.0 | 13.26 Comm | 0.12681 | 0.12681 | 0.12681 | 0.0 | 3.82 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.03 Other | | 0.3425 | | | 10.32 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: 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 = 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 : 55621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55621 -1320.4212 -1320.4212 6202.8455 2034.8145 -1183.6828 17757.405 -1320.4212 0 55700 -1320.5745 -1320.5745 -119.59052 -276.73733 -459.08969 377.05545 -1320.5745 0 55800 -1320.5778 -1320.5778 7.3005613 63.687183 -12.417747 -29.367753 -1320.5778 0 55900 -1320.5778 -1320.5778 10.258397 15.950977 3.2241842 11.60003 -1320.5778 0 56000 -1320.5778 -1320.5778 -0.48689446 0.44466241 -0.55693422 -1.3484116 -1320.5778 0 56100 -1320.5778 -1320.5778 0.34038076 0.068771137 0.36958906 0.58278209 -1320.5778 0 56200 -1320.5778 -1320.5778 0.049967748 -0.017099493 0.043803864 0.12319887 -1320.5778 0 56300 -1320.5778 -1320.5778 0.0014550215 0.00045714631 0.0020763379 0.0018315803 -1320.5778 0 56400 -1320.5778 -1320.5778 -1.1327466e-08 -3.1827053e-09 -1.9177298e-08 -1.1622396e-08 -1320.5778 0 56440 -1320.5778 -1320.5778 1.2933277e-09 8.1383574e-09 -1.6702044e-09 -2.5881698e-09 -1320.5778 0 Loop time of 2.83013 on 1 procs for 819 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.42124583 -1320.57784152 -1320.57784152 Force two-norm initial, final = 18.97 3.05285e-11 Force max component initial, final = 17.9828 8.40084e-12 Final line search alpha, max atom move = 1 8.40084e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.905 | 1.905 | 1.905 | 0.0 | 67.31 Neigh | 0.50014 | 0.50014 | 0.50014 | 0.0 | 17.67 Comm | 0.12274 | 0.12274 | 0.12274 | 0.0 | 4.34 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.04 Other | | 0.3009 | | | 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: 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 = 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 : 56440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56440 -1319.2911 -1319.2911 6417.3864 1256.6079 -689.76551 18685.317 -1319.2911 0 56500 -1319.449 -1319.449 -1259.5957 -2091.5788 -444.57084 -1242.6374 -1319.449 0 56600 -1319.4574 -1319.4574 -181.36859 -346.11386 -56.574177 -141.41774 -1319.4574 0 56700 -1319.4576 -1319.4576 -4.0287975 -3.4336926 -3.1308545 -5.5218453 -1319.4576 0 56800 -1319.4576 -1319.4576 2.0205312 -14.132112 11.156858 9.0368475 -1319.4576 0 56900 -1319.4576 -1319.4576 0.14867989 -0.87943928 3.586209 -2.26073 -1319.4576 0 57000 -1319.4576 -1319.4576 -0.28516971 -0.14579968 -0.52273162 -0.18697784 -1319.4576 0 57100 -1319.4576 -1319.4576 -0.0030387005 -0.0081987781 -0.0073423811 0.0064250577 -1319.4576 0 57200 -1319.4576 -1319.4576 3.2046947e-07 2.9321884e-07 2.8999116e-07 3.7819839e-07 -1319.4576 0 57228 -1319.4576 -1319.4576 7.336218e-08 1.8107303e-08 2.0342706e-07 -1.4478231e-09 -1319.4576 0 Loop time of 2.62514 on 1 procs for 788 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.29113544 -1319.45764386 -1319.45764386 Force two-norm initial, final = 19.8308 2.65363e-10 Force max component initial, final = 18.9337 2.06257e-10 Final line search alpha, max atom move = 1 2.06257e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8855 | 1.8855 | 1.8855 | 0.0 | 71.83 Neigh | 0.35237 | 0.35237 | 0.35237 | 0.0 | 13.42 Comm | 0.11213 | 0.11213 | 0.11213 | 0.0 | 4.27 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.04 Other | | 0.2738 | | | 10.43 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: 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 = 244 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 : 57228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57228 -1318.2469 -1318.2469 6004.9169 355.26792 -384.48589 18043.969 -1318.2469 0 57300 -1318.395 -1318.395 11.781809 253.2753 -59.994611 -157.93527 -1318.395 0 57400 -1318.4003 -1318.4003 16.195137 108.56209 21.662964 -81.639636 -1318.4003 0 57500 -1318.4003 -1318.4003 14.958688 6.5914498 3.077191 35.207424 -1318.4003 0 57600 -1318.4003 -1318.4003 2.5332335 6.3792436 3.6940626 -2.4736059 -1318.4003 0 57700 -1318.4003 -1318.4003 1.7159181 2.0787244 0.44159495 2.627435 -1318.4003 0 57800 -1318.4003 -1318.4003 -0.15921966 -0.40773615 0.046683131 -0.11660595 -1318.4003 0 57900 -1318.4003 -1318.4003 -0.084365059 -0.11351553 0.047536998 -0.18711664 -1318.4003 0 58000 -1318.4003 -1318.4003 0.022753782 0.020859013 0.02228792 0.025114414 -1318.4003 0 58006 -1318.4003 -1318.4003 0.0022168621 0.00083420308 0.0025879986 0.0032283848 -1318.4003 0 Loop time of 2.67528 on 1 procs for 778 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.24693047 -1318.40031805 -1318.40031805 Force two-norm initial, final = 19.1005 5.13447e-06 Force max component initial, final = 18.2956 3.27321e-06 Final line search alpha, max atom move = 1 3.27321e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8523 | 1.8523 | 1.8523 | 0.0 | 69.24 Neigh | 0.50329 | 0.50329 | 0.50329 | 0.0 | 18.81 Comm | 0.098579 | 0.098579 | 0.098579 | 0.0 | 3.68 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.016691 | 0.016691 | 0.016691 | 0.0 | 0.62 Other | | 0.2042 | | | 7.63 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 = 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 : 58006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58006 -1317.3126 -1317.3126 5528.5014 -37.353873 -176.52583 16799.384 -1317.3126 0 58100 -1317.4427 -1317.4427 87.492767 1161.802 -59.103854 -840.21984 -1317.4427 0 58200 -1317.4437 -1317.4437 -22.608415 -36.492816 -17.880828 -13.4516 -1317.4437 0 58300 -1317.4438 -1317.4438 15.064466 60.184447 -14.344021 -0.64702918 -1317.4438 0 58400 -1317.4438 -1317.4438 -24.794314 -34.275097 -8.5172785 -31.590567 -1317.4438 0 58500 -1317.4438 -1317.4438 1.1594642 1.491702 0.67635263 1.310338 -1317.4438 0 58600 -1317.4438 -1317.4438 0.2157369 0.33335702 0.28114906 0.032704616 -1317.4438 0 58634 -1317.4438 -1317.4438 0.13616187 0.31914982 0.07809785 0.011237942 -1317.4438 0 Loop time of 2.61698 on 1 procs for 628 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.31255529 -1317.44377438 -1317.44377438 Force two-norm initial, final = 17.76 0.000352684 Force max component initial, final = 17.0444 0.000324031 Final line search alpha, max atom move = 1 0.000324031 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6852 | 1.6852 | 1.6852 | 0.0 | 64.39 Neigh | 0.55627 | 0.55627 | 0.55627 | 0.0 | 21.26 Comm | 0.11938 | 0.11938 | 0.11938 | 0.0 | 4.56 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.02865 | 0.02865 | 0.02865 | 0.0 | 1.09 Other | | 0.2273 | | | 8.69 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: 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 = 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 : 58634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58634 -1316.4987 -1316.4987 4925.1661 -330.56136 -62.269018 15168.329 -1316.4987 0 58700 -1316.6023 -1316.6023 208.34772 72.505041 360.13905 192.39906 -1316.6023 0 58800 -1316.6043 -1316.6043 -168.89059 -290.43995 -119.80674 -96.425083 -1316.6043 0 58900 -1316.6044 -1316.6044 19.155694 41.427287 1.0591661 14.980629 -1316.6044 0 59000 -1316.6044 -1316.6044 -25.19796 -38.860045 -24.054752 -12.679082 -1316.6044 0 59100 -1316.6044 -1316.6044 7.5943094 9.2805286 6.0313856 7.4710139 -1316.6044 0 59200 -1316.6044 -1316.6044 0.2327664 0.218503 0.10516972 0.37462649 -1316.6044 0 59231 -1316.6044 -1316.6044 -0.31228819 -0.49409955 -0.14587158 -0.29689343 -1316.6044 0 Loop time of 1.60392 on 1 procs for 597 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.49873431 -1316.6044025 -1316.6044025 Force two-norm initial, final = 16.0191 0.000659332 Force max component initial, final = 15.3988 0.000501929 Final line search alpha, max atom move = 1 0.000501929 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0517 | 1.0517 | 1.0517 | 0.0 | 65.57 Neigh | 0.31031 | 0.31031 | 0.31031 | 0.0 | 19.35 Comm | 0.11025 | 0.11025 | 0.11025 | 0.0 | 6.87 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.04 Other | | 0.1308 | | | 8.15 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: 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 = 219 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 : 59231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59231 -1315.8051 -1315.8051 4201.1048 -520.42685 -8.825791 13132.567 -1315.8051 0 59300 -1315.8837 -1315.8837 21.810185 183.57658 -103.93168 -14.214353 -1315.8837 0 59400 -1315.8853 -1315.8853 -6.7373599 22.798773 -3.5448612 -39.465992 -1315.8853 0 59500 -1315.8853 -1315.8853 1.3446734 3.0446172 0.61375669 0.37564617 -1315.8853 0 59600 -1315.8853 -1315.8853 -0.9551763 -0.33456093 -1.1476479 -1.38332 -1315.8853 0 59700 -1315.8853 -1315.8853 -0.22422414 -0.36005907 -0.23542142 -0.077191924 -1315.8853 0 59800 -1315.8853 -1315.8853 -0.13553275 -0.19452055 -0.1741655 -0.037912203 -1315.8853 0 59900 -1315.8853 -1315.8853 -0.13240523 -0.19214201 -0.2194082 0.014334518 -1315.8853 0 60000 -1315.8853 -1315.8853 -0.034846097 -0.057999012 -0.031846687 -0.014692593 -1315.8853 0 60006 -1315.8853 -1315.8853 -0.018132969 0.17641644 -0.18874702 -0.042068334 -1315.8853 0 Loop time of 2.47152 on 1 procs for 775 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.80509166 -1315.88527653 -1315.88527653 Force two-norm initial, final = 13.8736 0.00026679 Force max component initial, final = 13.3396 0.000191808 Final line search alpha, max atom move = 1 0.000191808 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7248 | 1.7248 | 1.7248 | 0.0 | 69.79 Neigh | 0.44493 | 0.44493 | 0.44493 | 0.0 | 18.00 Comm | 0.11544 | 0.11544 | 0.11544 | 0.0 | 4.67 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.04 Other | | 0.1853 | | | 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: 59688 ave 59688 max 59688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59688 Ave neighs/atom = 514.552 Neighbor list builds = 196 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 : 60006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60006 -1315.2243 -1315.2243 3491.0633 -633.50706 23.478071 11083.219 -1315.2243 0 60100 -1315.2819 -1315.2819 -176.80575 -306.76003 45.492597 -269.14983 -1315.2819 0 60200 -1315.2822 -1315.2822 6.9683137 89.978209 -58.63875 -10.434518 -1315.2822 0 60300 -1315.2822 -1315.2822 2.4779022 2.4500284 -1.0918056 6.075484 -1315.2822 0 60400 -1315.2822 -1315.2822 -0.8476415 -1.0687801 -0.4731146 -1.0010298 -1315.2822 0 60500 -1315.2822 -1315.2822 0.063456308 0.017333667 0.10047162 0.072563638 -1315.2822 0 60600 -1315.2822 -1315.2822 -0.0012792586 0.0010016231 -0.0035542912 -0.0012851078 -1315.2822 0 60700 -1315.2822 -1315.2822 4.7712483e-05 -3.8271308e-05 0.0001237373 5.7671454e-05 -1315.2822 0 60800 -1315.2822 -1315.2822 -4.2041597e-08 2.7408267e-08 -3.2941412e-08 -1.2059165e-07 -1315.2822 0 60900 -1315.2822 -1315.2822 -5.1312573e-09 9.0158454e-08 8.5504703e-09 -1.141027e-07 -1315.2822 0 60958 -1315.2822 -1315.2822 -7.1224869e-08 -6.7010263e-08 -8.1317887e-08 -6.5346456e-08 -1315.2822 0 Loop time of 3.14179 on 1 procs for 952 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.22433007 -1315.28220684 -1315.28220684 Force two-norm initial, final = 11.7156 1.30343e-10 Force max component initial, final = 11.2636 8.2673e-11 Final line search alpha, max atom move = 1 8.2673e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4091 | 2.4091 | 2.4091 | 0.0 | 76.68 Neigh | 0.40419 | 0.40419 | 0.40419 | 0.0 | 12.86 Comm | 0.091579 | 0.091579 | 0.091579 | 0.0 | 2.91 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.04 Other | | 0.2355 | | | 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: 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 = 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 : 60958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60958 -1314.7501 -1314.7501 2810.4417 -670.48978 10.850802 9090.964 -1314.7501 0 61000 -1314.7873 -1314.7873 -169.84656 112.9726 122.53663 -745.04891 -1314.7873 0 61100 -1314.7895 -1314.7895 18.644174 -5.3014541 34.158067 27.075911 -1314.7895 0 61200 -1314.7896 -1314.7896 -1.6643533 -1.9396617 -3.9017136 0.84831529 -1314.7896 0 61300 -1314.7896 -1314.7896 7.7171798 0.95593035 12.7714 9.424209 -1314.7896 0 61400 -1314.7896 -1314.7896 0.51153478 1.7068119 -0.71450731 0.54229972 -1314.7896 0 61500 -1314.7896 -1314.7896 1.1200707 -0.019699477 1.2303501 2.1495616 -1314.7896 0 61600 -1314.7896 -1314.7896 0.86553166 1.8341049 -2.4129381 3.1754282 -1314.7896 0 61700 -1314.7896 -1314.7896 0.39596098 0.70455879 -0.22853217 0.71185633 -1314.7896 0 61800 -1314.7896 -1314.7896 0.034027993 0.0079688946 0.067698181 0.026416903 -1314.7896 0 61810 -1314.7896 -1314.7896 0.051774439 0.072238941 0.059087261 0.023997116 -1314.7896 0 Loop time of 2.67034 on 1 procs for 852 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.75014625 -1314.7895864 -1314.7895864 Force two-norm initial, final = 9.61692 0.000171015 Force max component initial, final = 9.24291 7.34755e-05 Final line search alpha, max atom move = 1 7.34755e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9864 | 1.9864 | 1.9864 | 0.0 | 74.39 Neigh | 0.30134 | 0.30134 | 0.30134 | 0.0 | 11.28 Comm | 0.12378 | 0.12378 | 0.12378 | 0.0 | 4.64 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.04 Other | | 0.2575 | | | 9.64 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: 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 = 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 : 61810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61810 -1314.3768 -1314.3768 2206.6588 -591.52843 33.094286 7178.4105 -1314.3768 0 61900 -1314.4015 -1314.4015 94.616845 35.079406 267.88765 -19.116515 -1314.4015 0 62000 -1314.4018 -1314.4018 1.9495965 4.276863 0.6454883 0.9264383 -1314.4018 0 62100 -1314.4018 -1314.4018 -1.4260077 -0.69845283 -2.4480568 -1.1315135 -1314.4018 0 62200 -1314.4018 -1314.4018 1.1233775 0.82816527 1.1109259 1.4310413 -1314.4018 0 62279 -1314.4018 -1314.4018 0.053969932 0.23987858 -0.033848237 -0.044120547 -1314.4018 0 Loop time of 1.8906 on 1 procs for 469 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.37683938 -1314.4017664 -1314.4017664 Force two-norm initial, final = 7.59671 0.00027314 Force max component initial, final = 7.30102 0.000244053 Final line search alpha, max atom move = 1 0.000244053 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2401 | 1.2401 | 1.2401 | 0.0 | 65.59 Neigh | 0.44041 | 0.44041 | 0.44041 | 0.0 | 23.29 Comm | 0.065947 | 0.065947 | 0.065947 | 0.0 | 3.49 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.03 Other | | 0.1434 | | | 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: 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 = 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 : 62279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62279 -1314.0986 -1314.0986 1648.9422 -432.2954 26.729657 5352.3924 -1314.0986 0 62300 -1314.1109 -1314.1109 -643.57236 -654.60016 -1280.8408 4.7238276 -1314.1109 0 62400 -1314.1126 -1314.1126 -60.078927 -74.329448 -14.699009 -91.208326 -1314.1126 0 62500 -1314.1126 -1314.1126 -2.523946 -2.6970633 -1.2531813 -3.6215934 -1314.1126 0 62600 -1314.1126 -1314.1126 -3.4628061 -4.0391165 -10.540994 4.1916918 -1314.1126 0 62700 -1314.1126 -1314.1126 -0.13030637 0.036040572 -0.15905272 -0.26790697 -1314.1126 0 62794 -1314.1126 -1314.1126 -0.040521788 -0.046003715 -0.052645243 -0.022916405 -1314.1126 0 Loop time of 2.12249 on 1 procs for 515 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.09858411 -1314.11261695 -1314.11261695 Force two-norm initial, final = 5.66183 0.000118944 Force max component initial, final = 5.4454 5.35707e-05 Final line search alpha, max atom move = 1 5.35707e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4068 | 1.4068 | 1.4068 | 0.0 | 66.28 Neigh | 0.41328 | 0.41328 | 0.41328 | 0.0 | 19.47 Comm | 0.098717 | 0.098717 | 0.098717 | 0.0 | 4.65 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.03 Other | | 0.2029 | | | 9.56 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: 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 = 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 : 62794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62794 -1313.9119 -1313.9119 1057.1921 -349.45622 29.65563 3491.3768 -1313.9119 0 62800 -1313.916 -1313.916 -142.57389 -105.81312 116.65733 -438.56588 -1313.916 0 62900 -1313.9181 -1313.9181 59.36208 -187.58773 -103.9227 469.59667 -1313.9181 0 63000 -1313.9182 -1313.9182 -8.0043285 -10.005675 -9.3969314 -4.6103785 -1313.9182 0 63100 -1313.9182 -1313.9182 1.0610355 -0.33117478 1.0252045 2.4890768 -1313.9182 0 63200 -1313.9182 -1313.9182 0.27026702 -0.020870563 0.45325546 0.37841615 -1313.9182 0 63234 -1313.9182 -1313.9182 0.10645361 -0.13254355 0.40494006 0.046964318 -1313.9182 0 Loop time of 1.8093 on 1 procs for 440 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.9119093 -1313.9181859 -1313.9181859 Force two-norm initial, final = 3.70485 0.000472107 Force max component initial, final = 3.55283 0.000412122 Final line search alpha, max atom move = 1 0.000412122 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1857 | 1.1857 | 1.1857 | 0.0 | 65.53 Neigh | 0.37207 | 0.37207 | 0.37207 | 0.0 | 20.56 Comm | 0.042703 | 0.042703 | 0.042703 | 0.0 | 2.36 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.03 Other | | 0.208 | | | 11.50 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: 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 = 158 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63234 -1313.8139 -1313.8139 564.66019 -181.73574 12.825573 1862.8907 -1313.8139 0 63300 -1313.8156 -1313.8156 8.0605721 95.176039 -61.289268 -9.7050545 -1313.8156 0 63400 -1313.8157 -1313.8157 13.839104 17.520611 11.220847 12.775853 -1313.8157 0 63500 -1313.8157 -1313.8157 2.3264605 8.2804305 -6.288973 4.9879239 -1313.8157 0 63600 -1313.8157 -1313.8157 0.55595482 1.4517559 -1.2487576 1.4648662 -1313.8157 0 63700 -1313.8157 -1313.8157 0.054892926 0.22825695 0.27026188 -0.33384005 -1313.8157 0 63800 -1313.8157 -1313.8157 0.062616516 0.27458205 -0.0039626021 -0.082769903 -1313.8157 0 63900 -1313.8157 -1313.8157 0.0079807412 0.027437025 -0.0018881602 -0.0016066415 -1313.8157 0 64000 -1313.8157 -1313.8157 0.0058955421 0.010399086 0.0051417866 0.0021457542 -1313.8157 0 64089 -1313.8157 -1313.8157 -5.4894171e-06 -6.2518268e-06 -3.8932865e-06 -6.323138e-06 -1313.8157 0 Loop time of 2.84041 on 1 procs for 855 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.81388812 -1313.81566415 -1313.81566415 Force two-norm initial, final = 1.97407 1.00074e-08 Force max component initial, final = 1.89596 6.43541e-09 Final line search alpha, max atom move = 1 6.43541e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2739 | 2.2739 | 2.2739 | 0.0 | 80.06 Neigh | 0.13531 | 0.13531 | 0.13531 | 0.0 | 4.76 Comm | 0.10712 | 0.10712 | 0.10712 | 0.0 | 3.77 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.04 Other | | 0.3227 | | | 11.36 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: 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 = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64089 -1313.803 -1313.803 70.647679 44.437941 -64.219982 231.72508 -1313.803 0 64100 -1313.803 -1313.803 -7.8642446 -13.175294 -12.803402 2.385963 -1313.803 0 64200 -1313.803 -1313.803 -4.6161127 -1.8083078 -7.6035406 -4.4364896 -1313.803 0 64300 -1313.803 -1313.803 -0.073149134 -0.13752746 -0.026153151 -0.055766787 -1313.803 0 64400 -1313.803 -1313.803 0.0052723721 -0.054097076 0.17061818 -0.10070399 -1313.803 0 64500 -1313.803 -1313.803 0.0063955547 -0.052133477 -0.011390579 0.08271072 -1313.803 0 64600 -1313.803 -1313.803 7.517966e-05 -1.1546933e-06 7.2294266e-05 0.00015439941 -1313.803 0 64700 -1313.803 -1313.803 4.5847216e-06 2.9362867e-06 -3.1472635e-06 1.3965141e-05 -1313.803 0 64800 -1313.803 -1313.803 5.4152326e-07 7.2567347e-07 3.8465562e-07 5.142407e-07 -1313.803 0 64900 -1313.803 -1313.803 2.0545368e-08 2.0890522e-08 3.3523943e-08 7.2216393e-09 -1313.803 0 64919 -1313.803 -1313.803 -3.32842e-09 5.0954556e-09 9.5232818e-09 -2.4603997e-08 -1313.803 0 Loop time of 2.71573 on 1 procs for 830 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 = -1313.80300842 -1313.80303635 -1313.80303635 Force two-norm initial, final = 0.256939 3.16555e-11 Force max component initial, final = 0.235858 2.50428e-11 Final line search alpha, max atom move = 1 2.50428e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1179 | 2.1179 | 2.1179 | 0.0 | 77.99 Neigh | 0.11302 | 0.11302 | 0.11302 | 0.0 | 4.16 Comm | 0.12966 | 0.12966 | 0.12966 | 0.0 | 4.77 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.04 Other | | 0.3538 | | | 13.03 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: 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 = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64919 -1313.8785 -1313.8785 -418.72329 118.90021 -6.6347528 -1368.4353 -1313.8785 0 65000 -1313.8794 -1313.8794 -0.26864293 -0.39032716 9.612161 -10.027763 -1313.8794 0 65100 -1313.8794 -1313.8794 -0.22932892 -1.0732682 0.35832773 0.026953747 -1313.8794 0 65200 -1313.8794 -1313.8794 -0.32173006 -0.53605698 -0.35533346 -0.073799727 -1313.8794 0 65300 -1313.8794 -1313.8794 0.084460109 0.16427242 0.06569843 0.023409477 -1313.8794 0 65327 -1313.8794 -1313.8794 -0.015016251 -0.062403745 0.050166196 -0.032811205 -1313.8794 0 Loop time of 1.5227 on 1 procs for 408 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 = -1313.87845171 -1313.87943487 -1313.87943487 Force two-norm initial, final = 1.44789 8.96594e-05 Force max component initial, final = 1.39285 6.35132e-05 Final line search alpha, max atom move = 1 6.35132e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0332 | 1.0332 | 1.0332 | 0.0 | 67.85 Neigh | 0.23209 | 0.23209 | 0.23209 | 0.0 | 15.24 Comm | 0.068891 | 0.068891 | 0.068891 | 0.0 | 4.52 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.03 Other | | 0.1879 | | | 12.34 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: 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 = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65327 -1314.042 -1314.042 -911.28708 222.45677 -50.181971 -2906.136 -1314.042 0 65400 -1314.0465 -1314.0465 150.12931 219.89757 58.62959 171.86078 -1314.0465 0 65500 -1314.0466 -1314.0466 1.2348925 5.7504631 6.1116011 -8.1573866 -1314.0466 0 65600 -1314.0466 -1314.0466 1.5212024 1.2951994 1.036357 2.2320508 -1314.0466 0 65700 -1314.0466 -1314.0466 -0.035006199 -0.033648972 -0.027557945 -0.043811681 -1314.0466 0 65744 -1314.0466 -1314.0466 -0.0065835534 -0.062254813 -0.0019255463 0.044429699 -1314.0466 0 Loop time of 1.54977 on 1 procs for 417 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.04201842 -1314.04660805 -1314.04660805 Force two-norm initial, final = 3.07516 8.24345e-05 Force max component initial, final = 2.95782 6.3353e-05 Final line search alpha, max atom move = 1 6.3353e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 68.26 Neigh | 0.24508 | 0.24508 | 0.24508 | 0.0 | 15.81 Comm | 0.086391 | 0.086391 | 0.086391 | 0.0 | 5.57 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.03 Other | | 0.1597 | | | 10.31 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: 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 = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65744 -1314.2971 -1314.2971 -1370.2337 380.69653 -48.886599 -4442.5111 -1314.2971 0 65800 -1314.3075 -1314.3075 -183.76675 -31.993468 -96.328213 -422.97858 -1314.3075 0 65900 -1314.3079 -1314.3079 34.43844 76.395329 30.647267 -3.7272763 -1314.3079 0 66000 -1314.3079 -1314.3079 -6.0262655 -26.345147 -2.294142 10.560493 -1314.3079 0 66100 -1314.3079 -1314.3079 1.2052575 0.40444287 1.6939226 1.517407 -1314.3079 0 66200 -1314.3079 -1314.3079 -0.16413291 -0.32816701 0.39855537 -0.56278711 -1314.3079 0 66300 -1314.3079 -1314.3079 -0.12205037 -0.70611745 -0.18912085 0.5290872 -1314.3079 0 66400 -1314.3079 -1314.3079 0.3188238 0.20618358 0.27139723 0.47889059 -1314.3079 0 66500 -1314.3079 -1314.3079 0.045417262 -0.10555717 0.12963052 0.11217843 -1314.3079 0 66600 -1314.3079 -1314.3079 9.5476956e-05 -0.00048453362 0.00023539687 0.00053556762 -1314.3079 0 66700 -1314.3079 -1314.3079 -1.4092381e-05 -1.0759811e-05 -1.825097e-05 -1.3266362e-05 -1314.3079 0 66800 -1314.3079 -1314.3079 1.8428358e-07 1.7351636e-07 1.8273221e-07 1.9660218e-07 -1314.3079 0 66816 -1314.3079 -1314.3079 -1.4601669e-07 -1.7275638e-07 -1.7785632e-07 -8.7437366e-08 -1314.3079 0 Loop time of 2.29477 on 1 procs for 1072 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.2970642 -1314.30794307 -1314.30794307 Force two-norm initial, final = 4.70286 3.22406e-10 Force max component initial, final = 4.52091 1.80963e-10 Final line search alpha, max atom move = 1 1.80963e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7133 | 1.7133 | 1.7133 | 0.0 | 74.66 Neigh | 0.26006 | 0.26006 | 0.26006 | 0.0 | 11.33 Comm | 0.079143 | 0.079143 | 0.079143 | 0.0 | 3.45 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.06 Other | | 0.2407 | | | 10.49 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: 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 = 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 : 66816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66816 -1314.6467 -1314.6467 -1859.7584 450.04342 -34.983722 -5994.335 -1314.6467 0 66900 -1314.6663 -1314.6663 232.51746 471.29997 293.58407 -67.331665 -1314.6663 0 67000 -1314.6667 -1314.6667 -0.99691137 30.400667 -12.826015 -20.565386 -1314.6667 0 67100 -1314.6667 -1314.6667 -5.483756 -4.3817749 -7.4718237 -4.5976693 -1314.6667 0 67200 -1314.6667 -1314.6667 1.3993194 0.75660403 1.4492605 1.9920936 -1314.6667 0 67300 -1314.6667 -1314.6667 -0.16342046 -0.67592969 0.2341209 -0.048452583 -1314.6667 0 67400 -1314.6667 -1314.6667 -0.015110804 -0.057966865 -0.0067050473 0.019339502 -1314.6667 0 67441 -1314.6667 -1314.6667 0.0006524113 0.00067579642 0.0012361018 4.5335664e-05 -1314.6667 0 Loop time of 1.98087 on 1 procs for 625 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.6466572 -1314.66667197 -1314.66667197 Force two-norm initial, final = 6.33821 1.64754e-06 Force max component initial, final = 6.0989 1.25736e-06 Final line search alpha, max atom move = 1 1.25736e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3991 | 1.3991 | 1.3991 | 0.0 | 70.63 Neigh | 0.2952 | 0.2952 | 0.2952 | 0.0 | 14.90 Comm | 0.12717 | 0.12717 | 0.12717 | 0.0 | 6.42 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.04 Other | | 0.1585 | | | 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: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 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 : 67441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67441 -1315.0958 -1315.0958 -2310.9115 543.26513 3.7163727 -7479.7161 -1315.0958 0 67500 -1315.1269 -1315.1269 115.98071 -42.351456 265.63078 124.66281 -1315.1269 0 67600 -1315.1277 -1315.1277 6.0589355 13.230082 -0.40552535 5.3522501 -1315.1277 0 67700 -1315.1277 -1315.1277 -9.368337 -56.66041 34.164221 -5.6088212 -1315.1277 0 67800 -1315.1277 -1315.1277 0.23503483 0.22927552 0.18013152 0.29569745 -1315.1277 0 67900 -1315.1277 -1315.1277 -0.11672852 -0.39161743 -0.16085229 0.20228417 -1315.1277 0 68000 -1315.1277 -1315.1277 -0.040807357 -0.083828858 -0.063307055 0.024713843 -1315.1277 0 68051 -1315.1277 -1315.1277 0.0015026697 0.0034750407 0.0014160837 -0.00038311511 -1315.1277 0 Loop time of 1.89869 on 1 procs for 610 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 = -1315.09582973 -1315.12773064 -1315.12773064 Force two-norm initial, final = 7.90964 6.64789e-06 Force max component initial, final = 7.60812 3.53338e-06 Final line search alpha, max atom move = 1 3.53338e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2966 | 1.2966 | 1.2966 | 0.0 | 68.29 Neigh | 0.3836 | 0.3836 | 0.3836 | 0.0 | 20.20 Comm | 0.087484 | 0.087484 | 0.087484 | 0.0 | 4.61 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.04 Other | | 0.13 | | | 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: 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 = 206 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 : 68051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68051 -1315.6508 -1315.6508 -2820.149 544.69465 -41.442725 -8963.6988 -1315.6508 0 68100 -1315.6953 -1315.6953 398.61738 253.09882 -50.448482 993.20181 -1315.6953 0 68200 -1315.6977 -1315.6977 -30.611843 -73.998627 -1.7901076 -16.046793 -1315.6977 0 68300 -1315.6977 -1315.6977 7.2927199 15.956034 -29.474995 35.397121 -1315.6977 0 68400 -1315.6977 -1315.6977 -1.0406963 -0.80091309 -1.4599082 -0.86126754 -1315.6977 0 68500 -1315.6977 -1315.6977 -1.7650372 -3.6430365 1.6172058 -3.269281 -1315.6977 0 68600 -1315.6977 -1315.6977 -0.40890219 -0.16330984 -0.92798002 -0.13541671 -1315.6977 0 68700 -1315.6977 -1315.6977 -0.0041945987 -0.0044286777 -0.0042028291 -0.0039522892 -1315.6977 0 68800 -1315.6977 -1315.6977 3.1004616e-07 -2.787903e-06 1.4472372e-06 2.2708043e-06 -1315.6977 0 68885 -1315.6977 -1315.6977 1.4710305e-08 2.1985138e-08 1.9372984e-08 2.7727926e-09 -1315.6977 0 Loop time of 3.15352 on 1 procs for 834 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.65083924 -1315.6977148 -1315.6977148 Force two-norm initial, final = 9.47424 1.17778e-10 Force max component initial, final = 9.11448 2.37986e-11 Final line search alpha, max atom move = 1 2.37986e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2004 | 2.2004 | 2.2004 | 0.0 | 69.77 Neigh | 0.53403 | 0.53403 | 0.53403 | 0.0 | 16.93 Comm | 0.11027 | 0.11027 | 0.11027 | 0.0 | 3.50 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.017313 | 0.017313 | 0.017313 | 0.0 | 0.55 Other | | 0.2913 | | | 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: 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 = 212 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 : 68885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68885 -1316.3178 -1316.3178 -3300.2702 497.80007 5.4082281 -10404.019 -1316.3178 0 68900 -1316.371 -1316.371 3053.7708 3292.2242 2953.5107 2915.5774 -1316.371 0 69000 -1316.3822 -1316.3822 -7.9878075 -85.569594 18.412812 43.193359 -1316.3822 0 69100 -1316.3824 -1316.3824 23.976018 50.386782 -59.740317 81.28159 -1316.3824 0 69200 -1316.3824 -1316.3824 -2.9569896 0.035354716 -2.7051964 -6.2011271 -1316.3824 0 69300 -1316.3824 -1316.3824 -1.7331984 -0.44194247 -2.6487432 -2.1089096 -1316.3824 0 69400 -1316.3824 -1316.3824 0.040224893 0.038391887 -0.030724874 0.11300767 -1316.3824 0 69442 -1316.3824 -1316.3824 0.0092584955 -0.018482787 0.039938406 0.0063198668 -1316.3824 0 Loop time of 1.83152 on 1 procs for 557 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.31784423 -1316.38241488 -1316.38241488 Force two-norm initial, final = 10.9927 6.56875e-05 Force max component initial, final = 10.5747 4.05763e-05 Final line search alpha, max atom move = 1 4.05763e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1241 | 1.1241 | 1.1241 | 0.0 | 61.37 Neigh | 0.48018 | 0.48018 | 0.48018 | 0.0 | 26.22 Comm | 0.10971 | 0.10971 | 0.10971 | 0.0 | 5.99 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.04 Other | | 0.1167 | | | 6.37 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: 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 = 186 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69442 -1317.1008 -1317.1008 -3803.6767 344.12968 27.294533 -11782.454 -1317.1008 0 69500 -1317.1825 -1317.1825 68.267603 180.61808 -27.516261 51.700988 -1317.1825 0 69600 -1317.1856 -1317.1856 11.608634 13.185371 -26.520413 48.160944 -1317.1856 0 69700 -1317.1857 -1317.1857 33.259711 34.962028 35.941454 28.875651 -1317.1857 0 69800 -1317.1858 -1317.1858 0.58652963 6.4185461 0.80221459 -5.4611718 -1317.1858 0 69900 -1317.1858 -1317.1858 1.5356655 1.5905242 2.6005826 0.41588985 -1317.1858 0 70000 -1317.1858 -1317.1858 -0.049081952 -0.085787426 0.3423965 -0.40385493 -1317.1858 0 70021 -1317.1858 -1317.1858 -0.044627022 0.57549042 -0.3488192 -0.36055229 -1317.1858 0 Loop time of 2.34522 on 1 procs for 579 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 = -1317.10083756 -1317.18575864 -1317.18575864 Force two-norm initial, final = 12.4449 0.000865402 Force max component initial, final = 11.97 0.000584291 Final line search alpha, max atom move = 1 0.000584291 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5048 | 1.5048 | 1.5048 | 0.0 | 64.17 Neigh | 0.46396 | 0.46396 | 0.46396 | 0.0 | 19.78 Comm | 0.10558 | 0.10558 | 0.10558 | 0.0 | 4.50 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.03 Other | | 0.2699 | | | 11.51 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: 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 = 232 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 : 70021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70021 -1318.0014 -1318.0014 -4261.8328 125.15121 101.60527 -13012.255 -1318.0014 0 70100 -1318.1051 -1318.1051 -969.8978 -544.77993 -1649.4242 -715.48929 -1318.1051 0 70200 -1318.1073 -1318.1073 32.372039 133.71682 10.077281 -46.677982 -1318.1073 0 70300 -1318.1074 -1318.1074 -2.3921616 6.6589028 2.465409 -16.300797 -1318.1074 0 70400 -1318.1074 -1318.1074 -3.8902852 17.798598 -25.537044 -3.9324089 -1318.1074 0 70500 -1318.1074 -1318.1074 -0.14487759 0.061743788 -0.2697636 -0.22661295 -1318.1074 0 70600 -1318.1074 -1318.1074 -0.015329745 -0.04476478 0.1263688 -0.12759325 -1318.1074 0 70700 -1318.1074 -1318.1074 -0.0067826896 -0.023575861 0.003977768 -0.00074997609 -1318.1074 0 70800 -1318.1074 -1318.1074 2.5078651e-05 -2.031255e-05 0.00013062129 -3.507279e-05 -1318.1074 0 70900 -1318.1074 -1318.1074 9.7435291e-08 7.6375106e-08 1.2444868e-07 9.1482086e-08 -1318.1074 0 70972 -1318.1074 -1318.1074 1.8925212e-07 -3.4572018e-08 4.5461499e-07 1.4771339e-07 -1318.1074 0 Loop time of 3.70865 on 1 procs for 951 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 = -1318.00141764 -1318.10737709 -1318.10737709 Force two-norm initial, final = 13.7459 4.94596e-10 Force max component initial, final = 13.2122 4.61357e-10 Final line search alpha, max atom move = 1 4.61357e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5428 | 2.5428 | 2.5428 | 0.0 | 68.56 Neigh | 0.59961 | 0.59961 | 0.59961 | 0.0 | 16.17 Comm | 0.20691 | 0.20691 | 0.20691 | 0.0 | 5.58 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.03 Other | | 0.3578 | | | 9.65 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: 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 = 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 : 70972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70972 -1319.0104 -1319.0104 -4673.7735 -247.16136 210.95918 -13985.118 -1319.0104 0 71000 -1319.1264 -1319.1264 -381.25904 -312.27118 -655.77886 -175.72708 -1319.1264 0 71100 -1319.1354 -1319.1354 -52.619663 33.302415 -34.772885 -156.38852 -1319.1354 0 71200 -1319.1357 -1319.1357 -8.4946627 18.940924 -27.224411 -17.200501 -1319.1357 0 71300 -1319.1357 -1319.1357 -3.8098643 -15.154605 5.5010374 -1.7760256 -1319.1357 0 71400 -1319.1357 -1319.1357 -1.7225524 1.0995701 0.35121919 -6.6184463 -1319.1357 0 71500 -1319.1357 -1319.1357 -1.856373 -2.0232801 0.18740488 -3.7332437 -1319.1357 0 71600 -1319.1357 -1319.1357 0.0076259695 -0.011734372 0.015506678 0.019105602 -1319.1357 0 71700 -1319.1357 -1319.1357 -7.5330191e-05 2.161155e-05 7.9745699e-05 -0.00032734782 -1319.1357 0 71800 -1319.1357 -1319.1357 -8.1613199e-06 -7.3100567e-07 -2.8641196e-06 -2.0888834e-05 -1319.1357 0 71838 -1319.1357 -1319.1357 -3.8686483e-07 -4.6746474e-07 -1.1948675e-07 -5.7364299e-07 -1319.1357 0 Loop time of 3.08668 on 1 procs for 866 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.01038564 -1319.13568151 -1319.13568151 Force two-norm initial, final = 14.7844 8.73134e-10 Force max component initial, final = 14.1916 5.8214e-10 Final line search alpha, max atom move = 1 5.8214e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2293 | 2.2293 | 2.2293 | 0.0 | 72.22 Neigh | 0.52802 | 0.52802 | 0.52802 | 0.0 | 17.11 Comm | 0.10679 | 0.10679 | 0.10679 | 0.0 | 3.46 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.04 Other | | 0.2211 | | | 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: 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 = 252 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 : 71838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71838 -1320.1022 -1320.1022 -4910.2577 -698.98368 443.69924 -14475.489 -1320.1022 0 71900 -1320.2332 -1320.2332 -534.55879 371.45924 -1156.6679 -818.46766 -1320.2332 0 72000 -1320.2395 -1320.2395 -22.542787 -43.409034 33.016642 -57.23597 -1320.2395 0 72100 -1320.2398 -1320.2398 -5.8353167 -4.6820992 -5.4307349 -7.393116 -1320.2398 0 72200 -1320.2398 -1320.2398 -0.88167713 -0.53229844 -0.60920529 -1.5035277 -1320.2398 0 72300 -1320.2398 -1320.2398 -0.9235023 1.4082163 -1.5406872 -2.638036 -1320.2398 0 72400 -1320.2398 -1320.2398 0.091544418 0.0097358278 0.025526457 0.23937097 -1320.2398 0 72500 -1320.2398 -1320.2398 -0.0093577176 0.016752376 -0.0023171882 -0.042508341 -1320.2398 0 72590 -1320.2398 -1320.2398 -1.0419229e-05 -9.0130197e-05 -0.00029077996 0.00034965247 -1320.2398 0 Loop time of 2.86482 on 1 procs for 752 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 = -1320.10217585 -1320.23981596 -1320.23981596 Force two-norm initial, final = 15.3341 6.98445e-07 Force max component initial, final = 14.68 3.54619e-07 Final line search alpha, max atom move = 1 3.54619e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0855 | 2.0855 | 2.0855 | 0.0 | 72.80 Neigh | 0.48319 | 0.48319 | 0.48319 | 0.0 | 16.87 Comm | 0.1234 | 0.1234 | 0.1234 | 0.0 | 4.31 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.03 Other | | 0.1716 | | | 5.99 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: 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 = 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 : 72590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72590 -1321.2237 -1321.2237 -4963.1105 -1333.5057 739.49347 -14295.319 -1321.2237 0 72600 -1321.3334 -1321.3334 -2034.7794 -3150.9799 86.425937 -3039.7842 -1321.3334 0 72700 -1321.3597 -1321.3597 30.909319 12.440117 350.82841 -270.54057 -1321.3597 0 72800 -1321.3601 -1321.3601 -49.871048 -76.440124 -109.60491 36.431889 -1321.3601 0 72900 -1321.3601 -1321.3601 2.1192639 -7.823399 17.376153 -3.1949627 -1321.3601 0 73000 -1321.3601 -1321.3601 0.1359604 -3.708824 0.85758436 3.2591208 -1321.3601 0 73100 -1321.3601 -1321.3601 -0.92041245 0.91051747 -1.2725106 -2.3992442 -1321.3601 0 73200 -1321.3601 -1321.3601 -0.90803786 -1.9118304 -1.4852814 0.67299826 -1321.3601 0 73300 -1321.3601 -1321.3601 -0.090046137 -0.15801838 -0.16104823 0.048928197 -1321.3601 0 73400 -1321.3601 -1321.3601 0.19608264 0.10079896 -0.22700829 0.71445725 -1321.3601 0 73500 -1321.3601 -1321.3601 0.01238704 -0.016704073 0.054399091 -0.00053389937 -1321.3601 0 73600 -1321.3601 -1321.3601 0.017983908 0.031264266 0.006235165 0.016452294 -1321.3601 0 73700 -1321.3601 -1321.3601 -0.0019304729 0.0019265217 0.005687243 -0.013405183 -1321.3601 0 73800 -1321.3601 -1321.3601 -0.0001781228 -0.00040133624 -0.00029053515 0.00015750298 -1321.3601 0 73900 -1321.3601 -1321.3601 1.0233484e-06 5.8347816e-06 -3.8953113e-07 -2.3752052e-06 -1321.3601 0 73993 -1321.3601 -1321.3601 -1.6542925e-08 9.9989522e-09 -8.5560361e-08 2.5932633e-08 -1321.3601 0 Loop time of 3.84431 on 1 procs for 1403 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 = -1321.22366079 -1321.36012359 -1321.36012359 Force two-norm initial, final = 15.2087 9.79981e-11 Force max component initial, final = 14.488 8.66607e-11 Final line search alpha, max atom move = 1 8.66607e-11 Iterations, force evaluations = 1403 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8307 | 2.8307 | 2.8307 | 0.0 | 73.63 Neigh | 0.5004 | 0.5004 | 0.5004 | 0.0 | 13.02 Comm | 0.16381 | 0.16381 | 0.16381 | 0.0 | 4.26 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0016406 | 0.0016406 | 0.0016406 | 0.0 | 0.04 Other | | 0.3475 | | | 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: 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 = 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 : 73993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73993 -1322.2845 -1322.2845 -4577.5995 -2064.7777 1286.7464 -12954.767 -1322.2845 0 74000 -1322.3617 -1322.3617 1473.8577 2283.175 85.432266 2052.9659 -1322.3617 0 74100 -1322.3985 -1322.3985 -43.424968 -138.31843 86.522311 -78.47878 -1322.3985 0 74200 -1322.3989 -1322.3989 -6.3889367 -2.9543886 -36.514472 20.30205 -1322.3989 0 74300 -1322.3989 -1322.3989 -7.539536 -5.4143427 -17.694761 0.49049555 -1322.3989 0 74400 -1322.3989 -1322.3989 0.7244031 0.23859589 2.1350658 -0.20045243 -1322.3989 0 74500 -1322.3989 -1322.3989 -0.080358954 -0.0057777915 0.00093652999 -0.2362356 -1322.3989 0 74600 -1322.3989 -1322.3989 -0.041227439 -0.056370407 -0.0389442 -0.02836771 -1322.3989 0 74700 -1322.3989 -1322.3989 -7.1726565e-05 -0.0029854575 -0.0041337218 0.0069039996 -1322.3989 0 74725 -1322.3989 -1322.3989 -0.0027432442 -0.0072329998 0.0039780496 -0.0049747824 -1322.3989 0 Loop time of 2.07218 on 1 procs for 732 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.28452492 -1322.39886974 -1322.39886974 Force two-norm initial, final = 13.9467 9.79501e-06 Force max component initial, final = 13.1213 7.3216e-06 Final line search alpha, max atom move = 1 7.3216e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6027 | 1.6027 | 1.6027 | 0.0 | 77.34 Neigh | 0.24542 | 0.24542 | 0.24542 | 0.0 | 11.84 Comm | 0.06627 | 0.06627 | 0.06627 | 0.0 | 3.20 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.04 Other | | 0.1568 | | | 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: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 74725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74725 -1323.1583 -1323.1583 -3774.7635 -2847.798 1944.3723 -10420.865 -1323.1583 0 74800 -1323.2297 -1323.2297 91.739751 1857.7266 -2064.845 482.33764 -1323.2297 0 74900 -1323.2311 -1323.2311 -33.183913 -57.045608 -1.3426558 -41.163476 -1323.2311 0 75000 -1323.2311 -1323.2311 -10.5068 -12.820968 0.91090459 -19.610338 -1323.2311 0 75100 -1323.2311 -1323.2311 2.0523923 5.3423924 -4.0966094 4.9113939 -1323.2311 0 75200 -1323.2311 -1323.2311 0.13223823 -2.6204861 0.61403916 2.4031616 -1323.2311 0 75300 -1323.2311 -1323.2311 0.17614136 0.071637768 0.13478468 0.32200163 -1323.2311 0 75365 -1323.2311 -1323.2311 -0.22466239 -0.28974386 -0.22510588 -0.15913743 -1323.2311 0 Loop time of 1.80376 on 1 procs for 640 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.15831593 -1323.23113258 -1323.23113258 Force two-norm initial, final = 11.582 0.000559985 Force max component initial, final = 10.5491 0.000293201 Final line search alpha, max atom move = 1 0.000293201 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2986 | 1.2986 | 1.2986 | 0.0 | 71.99 Neigh | 0.24863 | 0.24863 | 0.24863 | 0.0 | 13.78 Comm | 0.090912 | 0.090912 | 0.090912 | 0.0 | 5.04 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.04 Other | | 0.1647 | | | 9.13 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 = 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 : 75365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75365 -1323.716 -1323.716 -2441.0994 -3576.3638 2726.7717 -6473.7061 -1323.716 0 75400 -1323.7422 -1323.7422 134.98711 286.54414 63.092225 55.324974 -1323.7422 0 75500 -1323.744 -1323.744 -8.0984072 21.001279 -37.227799 -8.068701 -1323.744 0 75600 -1323.744 -1323.744 -9.7116263 -11.962642 -1.365438 -15.806799 -1323.744 0 75700 -1323.744 -1323.744 -5.3116946 1.8253901 4.4857554 -22.246229 -1323.744 0 75800 -1323.744 -1323.744 -0.36380709 -0.6460507 -0.13449486 -0.31087571 -1323.744 0 75900 -1323.744 -1323.744 0.21428303 0.26784162 0.14494258 0.23006491 -1323.744 0 76000 -1323.744 -1323.744 0.00038984834 0.0049439647 -0.0036885196 -8.5900169e-05 -1323.744 0 76100 -1323.744 -1323.744 -6.2116349e-05 -7.7541315e-05 -7.141737e-05 -3.7390362e-05 -1323.744 0 76107 -1323.744 -1323.744 0.001176833 0.0013362476 0.0014170817 0.0007771699 -1323.744 0 Loop time of 2.61984 on 1 procs for 742 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.71601286 -1323.7440294 -1323.7440294 Force two-norm initial, final = 8.23692 2.13315e-06 Force max component initial, final = 6.55067 1.43323e-06 Final line search alpha, max atom move = 1 1.43323e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7738 | 1.7738 | 1.7738 | 0.0 | 67.71 Neigh | 0.55956 | 0.55956 | 0.55956 | 0.0 | 21.36 Comm | 0.087566 | 0.087566 | 0.087566 | 0.0 | 3.34 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.03 Other | | 0.1978 | | | 7.55 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 = 222 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 : 76107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76107 -1323.8895 -1323.8895 -705.42773 -3668.4328 3435.0384 -1882.8888 -1323.8895 0 76200 -1323.8927 -1323.8927 10.720443 -15.527911 -40.241685 87.930926 -1323.8927 0 76300 -1323.8927 -1323.8927 -0.46375848 5.3384386 -2.10035 -4.6293641 -1323.8927 0 76400 -1323.8927 -1323.8927 -0.3781036 -1.1343007 1.2443452 -1.2443552 -1323.8927 0 76500 -1323.8927 -1323.8927 -0.90399359 -0.18303867 -3.0105929 0.48165081 -1323.8927 0 76600 -1323.8927 -1323.8927 -0.10570772 -0.054859367 -0.22579351 -0.036470286 -1323.8927 0 76700 -1323.8927 -1323.8927 -0.1521912 -0.1552245 -0.29191081 -0.009438292 -1323.8927 0 76800 -1323.8927 -1323.8927 -0.11994994 -0.11056004 -0.19063039 -0.058659391 -1323.8927 0 76852 -1323.8927 -1323.8927 -0.002577742 0.0068676379 -0.011672607 -0.0029282573 -1323.8927 0 Loop time of 1.612 on 1 procs for 745 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.88947324 -1323.89269203 -1323.89269203 Force two-norm initial, final = 5.46318 1.56714e-05 Force max component initial, final = 3.71113 1.18044e-05 Final line search alpha, max atom move = 1 1.18044e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2867 | 1.2867 | 1.2867 | 0.0 | 79.82 Neigh | 0.10047 | 0.10047 | 0.10047 | 0.0 | 6.23 Comm | 0.056559 | 0.056559 | 0.056559 | 0.0 | 3.51 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.05 Other | | 0.1673 | | | 10.38 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: 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 = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76852 -1323.7311 -1323.7311 782.87692 147.87207 113.15983 2087.5989 -1323.7311 0 76900 -1323.7336 -1323.7336 14.443517 -5.2386482 30.016107 18.553093 -1323.7336 0 77000 -1323.7338 -1323.7338 6.2655015 5.5647383 10.52757 2.7041961 -1323.7338 0 77100 -1323.7338 -1323.7338 0.5339229 3.661322 4.1531846 -6.2127379 -1323.7338 0 77200 -1323.7338 -1323.7338 0.053660861 0.18243822 0.09629634 -0.11775198 -1323.7338 0 77300 -1323.7338 -1323.7338 0.0017914343 -0.00013066824 0.0028220714 0.0026828998 -1323.7338 0 77400 -1323.7338 -1323.7338 7.0116727e-05 7.2210272e-05 9.3152907e-05 4.4987003e-05 -1323.7338 0 77464 -1323.7338 -1323.7338 3.5939666e-05 5.8009502e-05 1.8613507e-05 3.119599e-05 -1323.7338 0 Loop time of 1.90913 on 1 procs for 612 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.73106373 -1323.73375771 -1323.73375771 Force two-norm initial, final = 2.22524 7.01156e-08 Force max component initial, final = 2.11175 5.86857e-08 Final line search alpha, max atom move = 1 5.86857e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4262 | 1.4262 | 1.4262 | 0.0 | 74.71 Neigh | 0.26956 | 0.26956 | 0.26956 | 0.0 | 14.12 Comm | 0.063515 | 0.063515 | 0.063515 | 0.0 | 3.33 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.05 Other | | 0.1488 | | | 7.79 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 = 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 : 77464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77464 -1323.5278 -1323.5278 993.10816 -3423.1144 3710.5712 2691.8677 -1323.5278 0 77500 -1323.5327 -1323.5327 67.99032 39.546644 116.93302 47.491291 -1323.5327 0 77600 -1323.5331 -1323.5331 -3.4599999 -19.113012 7.4878341 1.2451782 -1323.5331 0 77700 -1323.5331 -1323.5331 2.8947113 2.8343918 3.8966845 1.9530576 -1323.5331 0 77800 -1323.5331 -1323.5331 0.82446773 0.15907651 0.50425219 1.8100745 -1323.5331 0 77900 -1323.5331 -1323.5331 -0.075657905 -0.23853153 0.1046859 -0.093128078 -1323.5331 0 77907 -1323.5331 -1323.5331 0.063765625 0.024537948 0.12207278 0.044686145 -1323.5331 0 Loop time of 1.50648 on 1 procs for 443 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.52777898 -1323.53307608 -1323.53307608 Force two-norm initial, final = 5.85274 0.000197505 Force max component initial, final = 3.75378 0.000123476 Final line search alpha, max atom move = 1 0.000123476 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0703 | 1.0703 | 1.0703 | 0.0 | 71.04 Neigh | 0.16986 | 0.16986 | 0.16986 | 0.0 | 11.28 Comm | 0.0368 | 0.0368 | 0.0368 | 0.0 | 2.44 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.04 Other | | 0.2288 | | | 15.19 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: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 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 : 77907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77907 -1323.1284 -1323.1284 2087.0418 -2929.4621 3800.2618 5390.3258 -1323.1284 0 78000 -1323.1454 -1323.1454 -26.283931 9.4900939 -62.369906 -25.971981 -1323.1454 0 78100 -1323.1457 -1323.1457 19.331421 17.870969 23.067948 17.055346 -1323.1457 0 78200 -1323.1457 -1323.1457 6.5435614 12.575762 -0.47178615 7.5267084 -1323.1457 0 78300 -1323.1457 -1323.1457 -0.17129595 0.14054028 -0.99071639 0.33628825 -1323.1457 0 78386 -1323.1457 -1323.1457 0.081441482 0.17339391 0.11986939 -0.048938855 -1323.1457 0 Loop time of 1.98749 on 1 procs for 479 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.12836901 -1323.14569064 -1323.14569064 Force two-norm initial, final = 7.4977 0.000290998 Force max component initial, final = 5.4536 0.000175504 Final line search alpha, max atom move = 1 0.000175504 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4847 | 1.4847 | 1.4847 | 0.0 | 74.70 Neigh | 0.2446 | 0.2446 | 0.2446 | 0.0 | 12.31 Comm | 0.067432 | 0.067432 | 0.067432 | 0.0 | 3.39 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.03 Other | | 0.19 | | | 9.56 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: 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 = 130 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78386 -1322.6614 -1322.6614 2500.7457 -2463.6329 3406.4619 6559.4082 -1322.6614 0 78400 -1322.6808 -1322.6808 -267.27466 -261.74672 -200.17889 -339.89837 -1322.6808 0 78500 -1322.6856 -1322.6856 6.6936847 -8.2591163 3.792182 24.547988 -1322.6856 0 78600 -1322.6856 -1322.6856 12.481045 -26.569363 5.1262856 58.886211 -1322.6856 0 78700 -1322.6856 -1322.6856 -8.7405883 -12.137632 -10.228522 -3.8556102 -1322.6856 0 78800 -1322.6856 -1322.6856 -0.17276026 -0.07989608 -0.18969886 -0.24868583 -1322.6856 0 78900 -1322.6856 -1322.6856 -0.1247665 -0.32098387 -0.0085654551 -0.044750185 -1322.6856 0 78905 -1322.6856 -1322.6856 -0.13686321 0.035651674 -0.25556038 -0.19068093 -1322.6856 0 Loop time of 1.75775 on 1 procs for 519 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.66136773 -1322.68558774 -1322.68558774 Force two-norm initial, final = 8.1451 0.000374597 Force max component initial, final = 6.63769 0.000258639 Final line search alpha, max atom move = 1 0.000258639 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2498 | 1.2498 | 1.2498 | 0.0 | 71.10 Neigh | 0.33313 | 0.33313 | 0.33313 | 0.0 | 18.95 Comm | 0.072095 | 0.072095 | 0.072095 | 0.0 | 4.10 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.04 Other | | 0.102 | | | 5.80 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 78905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78905 -1322.2121 -1322.2121 2449.725 -1983.524 2885.7202 6446.9786 -1322.2121 0 79000 -1322.2351 -1322.2351 14.348321 32.116876 24.438801 -13.510713 -1322.2351 0 79100 -1322.2352 -1322.2352 18.637868 28.021772 12.726705 15.165127 -1322.2352 0 79200 -1322.2352 -1322.2352 -0.34843578 1.6491508 1.0837751 -3.7782332 -1322.2352 0 79300 -1322.2352 -1322.2352 -0.19093679 0.9106327 -1.3116936 -0.17174947 -1322.2352 0 79400 -1322.2352 -1322.2352 -0.037321368 -0.059956228 -0.011782588 -0.040225286 -1322.2352 0 79500 -1322.2352 -1322.2352 -0.00015475898 0.0018889145 -0.0025877727 0.00023458129 -1322.2352 0 79600 -1322.2352 -1322.2352 4.6814867e-05 5.035526e-05 7.2192306e-05 1.7897035e-05 -1322.2352 0 79696 -1322.2352 -1322.2352 -3.8452539e-08 -1.4645618e-07 -3.7204752e-09 3.4819035e-08 -1322.2352 0 Loop time of 1.96438 on 1 procs for 791 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.21208421 -1322.23523337 -1322.23523337 Force two-norm initial, final = 7.6921 2.05341e-10 Force max component initial, final = 6.52545 1.48293e-10 Final line search alpha, max atom move = 1 1.48293e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4816 | 1.4816 | 1.4816 | 0.0 | 75.42 Neigh | 0.25221 | 0.25221 | 0.25221 | 0.0 | 12.84 Comm | 0.079854 | 0.079854 | 0.079854 | 0.0 | 4.07 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.05 Other | | 0.1496 | | | 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: 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 = 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 : 79696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79696 -1321.8298 -1321.8298 2035.5501 -1555.8345 2220.2114 5442.2734 -1321.8298 0 79700 -1321.8339 -1321.8339 -4160.5779 -7185.7956 -6036.8593 740.92128 -1321.8339 0 79800 -1321.8466 -1321.8466 -164.99676 -49.368196 -399.44094 -46.181137 -1321.8466 0 79900 -1321.8468 -1321.8468 3.4905793 4.740367 5.0534987 0.67787209 -1321.8468 0 80000 -1321.8468 -1321.8468 -1.5495298 2.6431989 -1.3826954 -5.909093 -1321.8468 0 80100 -1321.8468 -1321.8468 -1.0604564 -2.1313808 -0.43146555 -0.61852297 -1321.8468 0 80200 -1321.8468 -1321.8468 -0.27816161 -0.22686104 -0.57242701 -0.035196786 -1321.8468 0 80300 -1321.8468 -1321.8468 -0.097214817 -0.15093619 -0.26103166 0.1203234 -1321.8468 0 80400 -1321.8468 -1321.8468 -0.046240703 -0.94474132 0.46531572 0.34070349 -1321.8468 0 80495 -1321.8468 -1321.8468 -0.003889816 -0.0074601897 0.0072434285 -0.011452687 -1321.8468 0 Loop time of 2.64483 on 1 procs for 799 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 = -1321.82980166 -1321.84678731 -1321.84678731 Force two-norm initial, final = 6.39167 3.98179e-05 Force max component initial, final = 5.50982 1.15944e-05 Final line search alpha, max atom move = 1 1.15944e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0706 | 2.0706 | 2.0706 | 0.0 | 78.29 Neigh | 0.26861 | 0.26861 | 0.26861 | 0.0 | 10.16 Comm | 0.13077 | 0.13077 | 0.13077 | 0.0 | 4.94 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.04 Other | | 0.1737 | | | 6.57 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: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 133 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 : 80495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80495 -1321.5397 -1321.5397 1574.253 -1044.8397 1599.301 4168.2978 -1321.5397 0 80500 -1321.5456 -1321.5456 -3540.1833 -5023.2627 -1414.716 -4182.5713 -1321.5456 0 80600 -1321.5495 -1321.5495 -0.69200498 186.46419 -27.727089 -160.81312 -1321.5495 0 80700 -1321.5497 -1321.5497 -5.649532 -4.9181574 -2.5851085 -9.4453299 -1321.5497 0 80800 -1321.5497 -1321.5497 25.729187 40.576419 25.712272 10.898869 -1321.5497 0 80900 -1321.5497 -1321.5497 0.034483175 0.031477307 0.064599887 0.0073723302 -1321.5497 0 81000 -1321.5497 -1321.5497 0.04183089 0.051107637 -0.062627362 0.13701239 -1321.5497 0 81025 -1321.5497 -1321.5497 -0.05242653 -0.080363798 -0.056924295 -0.019991498 -1321.5497 0 Loop time of 2.02449 on 1 procs for 530 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.53970798 -1321.5496636 -1321.5496636 Force two-norm initial, final = 4.8237 0.000124101 Force max component initial, final = 4.22088 8.13946e-05 Final line search alpha, max atom move = 1 8.13946e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4339 | 1.4339 | 1.4339 | 0.0 | 70.83 Neigh | 0.31781 | 0.31781 | 0.31781 | 0.0 | 15.70 Comm | 0.080141 | 0.080141 | 0.080141 | 0.0 | 3.96 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.03 Other | | 0.1918 | | | 9.47 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: 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 = 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 : 81025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81025 -1321.3572 -1321.3572 1036.2082 -654.4681 1061.0499 2702.0428 -1321.3572 0 81100 -1321.3612 -1321.3612 22.136147 5.3009302 32.909717 28.197794 -1321.3612 0 81200 -1321.3613 -1321.3613 3.6385109 0.74923836 4.3733336 5.7929609 -1321.3613 0 81300 -1321.3613 -1321.3613 0.42104248 1.314108 1.3377331 -1.3887137 -1321.3613 0 81400 -1321.3613 -1321.3613 1.2369532 0.16353693 3.8934435 -0.34612086 -1321.3613 0 81500 -1321.3613 -1321.3613 0.55101881 0.37796354 0.34573359 0.92935929 -1321.3613 0 81600 -1321.3613 -1321.3613 0.01032337 0.013117078 0.010727838 0.0071251954 -1321.3613 0 81700 -1321.3613 -1321.3613 1.3105049e-05 -0.0002723908 -0.00027899302 0.00059069897 -1321.3613 0 81800 -1321.3613 -1321.3613 6.6897942e-08 2.3754202e-08 -6.4548897e-08 2.4148852e-07 -1321.3613 0 Loop time of 2.47135 on 1 procs for 775 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.35721153 -1321.36132365 -1321.36132365 Force two-norm initial, final = 3.12571 3.57051e-10 Force max component initial, final = 2.73656 2.4457e-10 Final line search alpha, max atom move = 1 2.4457e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9963 | 1.9963 | 1.9963 | 0.0 | 80.78 Neigh | 0.23524 | 0.23524 | 0.23524 | 0.0 | 9.52 Comm | 0.051985 | 0.051985 | 0.051985 | 0.0 | 2.10 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.04 Other | | 0.1866 | | | 7.55 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: 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 = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81800 -1321.2882 -1321.2882 359.90659 -290.40615 361.22512 1008.9008 -1321.2882 0 81900 -1321.2888 -1321.2888 -6.7543316 -4.0465227 -6.6769248 -9.5395475 -1321.2888 0 82000 -1321.2888 -1321.2888 1.0192589 1.283142 1.807962 -0.033327201 -1321.2888 0 82100 -1321.2888 -1321.2888 0.10916878 0.6713045 -0.035982314 -0.30781586 -1321.2888 0 82200 -1321.2888 -1321.2888 0.0090613991 0.049238807 -0.018228818 -0.0038257916 -1321.2888 0 82214 -1321.2888 -1321.2888 0.0091296426 0.0096496727 0.0030911679 0.014648087 -1321.2888 0 Loop time of 1.57307 on 1 procs for 414 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 = -1321.28818685 -1321.28879828 -1321.28879828 Force two-norm initial, final = 1.16938 2.54624e-05 Force max component initial, final = 1.0219 1.48367e-05 Final line search alpha, max atom move = 1 1.48367e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1868 | 1.1868 | 1.1868 | 0.0 | 75.45 Neigh | 0.1752 | 0.1752 | 0.1752 | 0.0 | 11.14 Comm | 0.06275 | 0.06275 | 0.06275 | 0.0 | 3.99 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.03 Other | | 0.1477 | | | 9.39 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: 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 = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82214 -1321.3337 -1321.3337 -242.25533 104.70845 -222.88038 -608.59405 -1321.3337 0 82300 -1321.3339 -1321.3339 -10.3177 -16.337633 -16.37703 1.7615644 -1321.3339 0 82400 -1321.3339 -1321.3339 0.4815563 0.092551387 -0.72903111 2.0811486 -1321.3339 0 82500 -1321.3339 -1321.3339 -0.47655249 -0.29088591 -0.43006879 -0.70870277 -1321.3339 0 82556 -1321.3339 -1321.3339 0.0050181111 0.03223257 -0.019556865 0.0023786289 -1321.3339 0 Loop time of 1.32656 on 1 procs for 342 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.33372837 -1321.33393859 -1321.33393859 Force two-norm initial, final = 0.68975 6.44542e-05 Force max component initial, final = 0.616457 3.26481e-05 Final line search alpha, max atom move = 1 3.26481e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92587 | 0.92587 | 0.92587 | 0.0 | 69.79 Neigh | 0.24924 | 0.24924 | 0.24924 | 0.0 | 18.79 Comm | 0.035475 | 0.035475 | 0.035475 | 0.0 | 2.67 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.03 Other | | 0.1154 | | | 8.70 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: 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 = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82556 -1321.4928 -1321.4928 -822.58809 523.33117 -795.21946 -2195.876 -1321.4928 0 82600 -1321.4954 -1321.4954 -14.950492 -97.757432 140.58411 -87.678156 -1321.4954 0 82700 -1321.4956 -1321.4956 -14.509551 -3.0700723 -63.62827 23.169688 -1321.4956 0 82800 -1321.4956 -1321.4956 2.3919038 1.7771986 3.1219514 2.2765615 -1321.4956 0 82900 -1321.4956 -1321.4956 2.3796644 1.6973605 3.1341421 2.3074905 -1321.4956 0 83000 -1321.4956 -1321.4956 -0.13440803 -0.23700386 -0.038427115 -0.12779311 -1321.4956 0 83100 -1321.4956 -1321.4956 -0.030045314 -0.080041801 -0.019077515 0.0089833751 -1321.4956 0 83200 -1321.4956 -1321.4956 -0.045475575 -0.084366462 -0.027479317 -0.024580944 -1321.4956 0 83300 -1321.4956 -1321.4956 -0.016324539 -0.0222609 -0.018952968 -0.0077597495 -1321.4956 0 83331 -1321.4956 -1321.4956 0.0029635208 0.036758037 -0.032148796 0.0042813209 -1321.4956 0 Loop time of 2.84095 on 1 procs for 775 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.49280475 -1321.4956211 -1321.4956211 Force two-norm initial, final = 2.51462 5.10517e-05 Force max component initial, final = 2.22419 3.72278e-05 Final line search alpha, max atom move = 1 3.72278e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1131 | 2.1131 | 2.1131 | 0.0 | 74.38 Neigh | 0.35246 | 0.35246 | 0.35246 | 0.0 | 12.41 Comm | 0.069551 | 0.069551 | 0.069551 | 0.0 | 2.45 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.03 Other | | 0.3046 | | | 10.72 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: 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 = 148 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83331 -1321.7604 -1321.7604 -1335.743 961.73659 -1355.9749 -3612.9908 -1321.7604 0 83400 -1321.7681 -1321.7681 -257.67146 51.948971 -434.57239 -390.39095 -1321.7681 0 83500 -1321.7683 -1321.7683 9.9733062 -5.0258105 46.391916 -11.446187 -1321.7683 0 83600 -1321.7683 -1321.7683 9.4807888 0.5146729 16.259944 11.667749 -1321.7683 0 83700 -1321.7683 -1321.7683 -0.10390489 0.45325336 0.50134212 -1.2663102 -1321.7683 0 83800 -1321.7683 -1321.7683 0.34877666 0.77731179 0.30109699 -0.032078797 -1321.7683 0 83900 -1321.7683 -1321.7683 -0.064478716 -0.13194631 -0.18350139 0.12201155 -1321.7683 0 84000 -1321.7683 -1321.7683 -0.40794831 -0.56204684 -0.45875654 -0.20304155 -1321.7683 0 84100 -1321.7683 -1321.7683 0.00060850201 -0.016493494 0.01269315 0.0056258503 -1321.7683 0 84200 -1321.7683 -1321.7683 0.00078615213 -0.0012077859 0.0027984122 0.00076783008 -1321.7683 0 84300 -1321.7683 -1321.7683 1.6731225e-05 6.8340059e-05 4.2665112e-05 -6.0811496e-05 -1321.7683 0 84361 -1321.7683 -1321.7683 -6.5859104e-07 -1.2467441e-06 -4.7407798e-07 -2.5495102e-07 -1321.7683 0 Loop time of 3.45867 on 1 procs for 1030 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.76044385 -1321.76834358 -1321.76834358 Force two-norm initial, final = 4.17955 3.41917e-09 Force max component initial, final = 3.65926 1.26247e-09 Final line search alpha, max atom move = 1 1.26247e-09 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5288 | 2.5288 | 2.5288 | 0.0 | 73.11 Neigh | 0.41382 | 0.41382 | 0.41382 | 0.0 | 11.96 Comm | 0.13738 | 0.13738 | 0.13738 | 0.0 | 3.97 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.03 Other | | 0.3772 | | | 10.91 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: 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 = 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 : 84361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84361 -1322.1245 -1322.1245 -1788.7661 1316.3234 -1888.3938 -4794.2277 -1322.1245 0 84400 -1322.1378 -1322.1378 -44.311444 -132.68264 -218.11609 217.8644 -1322.1378 0 84500 -1322.1389 -1322.1389 -36.725263 -104.93083 37.921202 -43.166166 -1322.1389 0 84600 -1322.1389 -1322.1389 -7.6266955 -22.186747 4.5757168 -5.2690562 -1322.1389 0 84700 -1322.1389 -1322.1389 -3.7060365 -5.2331879 -6.0535636 0.16864193 -1322.1389 0 84800 -1322.1389 -1322.1389 -0.22095254 0.14276083 -0.51538568 -0.29023279 -1322.1389 0 84900 -1322.1389 -1322.1389 -0.024366093 -0.068355454 -0.0098337386 0.0050909121 -1322.1389 0 85000 -1322.1389 -1322.1389 -0.014197278 0.013299494 0.016331373 -0.072222701 -1322.1389 0 85094 -1322.1389 -1322.1389 0.00099717447 0.0069131858 -0.005150578 0.0012289156 -1322.1389 0 Loop time of 2.47424 on 1 procs for 733 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.12452506 -1322.13889985 -1322.13889985 Force two-norm initial, final = 5.59024 1.10384e-05 Force max component initial, final = 4.85493 6.99884e-06 Final line search alpha, max atom move = 1 6.99884e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8041 | 1.8041 | 1.8041 | 0.0 | 72.91 Neigh | 0.29299 | 0.29299 | 0.29299 | 0.0 | 11.84 Comm | 0.10641 | 0.10641 | 0.10641 | 0.0 | 4.30 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.03 Other | | 0.2697 | | | 10.90 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: 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 = 136 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 : 85094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85094 -1322.5604 -1322.5604 -2104.8698 1741.334 -2417.5259 -5638.4174 -1322.5604 0 85100 -1322.5741 -1322.5741 -1005.6855 -611.95692 -1628.6562 -776.44335 -1322.5741 0 85200 -1322.5806 -1322.5806 77.810416 181.44646 -60.169108 112.1539 -1322.5806 0 85300 -1322.5807 -1322.5807 1.324582 3.5068815 0.55910546 -0.092240978 -1322.5807 0 85400 -1322.5807 -1322.5807 3.1642907 0.65685694 7.3342468 1.5017685 -1322.5807 0 85500 -1322.5807 -1322.5807 -1.1277311 0.044615892 -1.8454148 -1.5823944 -1322.5807 0 85600 -1322.5807 -1322.5807 0.13404684 0.11877644 -0.5799287 0.86329279 -1322.5807 0 85700 -1322.5807 -1322.5807 -0.044849312 -0.13470235 0.081226131 -0.081071717 -1322.5807 0 85785 -1322.5807 -1322.5807 -0.076938317 -0.028807394 -0.11474316 -0.087264392 -1322.5807 0 Loop time of 2.42452 on 1 procs for 691 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.56038041 -1322.58070128 -1322.58070128 Force two-norm initial, final = 6.69598 0.000184842 Force max component initial, final = 5.70872 0.000116156 Final line search alpha, max atom move = 1 0.000116156 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7024 | 1.7024 | 1.7024 | 0.0 | 70.22 Neigh | 0.33835 | 0.33835 | 0.33835 | 0.0 | 13.96 Comm | 0.086362 | 0.086362 | 0.086362 | 0.0 | 3.56 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.03 Other | | 0.2964 | | | 12.23 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 164 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85785 -1323.0258 -1323.0258 -2298.8638 2126.8762 -2913.7888 -6109.6789 -1323.0258 0 85800 -1323.0447 -1323.0447 462.09645 1676.6077 -248.52419 -41.794207 -1323.0447 0 85900 -1323.0488 -1323.0488 -14.841177 -19.391323 2.7952155 -27.927423 -1323.0488 0 86000 -1323.0489 -1323.0489 -41.376977 -51.453208 -43.228453 -29.44927 -1323.0489 0 86100 -1323.0489 -1323.0489 -1.6790369 -2.5747725 -0.11840249 -2.3439357 -1323.0489 0 86200 -1323.0489 -1323.0489 -1.8823029 -2.3603101 -1.6525887 -1.6340099 -1323.0489 0 86300 -1323.0489 -1323.0489 0.016129929 0.18999436 -0.066108413 -0.075496158 -1323.0489 0 86399 -1323.0489 -1323.0489 0.066268189 0.20525202 -0.022305553 0.015858098 -1323.0489 0 Loop time of 2.28081 on 1 procs for 614 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.02575645 -1323.04891115 -1323.04891115 Force two-norm initial, final = 7.42271 0.000235674 Force max component initial, final = 6.18448 0.000207681 Final line search alpha, max atom move = 1 0.000207681 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5963 | 1.5963 | 1.5963 | 0.0 | 69.99 Neigh | 0.43403 | 0.43403 | 0.43403 | 0.0 | 19.03 Comm | 0.077338 | 0.077338 | 0.077338 | 0.0 | 3.39 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.03 Other | | 0.1722 | | | 7.55 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: 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 = 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 : 86399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86399 -1323.4499 -1323.4499 -1975.8261 2656.997 -3307.8831 -5276.5923 -1323.4499 0 86400 -1323.4512 -1323.4512 1244.3372 2394.6248 520.49259 817.89413 -1323.4512 0 86500 -1323.4684 -1323.4684 -17.524618 -11.089687 -13.700024 -27.784143 -1323.4684 0 86600 -1323.4685 -1323.4685 -53.5044 13.762627 -98.339271 -75.936555 -1323.4685 0 86700 -1323.4685 -1323.4685 -0.32602543 6.9798717 -9.1014687 1.1435207 -1323.4685 0 86800 -1323.4685 -1323.4685 0.41690633 1.4567534 0.15688198 -0.36291639 -1323.4685 0 86900 -1323.4685 -1323.4685 0.010991773 0.0044149898 0.011658411 0.016901917 -1323.4685 0 87000 -1323.4685 -1323.4685 6.1018964e-06 1.8662741e-05 3.662687e-05 -3.6983921e-05 -1323.4685 0 87056 -1323.4685 -1323.4685 -6.7730055e-08 -2.6591115e-08 -6.3037542e-08 -1.1356151e-07 -1323.4685 0 Loop time of 2.35545 on 1 procs for 657 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.44990392 -1323.46848534 -1323.46848534 Force two-norm initial, final = 7.05585 2.95513e-10 Force max component initial, final = 5.33992 1.14931e-10 Final line search alpha, max atom move = 1 1.14931e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7605 | 1.7605 | 1.7605 | 0.0 | 74.74 Neigh | 0.34695 | 0.34695 | 0.34695 | 0.0 | 14.73 Comm | 0.073666 | 0.073666 | 0.073666 | 0.0 | 3.13 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.03 Other | | 0.1734 | | | 7.36 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: 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 = 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 : 87056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87056 -1323.7251 -1323.7251 -1243.6769 3158.9424 -3527.6192 -3362.3539 -1323.7251 0 87100 -1323.7329 -1323.7329 6.0542805 -40.412172 -26.38926 84.964274 -1323.7329 0 87200 -1323.7332 -1323.7332 -1.973271 -3.5804537 -3.5481579 1.2087987 -1323.7332 0 87300 -1323.7332 -1323.7332 -1.2134263 -6.686979 2.068718 0.97798214 -1323.7332 0 87400 -1323.7332 -1323.7332 -0.014159805 0.37842047 -0.46686192 0.045962039 -1323.7332 0 87500 -1323.7332 -1323.7332 0.075190077 0.12096728 -0.26671076 0.37131371 -1323.7332 0 87600 -1323.7332 -1323.7332 0.064988324 -0.0020733598 0.088157145 0.10888119 -1323.7332 0 87700 -1323.7332 -1323.7332 0.0072920115 0.013611836 0.0049123291 0.00335187 -1323.7332 0 87800 -1323.7332 -1323.7332 -0.00011841762 -0.00071620868 0.00045498227 -9.4026448e-05 -1323.7332 0 87837 -1323.7332 -1323.7332 -1.5465646e-07 -1.9760541e-07 -1.6271765e-07 -1.0364631e-07 -1323.7332 0 Loop time of 2.61291 on 1 procs for 781 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 = -1323.72510537 -1323.73320565 -1323.73320565 Force two-norm initial, final = 5.97457 3.00506e-10 Force max component initial, final = 3.56924 1.9986e-10 Final line search alpha, max atom move = 1 1.9986e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9619 | 1.9619 | 1.9619 | 0.0 | 75.09 Neigh | 0.34612 | 0.34612 | 0.34612 | 0.0 | 13.25 Comm | 0.089955 | 0.089955 | 0.089955 | 0.0 | 3.44 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.03 Other | | 0.2138 | | | 8.18 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 = 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 : 87837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87837 -1323.724 -1323.724 51.843746 3546.2476 -3487.0072 96.290885 -1323.724 0 87900 -1323.7249 -1323.7249 -0.76821331 -1.0125671 -0.2162174 -1.0758554 -1323.7249 0 88000 -1323.7249 -1323.7249 -0.049210533 -0.1085985 0.038483586 -0.07751668 -1323.7249 0 88100 -1323.7249 -1323.7249 -0.001413505 -0.00060718014 4.6163192e-06 -0.0036379512 -1323.7249 0 88200 -1323.7249 -1323.7249 0.00043792726 0.00043621526 0.00041573706 0.00046182944 -1323.7249 0 88279 -1323.7249 -1323.7249 5.5994473e-08 -5.4572721e-08 1.5454247e-07 6.8013675e-08 -1323.7249 0 Loop time of 1.33996 on 1 procs for 442 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 = -1323.72400575 -1323.72493597 -1323.72493597 Force two-norm initial, final = 5.03254 1.94193e-10 Force max component initial, final = 3.58765 1.56388e-10 Final line search alpha, max atom move = 1 1.56388e-10 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1379 | 1.1379 | 1.1379 | 0.0 | 84.92 Neigh | 0.0073831 | 0.0073831 | 0.0073831 | 0.0 | 0.55 Comm | 0.051825 | 0.051825 | 0.051825 | 0.0 | 3.87 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.04 Other | | 0.1422 | | | 10.61 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: 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 : 88279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88279 -1323.3473 -1323.3473 1837.8821 3712.1756 -3115.2737 4916.7443 -1323.3473 0 88300 -1323.3606 -1323.3606 -163.48614 -122.62039 -107.74733 -260.09071 -1323.3606 0 88400 -1323.3624 -1323.3624 -202.17637 2.0539169 -316.83756 -291.74548 -1323.3624 0 88500 -1323.3624 -1323.3624 -3.7773434 -5.703137 -4.4030753 -1.2258178 -1323.3624 0 88600 -1323.3624 -1323.3624 -0.29697153 -1.6147012 0.2204667 0.50331992 -1323.3624 0 88700 -1323.3624 -1323.3624 -0.73532397 -1.2303269 -0.9757273 8.2295229e-05 -1323.3624 0 88800 -1323.3624 -1323.3624 -0.51320584 -1.8609604 -0.030244016 0.35158687 -1323.3624 0 88900 -1323.3624 -1323.3624 -0.23752438 -0.48495277 -0.43321023 0.20558988 -1323.3624 0 89000 -1323.3624 -1323.3624 -0.60116293 -0.50131886 -0.67488163 -0.6272883 -1323.3624 0 89100 -1323.3624 -1323.3624 -0.00049659602 -0.015682657 0.0043909803 0.0098018884 -1323.3624 0 89199 -1323.3624 -1323.3624 -1.2312655e-05 -9.9001404e-06 -1.797363e-05 -9.0641927e-06 -1323.3624 0 Loop time of 3.08323 on 1 procs for 920 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.34733821 -1323.36240719 -1323.36240719 Force two-norm initial, final = 7.16195 2.31298e-08 Force max component initial, final = 4.97417 1.81911e-08 Final line search alpha, max atom move = 1 1.81911e-08 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.409 | 2.409 | 2.409 | 0.0 | 78.13 Neigh | 0.25122 | 0.25122 | 0.25122 | 0.0 | 8.15 Comm | 0.12569 | 0.12569 | 0.12569 | 0.0 | 4.08 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.03 Other | | 0.296 | | | 9.60 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 = 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 : 89199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89199 -1322.593 -1322.593 3714.3658 3452.2602 -2499.9437 10190.781 -1322.593 0 89200 -1322.5964 -1322.5964 -2556.1769 -2064.0076 -3628.2988 -1976.2242 -1322.5964 0 89300 -1322.6508 -1322.6508 42.625153 49.461118 95.097514 -16.683174 -1322.6508 0 89400 -1322.6513 -1322.6513 95.291579 202.66532 75.284183 7.925234 -1322.6513 0 89500 -1322.6513 -1322.6513 12.797343 9.1441778 15.328157 13.919695 -1322.6513 0 89600 -1322.6513 -1322.6513 0.44271317 1.5293796 1.0330173 -1.2342573 -1322.6513 0 89700 -1322.6513 -1322.6513 -0.64514225 -0.78828746 -0.64078522 -0.50635407 -1322.6513 0 89733 -1322.6513 -1322.6513 0.013876071 0.0069586476 -0.012461096 0.047130661 -1322.6513 0 Loop time of 1.92589 on 1 procs for 534 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.59303709 -1322.65132364 -1322.65132364 Force two-norm initial, final = 11.6452 6.66261e-05 Force max component initial, final = 10.3116 4.76842e-05 Final line search alpha, max atom move = 1 4.76842e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2903 | 1.2903 | 1.2903 | 0.0 | 67.00 Neigh | 0.40736 | 0.40736 | 0.40736 | 0.0 | 21.15 Comm | 0.075701 | 0.075701 | 0.075701 | 0.0 | 3.93 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.03 Other | | 0.1518 | | | 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: 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 = 199 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 : 89733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89733 -1321.5733 -1321.5733 5223.6072 2822.6635 -1782.6184 14630.776 -1321.5733 0 89800 -1321.6827 -1321.6827 -61.558749 169.47789 -35.463462 -318.69067 -1321.6827 0 89900 -1321.6855 -1321.6855 -1.584506 -431.97737 418.82669 8.3971606 -1321.6855 0 90000 -1321.6856 -1321.6856 -1.526706 -5.5155512 8.1155376 -7.1801044 -1321.6856 0 90100 -1321.6856 -1321.6856 0.22244898 -0.35945188 0.18040808 0.84639074 -1321.6856 0 90200 -1321.6856 -1321.6856 1.2093487 0.60074041 -2.1158213 5.143127 -1321.6856 0 90300 -1321.6856 -1321.6856 -0.035898448 -0.052901038 0.035115509 -0.089909815 -1321.6856 0 90400 -1321.6856 -1321.6856 -0.018234786 -0.027466446 0.0095076192 -0.03674553 -1321.6856 0 90500 -1321.6856 -1321.6856 1.3803572e-06 1.1396564e-06 1.6742175e-06 1.3271977e-06 -1321.6856 0 90571 -1321.6856 -1321.6856 -4.040116e-08 -2.6403348e-08 -6.029712e-08 -3.4503012e-08 -1321.6856 0 Loop time of 2.87965 on 1 procs for 838 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.57334804 -1321.68564658 -1321.68564658 Force two-norm initial, final = 15.8832 9.93245e-11 Force max component initial, final = 14.8093 6.10682e-11 Final line search alpha, max atom move = 1 6.10682e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2177 | 2.2177 | 2.2177 | 0.0 | 77.01 Neigh | 0.28474 | 0.28474 | 0.28474 | 0.0 | 9.89 Comm | 0.12968 | 0.12968 | 0.12968 | 0.0 | 4.50 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.04 Other | | 0.2463 | | | 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: 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 = 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 : 90571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90571 -1320.4428 -1320.4428 6122.1479 1979.6203 -1094.3003 17481.124 -1320.4428 0 90600 -1320.5826 -1320.5826 2647.9054 3229.9262 2345.3934 2368.3966 -1320.5826 0 90700 -1320.5931 -1320.5931 160.96433 167.65443 323.96071 -8.7221685 -1320.5931 0 90800 -1320.5936 -1320.5936 -3.8530698 -1.0923218 -1.4448234 -9.0220642 -1320.5936 0 90900 -1320.5936 -1320.5936 2.3030614 7.7126394 -0.53647098 -0.26698426 -1320.5936 0 91000 -1320.5936 -1320.5936 -0.29838165 -0.17246932 -0.2119201 -0.51075552 -1320.5936 0 91100 -1320.5936 -1320.5936 0.0024532502 0.038761041 0.004042422 -0.035443712 -1320.5936 0 91200 -1320.5936 -1320.5936 -2.7835762e-05 0.00029904681 0.00010851698 -0.00049107108 -1320.5936 0 91300 -1320.5936 -1320.5936 6.1513915e-06 6.0292949e-06 7.1738187e-06 5.2510609e-06 -1320.5936 0 91400 -1320.5936 -1320.5936 3.7443196e-08 -3.7470277e-08 1.0621606e-07 4.3583802e-08 -1320.5936 0 91442 -1320.5936 -1320.5936 1.3905924e-09 -2.0380067e-09 -2.0490146e-08 2.669993e-08 -1320.5936 0 Loop time of 2.97256 on 1 procs for 871 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.44279868 -1320.59358885 -1320.59358885 Force two-norm initial, final = 18.6591 4.26005e-11 Force max component initial, final = 17.703 2.70359e-11 Final line search alpha, max atom move = 1 2.70359e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1621 | 2.1621 | 2.1621 | 0.0 | 72.74 Neigh | 0.37401 | 0.37401 | 0.37401 | 0.0 | 12.58 Comm | 0.10174 | 0.10174 | 0.10174 | 0.0 | 3.42 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.03 Other | | 0.3334 | | | 11.22 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: 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 = 196 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91442 -1319.3238 -1319.3238 6300.1932 1176.67 -665.37898 18389.289 -1319.3238 0 91500 -1319.4825 -1319.4825 -1016.3385 -1299.337 -830.44456 -919.23395 -1319.4825 0 91600 -1319.4856 -1319.4856 26.928075 58.648176 72.185937 -50.049887 -1319.4856 0 91700 -1319.4857 -1319.4857 -4.9702368 21.69478 -38.412904 1.8074134 -1319.4857 0 91800 -1319.4857 -1319.4857 -1.4797795 -1.8036879 -2.6320719 -0.0035785407 -1319.4857 0 91900 -1319.4857 -1319.4857 -0.36979303 -0.089818977 -0.084897243 -0.93466287 -1319.4857 0 91989 -1319.4857 -1319.4857 0.019763417 0.058926185 0.034263768 -0.033899701 -1319.4857 0 Loop time of 2.04273 on 1 procs for 547 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.32375603 -1319.48572151 -1319.48572151 Force two-norm initial, final = 19.516 0.000206098 Force max component initial, final = 18.6337 5.97541e-05 Final line search alpha, max atom move = 1 5.97541e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.414 | 1.414 | 1.414 | 0.0 | 69.22 Neigh | 0.41697 | 0.41697 | 0.41697 | 0.0 | 20.41 Comm | 0.064792 | 0.064792 | 0.064792 | 0.0 | 3.17 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.03 Other | | 0.1462 | | | 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: 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 = 185 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 : 91989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91989 -1318.2844 -1318.2844 5954.9383 331.21118 -356.65744 17890.261 -1318.2844 0 92000 -1318.4073 -1318.4073 -159.99145 -37.641542 4.8978966 -447.23071 -1318.4073 0 92100 -1318.4347 -1318.4347 20.663118 189.08315 106.09963 -233.19343 -1318.4347 0 92200 -1318.4354 -1318.4354 -11.128456 -41.424131 27.245273 -19.206511 -1318.4354 0 92300 -1318.4354 -1318.4354 12.446109 1.092414 33.048407 3.1975063 -1318.4354 0 92400 -1318.4355 -1318.4355 -0.24187617 0.72148273 -0.82065053 -0.6264607 -1318.4355 0 92500 -1318.4355 -1318.4355 0.063658138 -1.2187758 0.2783861 1.1313641 -1318.4355 0 92600 -1318.4355 -1318.4355 -0.00052288445 -0.0015609689 -0.0012870218 0.0012793374 -1318.4355 0 92700 -1318.4355 -1318.4355 -0.00017317609 -0.00017038527 -0.00017860659 -0.00017053641 -1318.4355 0 92800 -1318.4355 -1318.4355 1.3601735e-07 -5.9896133e-08 3.3324518e-07 1.3470299e-07 -1318.4355 0 92857 -1318.4355 -1318.4355 9.6869147e-08 -1.166058e-07 2.319951e-07 1.7521815e-07 -1318.4355 0 Loop time of 2.09176 on 1 procs for 868 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.28437111 -1318.43545675 -1318.43545675 Force two-norm initial, final = 18.9374 3.49379e-10 Force max component initial, final = 18.1395 2.35359e-10 Final line search alpha, max atom move = 1 2.35359e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5884 | 1.5884 | 1.5884 | 0.0 | 75.93 Neigh | 0.24745 | 0.24745 | 0.24745 | 0.0 | 11.83 Comm | 0.076535 | 0.076535 | 0.076535 | 0.0 | 3.66 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.05 Other | | 0.1782 | | | 8.52 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: 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 = 229 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 : 92857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92857 -1317.3526 -1317.3526 5510.6757 -38.319934 -151.99581 16722.343 -1317.3526 0 92900 -1317.476 -1317.476 -150.28985 -321.35937 224.80686 -354.31703 -1317.476 0 93000 -1317.4826 -1317.4826 -256.99558 -204.57627 -173.55853 -392.85194 -1317.4826 0 93100 -1317.4827 -1317.4827 2.6386459 0.5452647 -0.41314568 7.7838188 -1317.4827 0 93200 -1317.4827 -1317.4827 0.78297331 0.80749309 0.3854459 1.1559809 -1317.4827 0 93300 -1317.4827 -1317.4827 0.24505796 0.59679356 0.53799435 -0.39961404 -1317.4827 0 93400 -1317.4827 -1317.4827 0.2406209 0.91675419 0.22135762 -0.41624912 -1317.4827 0 93500 -1317.4827 -1317.4827 0.069009383 0.15201844 -0.0021150502 0.057124757 -1317.4827 0 93584 -1317.4827 -1317.4827 -0.0088868261 0.086737987 -0.040944406 -0.072454059 -1317.4827 0 Loop time of 2.65085 on 1 procs for 727 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.35262592 -1317.48269549 -1317.48269549 Force two-norm initial, final = 17.6776 0.000126106 Force max component initial, final = 16.9658 8.80625e-05 Final line search alpha, max atom move = 1 8.80625e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8391 | 1.8391 | 1.8391 | 0.0 | 69.38 Neigh | 0.43951 | 0.43951 | 0.43951 | 0.0 | 16.58 Comm | 0.13055 | 0.13055 | 0.13055 | 0.0 | 4.93 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.03 Other | | 0.2407 | | | 9.08 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: 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 = 223 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 : 93584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93584 -1316.5399 -1316.5399 4887.9596 -352.2703 -41.586421 15057.735 -1316.5399 0 93600 -1316.63 -1316.63 -39.201867 182.47533 27.047125 -327.12806 -1316.63 0 93700 -1316.6444 -1316.6444 -65.068559 -64.050139 -60.607466 -70.548072 -1316.6444 0 93800 -1316.6449 -1316.6449 -6.66406 -8.4021928 -5.1341946 -6.4557926 -1316.6449 0 93900 -1316.6449 -1316.6449 -1.5262109 -2.2629535 -1.416063 -0.89961634 -1316.6449 0 94000 -1316.6449 -1316.6449 1.0555976 -0.84012818 -0.40618714 4.4131082 -1316.6449 0 94100 -1316.6449 -1316.6449 0.012625038 -0.0061546502 0.0024920511 0.041537715 -1316.6449 0 94200 -1316.6449 -1316.6449 -0.010537268 -0.0073100081 -0.010449055 -0.01385274 -1316.6449 0 94208 -1316.6449 -1316.6449 -0.0025775344 -0.0038159201 0.00070602963 -0.0046227129 -1316.6449 0 Loop time of 2.28719 on 1 procs for 624 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.53993922 -1316.64493461 -1316.64493461 Force two-norm initial, final = 15.9068 9.73589e-06 Force max component initial, final = 15.2862 4.69277e-06 Final line search alpha, max atom move = 1 4.69277e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6114 | 1.6114 | 1.6114 | 0.0 | 70.45 Neigh | 0.42239 | 0.42239 | 0.42239 | 0.0 | 18.47 Comm | 0.057022 | 0.057022 | 0.057022 | 0.0 | 2.49 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.03 Other | | 0.1955 | | | 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: 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 = 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 : 94208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94208 -1315.8468 -1315.8468 4191.8692 -528.74484 8.8076524 13095.545 -1315.8468 0 94300 -1315.9256 -1315.9256 362.02376 550.26928 280.35047 255.45152 -1315.9256 0 94400 -1315.9266 -1315.9266 16.506568 1.9633435 36.88814 10.668221 -1315.9266 0 94500 -1315.9266 -1315.9266 -7.5602743 -8.7712006 -9.6799136 -4.2297086 -1315.9266 0 94600 -1315.9266 -1315.9266 0.023459329 -0.29163611 0.099529654 0.26248445 -1315.9266 0 94700 -1315.9266 -1315.9266 -0.015049097 -0.04350531 -0.0051292339 0.0034872531 -1315.9266 0 94800 -1315.9266 -1315.9266 -9.2615025e-05 -0.00033543165 0.00070532052 -0.00064773395 -1315.9266 0 94831 -1315.9266 -1315.9266 5.5746925e-07 -2.5121994e-05 8.2241912e-06 1.8570211e-05 -1315.9266 0 Loop time of 2.29088 on 1 procs for 623 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 = -1315.84679443 -1315.92660033 -1315.92660033 Force two-norm initial, final = 13.8352 3.66495e-08 Force max component initial, final = 13.3017 2.55316e-08 Final line search alpha, max atom move = 1 2.55316e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5776 | 1.5776 | 1.5776 | 0.0 | 68.86 Neigh | 0.40172 | 0.40172 | 0.40172 | 0.0 | 17.54 Comm | 0.10156 | 0.10156 | 0.10156 | 0.0 | 4.43 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.03 Other | | 0.2091 | | | 9.13 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: 59617 ave 59617 max 59617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59617 Ave neighs/atom = 513.94 Neighbor list builds = 194 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 : 94831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94831 -1315.2663 -1315.2663 3474.3369 -648.98691 16.869717 11055.128 -1315.2663 0 94900 -1315.3227 -1315.3227 68.940545 26.696328 108.82132 71.303984 -1315.3227 0 95000 -1315.3239 -1315.3239 11.213872 2.0955519 7.4178852 24.128179 -1315.3239 0 95100 -1315.3239 -1315.3239 38.465935 0.32284584 68.784217 46.290743 -1315.3239 0 95200 -1315.3239 -1315.3239 0.25164904 -3.1386669 0.85524983 3.0383642 -1315.3239 0 95300 -1315.3239 -1315.3239 0.068738416 1.5297214 -1.3406945 0.01718836 -1315.3239 0 95400 -1315.3239 -1315.3239 -0.28874415 0.24443653 -0.68339191 -0.42727708 -1315.3239 0 95500 -1315.3239 -1315.3239 0.20548087 0.5119653 -0.09544461 0.19992193 -1315.3239 0 95600 -1315.3239 -1315.3239 -0.187835 -0.1530703 -0.40314147 -0.0072932262 -1315.3239 0 95648 -1315.3239 -1315.3239 -0.031820777 -0.14368014 -0.0407143 0.08893211 -1315.3239 0 Loop time of 2.8695 on 1 procs for 817 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.26631983 -1315.32394727 -1315.32394727 Force two-norm initial, final = 11.6872 0.000210812 Force max component initial, final = 11.2347 0.000146084 Final line search alpha, max atom move = 1 0.000146084 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9976 | 1.9976 | 1.9976 | 0.0 | 69.61 Neigh | 0.37998 | 0.37998 | 0.37998 | 0.0 | 13.24 Comm | 0.15623 | 0.15623 | 0.15623 | 0.0 | 5.44 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.03 Other | | 0.3345 | | | 11.66 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: 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 = 193 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 : 95648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95648 -1314.7923 -1314.7923 2816.5239 -667.07263 43.223736 9073.4207 -1314.7923 0 95700 -1314.8301 -1314.8301 -802.24175 -705.82291 -905.81218 -795.09017 -1314.8301 0 95800 -1314.8316 -1314.8316 -86.183794 -93.37409 -93.962927 -71.214364 -1314.8316 0 95900 -1314.8316 -1314.8316 -12.440342 -20.219482 -14.814962 -2.2865821 -1314.8316 0 96000 -1314.8316 -1314.8316 3.2934732 2.0535255 6.3859924 1.4409018 -1314.8316 0 96100 -1314.8316 -1314.8316 0.13263453 0.31644269 -0.18873367 0.27019456 -1314.8316 0 96200 -1314.8316 -1314.8316 -1.4830977 -0.99132551 -2.0275947 -1.4303729 -1314.8316 0 96300 -1314.8316 -1314.8316 -0.09898909 0.039744784 -0.035149181 -0.30156287 -1314.8316 0 96400 -1314.8316 -1314.8316 7.0418508e-05 -0.0067922452 -0.0075890975 0.014592598 -1314.8316 0 96500 -1314.8316 -1314.8316 -4.6598165e-06 -7.6488918e-06 1.7953069e-06 -8.1258648e-06 -1314.8316 0 96600 -1314.8316 -1314.8316 -1.0680055e-07 -1.4964127e-07 -2.4978759e-07 7.9027218e-08 -1314.8316 0 96618 -1314.8316 -1314.8316 -1.5212781e-07 -2.0087474e-07 -1.1334304e-07 -1.4216565e-07 -1314.8316 0 Loop time of 3.30745 on 1 procs for 970 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.79231307 -1314.83162727 -1314.83162727 Force two-norm initial, final = 9.5985 3.30424e-10 Force max component initial, final = 9.22478 2.04307e-10 Final line search alpha, max atom move = 1 2.04307e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5229 | 2.5229 | 2.5229 | 0.0 | 76.28 Neigh | 0.30993 | 0.30993 | 0.30993 | 0.0 | 9.37 Comm | 0.16441 | 0.16441 | 0.16441 | 0.0 | 4.97 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.04 Other | | 0.3087 | | | 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: 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 = 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 : 96618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96618 -1314.4191 -1314.4191 2213.6712 -579.69224 57.136973 7163.5689 -1314.4191 0 96700 -1314.4434 -1314.4434 -479.99538 -549.36268 -454.44705 -436.1764 -1314.4434 0 96800 -1314.4439 -1314.4439 3.1822797 -3.8800564 -0.90320992 14.330105 -1314.4439 0 96900 -1314.4439 -1314.4439 3.4791983 3.8388924 3.8928435 2.7058592 -1314.4439 0 97000 -1314.4439 -1314.4439 -0.38815595 -2.5298438 0.18903044 1.1763455 -1314.4439 0 97100 -1314.4439 -1314.4439 -0.41024686 0.83639725 0.03659207 -2.1037299 -1314.4439 0 97182 -1314.4439 -1314.4439 -0.27079494 -0.30113769 -0.49873357 -0.012513556 -1314.4439 0 Loop time of 1.95285 on 1 procs for 564 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.4190649 -1314.44390627 -1314.44390627 Force two-norm initial, final = 7.58047 0.00063497 Force max component initial, final = 7.28569 0.000507367 Final line search alpha, max atom move = 1 0.000507367 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4021 | 1.4021 | 1.4021 | 0.0 | 71.80 Neigh | 0.31584 | 0.31584 | 0.31584 | 0.0 | 16.17 Comm | 0.066002 | 0.066002 | 0.066002 | 0.0 | 3.38 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.03 Other | | 0.1681 | | | 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: 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 = 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 : 97182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97182 -1314.1412 -1314.1412 1623.6947 -480.32675 60.931028 5290.48 -1314.1412 0 97200 -1314.1532 -1314.1532 25.254989 -521.60284 293.25843 304.10938 -1314.1532 0 97300 -1314.155 -1314.155 -14.30514 -16.663508 91.599736 -117.85165 -1314.155 0 97400 -1314.1551 -1314.1551 -3.4103317 4.4893034 -39.134296 24.413997 -1314.1551 0 97500 -1314.1551 -1314.1551 -5.5592579 -8.4654525 -2.7111618 -5.5011594 -1314.1551 0 97600 -1314.1551 -1314.1551 -0.71579507 0.036311105 -1.898366 -0.28533029 -1314.1551 0 97700 -1314.1551 -1314.1551 -0.19814526 -0.33790369 -0.022240728 -0.23429135 -1314.1551 0 97800 -1314.1551 -1314.1551 -0.020706004 0.015299337 -0.052190213 -0.025227135 -1314.1551 0 97879 -1314.1551 -1314.1551 0.003910953 0.010585654 -0.0011719733 0.0023191786 -1314.1551 0 Loop time of 2.35745 on 1 procs for 697 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.14116784 -1314.15509713 -1314.15509713 Force two-norm initial, final = 5.60423 1.33538e-05 Force max component initial, final = 5.38223 1.07718e-05 Final line search alpha, max atom move = 1 1.07718e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.643 | 1.643 | 1.643 | 0.0 | 69.69 Neigh | 0.28882 | 0.28882 | 0.28882 | 0.0 | 12.25 Comm | 0.12888 | 0.12888 | 0.12888 | 0.0 | 5.47 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.04 Other | | 0.2957 | | | 12.54 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: 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 = 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 : 97879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97879 -1313.9549 -1313.9549 1042.5101 -339.73943 -35.451332 3502.721 -1313.9549 0 97900 -1313.9604 -1313.9604 -475.72444 -526.80462 -948.17301 47.804303 -1313.9604 0 98000 -1313.9611 -1313.9611 3.8605882 -24.242647 -44.573277 80.397689 -1313.9611 0 98100 -1313.9612 -1313.9612 -0.61224545 -0.49770316 -0.4569775 -0.8820557 -1313.9612 0 98200 -1313.9612 -1313.9612 0.0023410484 -1.7198052 4.7467835 -3.0199551 -1313.9612 0 98300 -1313.9612 -1313.9612 0.71334429 1.1072017 0.80499825 0.22783295 -1313.9612 0 98400 -1313.9612 -1313.9612 -0.10578677 -0.29256601 0.2033393 -0.2281336 -1313.9612 0 98500 -1313.9612 -1313.9612 -0.0084125214 -0.061733782 -0.38809488 0.4245911 -1313.9612 0 98576 -1313.9612 -1313.9612 -0.023461871 -0.045683722 -0.12308548 0.098383592 -1313.9612 0 Loop time of 2.37111 on 1 procs for 697 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.95494366 -1313.96118223 -1313.96118223 Force two-norm initial, final = 3.71372 0.000244438 Force max component initial, final = 3.56426 0.000125265 Final line search alpha, max atom move = 1 0.000125265 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8133 | 1.8133 | 1.8133 | 0.0 | 76.48 Neigh | 0.29433 | 0.29433 | 0.29433 | 0.0 | 12.41 Comm | 0.061601 | 0.061601 | 0.061601 | 0.0 | 2.60 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.03 Other | | 0.2008 | | | 8.47 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: 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 = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98576 -1313.8578 -1313.8578 527.81259 -211.24059 -6.2016147 1800.88 -1313.8578 0 98600 -1313.8594 -1313.8594 97.577121 34.017818 231.77038 26.943161 -1313.8594 0 98700 -1313.8595 -1313.8595 -7.0184889 -4.4643896 -3.1138434 -13.477234 -1313.8595 0 98800 -1313.8595 -1313.8595 10.192125 8.9734701 13.06679 8.5361137 -1313.8595 0 98900 -1313.8595 -1313.8595 -1.7247446 -3.2560137 -1.9328206 0.014600424 -1313.8595 0 99000 -1313.8595 -1313.8595 0.43324792 -0.58680757 0.70834621 1.1782051 -1313.8595 0 99100 -1313.8595 -1313.8595 -0.087531756 0.079338063 -0.15763824 -0.18429509 -1313.8595 0 99200 -1313.8595 -1313.8595 0.1196019 -0.0048742086 0.2150881 0.14859181 -1313.8595 0 99300 -1313.8595 -1313.8595 0.0072262792 0.028245259 0.008656233 -0.015222655 -1313.8595 0 99400 -1313.8595 -1313.8595 0.00066076999 0.001184795 -0.00039564773 0.0011931627 -1313.8595 0 99500 -1313.8595 -1313.8595 -4.1334311e-07 2.0100969e-06 1.1871082e-06 -4.4372344e-06 -1313.8595 0 99577 -1313.8595 -1313.8595 1.3209032e-08 4.5632505e-08 4.3852616e-09 -1.0390671e-08 -1313.8595 0 Loop time of 1.83232 on 1 procs for 1001 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 = -1313.85782184 -1313.85953199 -1313.85953199 Force two-norm initial, final = 1.91484 1.45345e-10 Force max component initial, final = 1.83279 4.64448e-11 Final line search alpha, max atom move = 1 4.64448e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5166 | 1.5166 | 1.5166 | 0.0 | 82.77 Neigh | 0.10141 | 0.10141 | 0.10141 | 0.0 | 5.53 Comm | 0.057782 | 0.057782 | 0.057782 | 0.0 | 3.15 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.02 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.06 Other | | 0.1551 | | | 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: 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 = 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 : 99577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99577 -1313.8481 -1313.8481 106.66361 71.60987 5.4488169 242.93215 -1313.8481 0 99600 -1313.8482 -1313.8482 4.6108805 -5.1960897 -0.83973139 19.868462 -1313.8482 0 99700 -1313.8482 -1313.8482 0.30566515 2.5275843 -2.1534725 0.5428836 -1313.8482 0 99800 -1313.8482 -1313.8482 0.010843263 0.0039223335 0.012024415 0.016583042 -1313.8482 0 99900 -1313.8482 -1313.8482 0.047951794 0.05761795 0.039862923 0.046374509 -1313.8482 0 100000 -1313.8482 -1313.8482 0.00011578922 -7.9615706e-05 0.00026331254 0.00016367082 -1313.8482 0 100100 -1313.8482 -1313.8482 2.8010536e-06 4.2533171e-06 5.3948037e-06 -1.2449599e-06 -1313.8482 0 100150 -1313.8482 -1313.8482 -6.5074114e-07 -1.5772553e-06 4.2263697e-07 -7.9760507e-07 -1313.8482 0 Loop time of 2.06289 on 1 procs for 573 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 = -1313.84813275 -1313.8481602 -1313.8481602 Force two-norm initial, final = 0.264964 1.86948e-09 Force max component initial, final = 0.247255 1.60534e-09 Final line search alpha, max atom move = 1 1.60534e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5668 | 1.5668 | 1.5668 | 0.0 | 75.95 Neigh | 0.071332 | 0.071332 | 0.071332 | 0.0 | 3.46 Comm | 0.10985 | 0.10985 | 0.10985 | 0.0 | 5.33 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.024363 | 0.024363 | 0.024363 | 0.0 | 1.18 Other | | 0.2904 | | | 14.08 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: 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 = 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 : 100150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100150 -1313.9248 -1313.9248 -393.54719 151.29402 8.2955226 -1340.2311 -1313.9248 0 100200 -1313.9258 -1313.9258 -17.692475 -19.9571 -23.244569 -9.875756 -1313.9258 0 100300 -1313.9258 -1313.9258 -0.68714134 1.9475739 -0.84514396 -3.1638539 -1313.9258 0 100400 -1313.9258 -1313.9258 4.5932973 7.3255715 1.261235 5.1930854 -1313.9258 0 100500 -1313.9258 -1313.9258 0.94933648 1.0450169 2.1697294 -0.36673678 -1313.9258 0 100600 -1313.9258 -1313.9258 0.00049079983 9.9840574e-05 -0.0001245217 0.0014970806 -1313.9258 0 100700 -1313.9258 -1313.9258 0.00024823141 0.00024198794 0.00021891069 0.00028379561 -1313.9258 0 100731 -1313.9258 -1313.9258 -0.00034563459 -0.00059034652 -0.00037590023 -7.0657024e-05 -1313.9258 0 Loop time of 1.63424 on 1 procs for 581 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.92482985 -1313.92582625 -1313.92582625 Force two-norm initial, final = 1.42452 7.18411e-07 Force max component initial, final = 1.3641 6.00821e-07 Final line search alpha, max atom move = 1 6.00821e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1733 | 1.1733 | 1.1733 | 0.0 | 71.80 Neigh | 0.24803 | 0.24803 | 0.24803 | 0.0 | 15.18 Comm | 0.085014 | 0.085014 | 0.085014 | 0.0 | 5.20 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.05 Other | | 0.1269 | | | 7.77 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: 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 = 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 : 100731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100731 -1314.09 -1314.09 -908.04261 249.30136 -35.038341 -2938.3908 -1314.09 0 100800 -1314.0945 -1314.0945 50.402726 168.59057 43.601542 -60.983937 -1314.0945 0 100900 -1314.0947 -1314.0947 -27.374557 -26.234824 -28.646619 -27.242228 -1314.0947 0 101000 -1314.0947 -1314.0947 0.096229889 -0.04666886 0.67795739 -0.34259887 -1314.0947 0 101100 -1314.0947 -1314.0947 0.14161693 0.029938243 0.021545177 0.37336738 -1314.0947 0 101200 -1314.0947 -1314.0947 0.22423286 0.21428517 0.23821283 0.22020058 -1314.0947 0 101300 -1314.0947 -1314.0947 -0.044109714 -0.032006939 -0.053041389 -0.047280815 -1314.0947 0 101400 -1314.0947 -1314.0947 0.028634724 0.076493041 0.026373941 -0.01696281 -1314.0947 0 101500 -1314.0947 -1314.0947 -0.013502735 -0.010639609 -0.010729089 -0.019139509 -1314.0947 0 101600 -1314.0947 -1314.0947 -3.9789935e-05 -4.0888387e-05 -3.9054206e-05 -3.9427211e-05 -1314.0947 0 101700 -1314.0947 -1314.0947 6.3856633e-08 1.1876467e-08 1.407536e-07 3.8939834e-08 -1314.0947 0 101729 -1314.0947 -1314.0947 3.2075122e-07 7.0088285e-07 4.1932125e-08 2.1943869e-07 -1314.0947 0 Loop time of 2.30914 on 1 procs for 998 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.09000551 -1314.09466813 -1314.09466813 Force two-norm initial, final = 3.10986 7.61078e-10 Force max component initial, final = 2.99054 7.13221e-10 Final line search alpha, max atom move = 1 7.13221e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7896 | 1.7896 | 1.7896 | 0.0 | 77.50 Neigh | 0.15248 | 0.15248 | 0.15248 | 0.0 | 6.60 Comm | 0.16579 | 0.16579 | 0.16579 | 0.0 | 7.18 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.01 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.06 Other | | 0.1997 | | | 8.65 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: 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 = 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 : 101729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101729 -1314.3465 -1314.3465 -1366.8066 369.65331 -20.352211 -4449.7209 -1314.3465 0 101800 -1314.3571 -1314.3571 45.405739 54.937909 71.748272 9.5310359 -1314.3571 0 101900 -1314.3575 -1314.3575 2.3676655 3.4315445 0.61993855 3.0515136 -1314.3575 0 102000 -1314.3575 -1314.3575 -1.5733987 0.60067442 -5.0586024 -0.26226808 -1314.3575 0 102080 -1314.3575 -1314.3575 0.67073605 0.90790789 0.93910572 0.16519453 -1314.3575 0 Loop time of 1.4085 on 1 procs for 351 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.34651434 -1314.35747172 -1314.35747172 Force two-norm initial, final = 4.71029 0.00148254 Force max component initial, final = 4.52809 0.000955473 Final line search alpha, max atom move = 1 0.000955473 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79302 | 0.79302 | 0.79302 | 0.0 | 56.30 Neigh | 0.35976 | 0.35976 | 0.35976 | 0.0 | 25.54 Comm | 0.12442 | 0.12442 | 0.12442 | 0.0 | 8.83 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.00 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.03 Other | | 0.1308 | | | 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: 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 = 162 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102080 -1314.6979 -1314.6979 -1908.7615 434.59594 -127.30541 -6033.575 -1314.6979 0 102100 -1314.7149 -1314.7149 52.415434 648.01038 -452.92863 -37.835444 -1314.7149 0 102200 -1314.7179 -1314.7179 200.29525 -53.921158 13.742999 641.06392 -1314.7179 0 102300 -1314.7181 -1314.7181 1.8891351 2.7854139 -0.031834078 2.9138255 -1314.7181 0 102400 -1314.7181 -1314.7181 9.6945871 12.051544 -2.7026264 19.734843 -1314.7181 0 102500 -1314.7181 -1314.7181 -0.69277942 -0.72488179 -0.51453233 -0.83892415 -1314.7181 0 102600 -1314.7181 -1314.7181 0.1243398 0.20319824 -0.012582314 0.18240347 -1314.7181 0 102641 -1314.7181 -1314.7181 -0.0192556 0.2775495 -0.053804094 -0.2815122 -1314.7181 0 Loop time of 2.2349 on 1 procs for 561 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 = -1314.69785156 -1314.71809899 -1314.71809899 Force two-norm initial, final = 6.37898 0.000485246 Force max component initial, final = 6.13861 0.00028641 Final line search alpha, max atom move = 1 0.00028641 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4738 | 1.4738 | 1.4738 | 0.0 | 65.94 Neigh | 0.50355 | 0.50355 | 0.50355 | 0.0 | 22.53 Comm | 0.057939 | 0.057939 | 0.057939 | 0.0 | 2.59 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.03 Other | | 0.1987 | | | 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: 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 = 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 : 102641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102641 -1315.1495 -1315.1495 -2330.2019 538.88276 -26.337 -7503.1513 -1315.1495 0 102700 -1315.1808 -1315.1808 -57.596959 -46.034326 -70.735398 -56.021153 -1315.1808 0 102800 -1315.1816 -1315.1816 58.966202 42.558471 -21.502469 155.84261 -1315.1816 0 102900 -1315.1816 -1315.1816 -1.6342702 -0.46412989 -3.698641 -0.74003975 -1315.1816 0 103000 -1315.1816 -1315.1816 -2.4163061 -5.0122618 -3.7251554 1.4884989 -1315.1816 0 103100 -1315.1816 -1315.1816 0.299886 0.15149173 0.42354836 0.32461789 -1315.1816 0 103200 -1315.1816 -1315.1816 0.18330501 0.2992969 0.18591151 0.064706621 -1315.1816 0 103300 -1315.1816 -1315.1816 0.022957003 0.018989534 0.051756594 -0.0018751204 -1315.1816 0 103342 -1315.1816 -1315.1816 0.046574522 0.085963751 0.062133664 -0.0083738473 -1315.1816 0 Loop time of 2.73292 on 1 procs for 701 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 = -1315.14949945 -1315.18161712 -1315.18161712 Force two-norm initial, final = 7.9342 0.000116354 Force max component initial, final = 7.63165 8.74033e-05 Final line search alpha, max atom move = 1 8.74033e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.887 | 1.887 | 1.887 | 0.0 | 69.05 Neigh | 0.56935 | 0.56935 | 0.56935 | 0.0 | 20.83 Comm | 0.092324 | 0.092324 | 0.092324 | 0.0 | 3.38 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.03 Other | | 0.1831 | | | 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: 59485 ave 59485 max 59485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59485 Ave neighs/atom = 512.802 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 : 103342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103342 -1315.7067 -1315.7067 -2827.7083 529.71126 -20.948839 -8991.8872 -1315.7067 0 103400 -1315.7523 -1315.7523 405.13187 285.23739 482.46692 447.6913 -1315.7523 0 103500 -1315.7538 -1315.7538 64.79593 102.25721 195.82904 -103.69846 -1315.7538 0 103600 -1315.7538 -1315.7538 -6.0336833 -1.3447895 -13.979828 -2.7764328 -1315.7538 0 103700 -1315.7538 -1315.7538 -4.446654 -5.1916901 -5.6432973 -2.5049747 -1315.7538 0 103800 -1315.7538 -1315.7538 -0.31879773 -0.27043682 -0.3172871 -0.36866927 -1315.7538 0 103900 -1315.7538 -1315.7538 -0.007194623 -0.0035202524 -0.0096539397 -0.008409677 -1315.7538 0 103989 -1315.7538 -1315.7538 7.1841193e-06 -1.6698821e-05 -7.1324784e-06 4.5383657e-05 -1315.7538 0 Loop time of 2.35195 on 1 procs for 647 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 = -1315.70668413 -1315.7537777 -1315.7537777 Force two-norm initial, final = 9.50244 1.00454e-07 Force max component initial, final = 9.14276 4.61451e-08 Final line search alpha, max atom move = 1 4.61451e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7291 | 1.7291 | 1.7291 | 0.0 | 73.52 Neigh | 0.40212 | 0.40212 | 0.40212 | 0.0 | 17.10 Comm | 0.059603 | 0.059603 | 0.059603 | 0.0 | 2.53 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.04 Other | | 0.1601 | | | 6.81 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: 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 = 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 : 103989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103989 -1316.3756 -1316.3756 -3305.7711 503.77711 -6.9714818 -10414.119 -1316.3756 0 104000 -1316.4266 -1316.4266 -368.65808 -2834.3407 -328.89397 2057.2604 -1316.4266 0 104100 -1316.4395 -1316.4395 312.73129 443.80294 120.49824 373.89269 -1316.4395 0 104200 -1316.4403 -1316.4403 -14.492608 -30.416846 35.631778 -48.692756 -1316.4403 0 104300 -1316.4403 -1316.4403 -1.6451855 -4.3744642 1.6497438 -2.2108361 -1316.4403 0 104400 -1316.4403 -1316.4403 -2.6845706 -5.4873425 -8.0892621 5.5228927 -1316.4403 0 104500 -1316.4403 -1316.4403 -0.96684568 -1.7594511 -1.2475712 0.10648526 -1316.4403 0 104600 -1316.4403 -1316.4403 0.017127663 0.1685457 -0.02595197 -0.091210745 -1316.4403 0 104700 -1316.4403 -1316.4403 -0.00054728188 0.031747158 -0.017691572 -0.015697432 -1316.4403 0 104800 -1316.4403 -1316.4403 9.1714529e-06 7.6452959e-06 7.5090465e-06 1.2360016e-05 -1316.4403 0 104881 -1316.4403 -1316.4403 2.6503463e-06 2.4982764e-06 2.6417958e-06 2.8109666e-06 -1316.4403 0 Loop time of 2.80019 on 1 procs for 892 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.37558355 -1316.44032579 -1316.44032579 Force two-norm initial, final = 11.0039 4.6858e-09 Force max component initial, final = 10.5845 2.85698e-09 Final line search alpha, max atom move = 1 2.85698e-09 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9782 | 1.9782 | 1.9782 | 0.0 | 70.65 Neigh | 0.37125 | 0.37125 | 0.37125 | 0.0 | 13.26 Comm | 0.15405 | 0.15405 | 0.15405 | 0.0 | 5.50 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.04 Other | | 0.2953 | | | 10.55 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: 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 = 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 : 104881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104881 -1317.16 -1317.16 -3805.6648 349.69536 13.257506 -11779.947 -1317.16 0 104900 -1317.2316 -1317.2316 -234.72868 -249.36209 -509.90002 55.076056 -1317.2316 0 105000 -1317.2447 -1317.2447 110.54754 19.119426 142.22631 170.29687 -1317.2447 0 105100 -1317.245 -1317.245 19.62156 45.309455 0.010443365 13.544783 -1317.245 0 105200 -1317.245 -1317.245 -3.7350241 0.50569436 -9.8446495 -1.8661172 -1317.245 0 105300 -1317.245 -1317.245 1.5360946 5.0958386 -1.1603707 0.67281597 -1317.245 0 105400 -1317.245 -1317.245 -0.11979608 -0.31214661 0.20349346 -0.25073508 -1317.245 0 105500 -1317.245 -1317.245 -0.017195798 -0.0031561432 0.0080077687 -0.056439019 -1317.245 0 105600 -1317.245 -1317.245 -0.01605753 0.19998592 -0.1661904 -0.081968111 -1317.245 0 105700 -1317.245 -1317.245 9.5386945e-05 -0.00021859093 3.6201027e-05 0.00046855074 -1317.245 0 105800 -1317.245 -1317.245 8.3678148e-08 2.2913329e-07 -5.3956049e-07 5.6146164e-07 -1317.245 0 105854 -1317.245 -1317.245 -6.5983591e-07 -6.0467755e-07 -6.3479045e-07 -7.4003974e-07 -1317.245 0 Loop time of 3.45631 on 1 procs for 973 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.16001994 -1317.24499074 -1317.24499074 Force two-norm initial, final = 12.4428 1.17752e-09 Force max component initial, final = 11.967 7.51801e-10 Final line search alpha, max atom move = 1 7.51801e-10 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5543 | 2.5543 | 2.5543 | 0.0 | 73.90 Neigh | 0.45671 | 0.45671 | 0.45671 | 0.0 | 13.21 Comm | 0.11865 | 0.11865 | 0.11865 | 0.0 | 3.43 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.04 Other | | 0.3251 | | | 9.41 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: 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 = 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 : 105854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105854 -1318.0608 -1318.0608 -4277.7474 99.160946 68.313207 -13000.716 -1318.0608 0 105900 -1318.1616 -1318.1616 -1701.3622 -2111.2656 -2068.9156 -923.9056 -1318.1616 0 106000 -1318.1663 -1318.1663 115.33179 58.87373 49.93963 237.182 -1318.1663 0 106100 -1318.1664 -1318.1664 -3.6756105 2.2057074 -4.8956641 -8.3368749 -1318.1664 0 106200 -1318.1664 -1318.1664 -1.0837887 -3.2758975 -1.6193625 1.6438939 -1318.1664 0 106300 -1318.1664 -1318.1664 -7.1756016 -17.131734 -1.7360064 -2.6590641 -1318.1664 0 106387 -1318.1664 -1318.1664 -0.022354746 -0.1436697 0.049956921 0.026648536 -1318.1664 0 Loop time of 2.18886 on 1 procs for 533 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 = -1318.06077135 -1318.16640437 -1318.16640437 Force two-norm initial, final = 13.733 0.000251083 Force max component initial, final = 13.2 0.000145772 Final line search alpha, max atom move = 1 0.000145772 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4965 | 1.4965 | 1.4965 | 0.0 | 68.37 Neigh | 0.48311 | 0.48311 | 0.48311 | 0.0 | 22.07 Comm | 0.082283 | 0.082283 | 0.082283 | 0.0 | 3.76 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.03 Other | | 0.1261 | | | 5.76 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: 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 = 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 : 106387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106387 -1319.0667 -1319.0667 -4633.6531 -209.89209 214.79515 -13905.862 -1319.0667 0 106400 -1319.1653 -1319.1653 -551.65522 625.9949 -235.55201 -2045.4086 -1319.1653 0 106500 -1319.1901 -1319.1901 -144.04684 130.35901 -580.16292 17.663382 -1319.1901 0 106600 -1319.1907 -1319.1907 8.1280927 6.3353118 32.752826 -14.703859 -1319.1907 0 106700 -1319.1907 -1319.1907 20.024204 7.6842124 14.272797 38.115604 -1319.1907 0 106800 -1319.1907 -1319.1907 -0.82963606 -4.1006698 3.3225956 -1.7108339 -1319.1907 0 106900 -1319.1908 -1319.1908 -0.24936889 -0.22050801 0.50352985 -1.0311285 -1319.1908 0 107000 -1319.1908 -1319.1908 -0.0065810777 -0.019365971 0.0012312003 -0.0016084627 -1319.1908 0 107026 -1319.1908 -1319.1908 -0.00052560777 -0.00037776881 0.0032372238 -0.0044362783 -1319.1908 0 Loop time of 2.60617 on 1 procs for 639 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 = -1319.06668315 -1319.19075031 -1319.19075031 Force two-norm initial, final = 14.7016 6.28386e-06 Force max component initial, final = 14.1107 4.50183e-06 Final line search alpha, max atom move = 1 4.50183e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6015 | 1.6015 | 1.6015 | 0.0 | 61.45 Neigh | 0.72078 | 0.72078 | 0.72078 | 0.0 | 27.66 Comm | 0.086048 | 0.086048 | 0.086048 | 0.0 | 3.30 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.03 Other | | 0.1968 | | | 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: 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 = 296 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 : 107026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107026 -1320.15 -1320.15 -4868.4922 -689.33979 428.69391 -14344.831 -1320.15 0 107100 -1320.2799 -1320.2799 -70.801572 -53.259162 -13.491013 -145.65454 -1320.2799 0 107200 -1320.2855 -1320.2855 -101.76139 -164.65766 -178.48527 37.858754 -1320.2855 0 107300 -1320.2856 -1320.2856 -6.5902058 -8.2987628 -8.8126273 -2.6592274 -1320.2856 0 107400 -1320.2856 -1320.2856 -1.8999997 4.3209014 -2.5806512 -7.4402492 -1320.2856 0 107500 -1320.2856 -1320.2856 0.0036771494 0.0036052636 0.0023946994 0.0050314851 -1320.2856 0 107600 -1320.2856 -1320.2856 1.1812475e-05 -0.00063362865 0.00061726891 5.1797164e-05 -1320.2856 0 107700 -1320.2856 -1320.2856 -7.9933371e-07 -6.7188865e-07 -3.4603173e-07 -1.3800808e-06 -1320.2856 0 107730 -1320.2856 -1320.2856 2.4456869e-07 -1.8272787e-09 1.5226151e-07 5.8327183e-07 -1320.2856 0 Loop time of 2.13352 on 1 procs for 704 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.14996179 -1320.28558976 -1320.28558976 Force two-norm initial, final = 15.1959 6.18407e-10 Force max component initial, final = 14.547 5.91538e-10 Final line search alpha, max atom move = 1 5.91538e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3778 | 1.3778 | 1.3778 | 0.0 | 64.58 Neigh | 0.46687 | 0.46687 | 0.46687 | 0.0 | 21.88 Comm | 0.097095 | 0.097095 | 0.097095 | 0.0 | 4.55 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.04 Other | | 0.1907 | | | 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: 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 = 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 : 107730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107730 -1321.2551 -1321.2551 -4855.3665 -1310.0981 768.65861 -14024.66 -1321.2551 0 107800 -1321.3825 -1321.3825 -67.707361 -76.968513 -110.96545 -15.188124 -1321.3825 0 107900 -1321.3866 -1321.3866 -31.48686 -54.978045 12.207704 -51.69024 -1321.3866 0 108000 -1321.3866 -1321.3866 -16.017586 -14.92022 -8.4859208 -24.646618 -1321.3866 0 108100 -1321.3867 -1321.3867 -1.3559144 -1.2723075 -2.0328508 -0.76258487 -1321.3867 0 108200 -1321.3867 -1321.3867 -2.7414973 -3.2618392 -4.2220861 -0.74056668 -1321.3867 0 108300 -1321.3867 -1321.3867 -0.70039109 0.45749639 -1.3878257 -1.170844 -1321.3867 0 108400 -1321.3867 -1321.3867 -0.68981814 -1.2069359 -0.3360132 -0.52650536 -1321.3867 0 108470 -1321.3867 -1321.3867 -0.00056081421 -0.15040818 -0.22374035 0.37246608 -1321.3867 0 Loop time of 1.95462 on 1 procs for 740 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.25510949 -1321.38665431 -1321.38665431 Force two-norm initial, final = 14.9271 0.000530351 Force max component initial, final = 14.2133 0.000377515 Final line search alpha, max atom move = 1 0.000377515 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4003 | 1.4003 | 1.4003 | 0.0 | 71.64 Neigh | 0.30365 | 0.30365 | 0.30365 | 0.0 | 15.54 Comm | 0.08866 | 0.08866 | 0.08866 | 0.0 | 4.54 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.05 Other | | 0.1609 | | | 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: 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 = 205 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 : 108470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108470 -1322.2851 -1322.2851 -4542.5197 -2073.7201 1225.0766 -12778.916 -1322.2851 0 108500 -1322.3855 -1322.3855 -212.91809 -54.777624 -369.96109 -214.01557 -1322.3855 0 108600 -1322.393 -1322.393 47.041345 69.794079 112.52444 -41.194487 -1322.393 0 108700 -1322.3932 -1322.3932 -8.9796828 -9.198555 -0.50697724 -17.233516 -1322.3932 0 108800 -1322.3932 -1322.3932 0.3046 -19.992846 13.944378 6.9622675 -1322.3932 0 108900 -1322.3932 -1322.3932 5.5822114 2.3388124 5.0398089 9.368013 -1322.3932 0 109000 -1322.3932 -1322.3932 0.79263325 1.1002981 1.0757084 0.20189323 -1322.3932 0 109100 -1322.3932 -1322.3932 0.17856884 0.18839246 0.52274693 -0.17543287 -1322.3932 0 109200 -1322.3932 -1322.3932 0.0062584237 0.0040258295 0.0083139505 0.0064354911 -1322.3932 0 109300 -1322.3932 -1322.3932 2.5904436e-07 -5.8886789e-07 -1.5595695e-06 2.9255704e-06 -1322.3932 0 109371 -1322.3932 -1322.3932 2.4452591e-07 2.817735e-08 2.4942508e-07 4.559753e-07 -1322.3932 0 Loop time of 2.29205 on 1 procs for 901 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.28505116 -1322.39321247 -1322.39321247 Force two-norm initial, final = 13.7433 5.37361e-10 Force max component initial, final = 12.9431 4.61889e-10 Final line search alpha, max atom move = 1 4.61889e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6382 | 1.6382 | 1.6382 | 0.0 | 71.47 Neigh | 0.3208 | 0.3208 | 0.3208 | 0.0 | 14.00 Comm | 0.093326 | 0.093326 | 0.093326 | 0.0 | 4.07 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.05 Other | | 0.2384 | | | 10.40 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: 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 = 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 : 109371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109371 -1323.1134 -1323.1134 -3585.1224 -2791.597 1925.2914 -9889.0617 -1323.1134 0 109400 -1323.1728 -1323.1728 -61.905352 -372.09086 -8.7711764 195.14598 -1323.1728 0 109500 -1323.1786 -1323.1786 71.587028 73.885058 -93.027803 233.90383 -1323.1786 0 109600 -1323.1787 -1323.1787 -8.2226172 -10.6908 -17.268593 3.2915412 -1323.1787 0 109700 -1323.1787 -1323.1787 11.454191 17.483499 2.8332603 14.045814 -1323.1787 0 109800 -1323.1787 -1323.1787 -1.5668396 -2.7342702 -3.6028426 1.6365941 -1323.1787 0 109900 -1323.1787 -1323.1787 0.29632675 -1.7028472 1.3401187 1.2517086 -1323.1787 0 110000 -1323.1787 -1323.1787 0.15418666 0.1854402 -0.081583269 0.35870305 -1323.1787 0 110100 -1323.1787 -1323.1787 -0.015663102 -0.074243851 -0.024419517 0.051674063 -1323.1787 0 110200 -1323.1787 -1323.1787 -0.052426563 -0.0971476 -0.047674205 -0.012457883 -1323.1787 0 110227 -1323.1787 -1323.1787 0.033087123 -0.020525309 0.069294142 0.050492537 -1323.1787 0 Loop time of 1.78427 on 1 procs for 856 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.11338391 -1323.17867096 -1323.17867096 Force two-norm initial, final = 11.0275 9.74441e-05 Force max component initial, final = 10.0108 7.0109e-05 Final line search alpha, max atom move = 1 7.0109e-05 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.25 | 1.25 | 1.25 | 0.0 | 70.05 Neigh | 0.30602 | 0.30602 | 0.30602 | 0.0 | 17.15 Comm | 0.061441 | 0.061441 | 0.061441 | 0.0 | 3.44 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.05 Other | | 0.1657 | | | 9.29 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: 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 = 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 : 110227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110227 -1323.6139 -1323.6139 -2236.6051 -3505.4281 2658.1959 -5862.583 -1323.6139 0 110300 -1323.6362 -1323.6362 -69.666354 -16.922123 -22.937263 -169.13968 -1323.6362 0 110400 -1323.6365 -1323.6365 2.2616388 -11.274475 5.4838436 12.575548 -1323.6365 0 110500 -1323.6365 -1323.6365 -1.6945354 -5.5669291 0.45048199 0.032840796 -1323.6365 0 110600 -1323.6365 -1323.6365 -0.28675677 0.00072088628 -0.47899486 -0.38199633 -1323.6365 0 110700 -1323.6365 -1323.6365 0.28350585 -0.28967856 1.0008859 0.13931022 -1323.6365 0 110800 -1323.6365 -1323.6365 0.077505717 0.2878771 -0.11890645 0.063546498 -1323.6365 0 110808 -1323.6365 -1323.6365 0.013190164 0.0033074316 -0.23983614 0.2760992 -1323.6365 0 Loop time of 1.35574 on 1 procs for 581 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.61390605 -1323.63654249 -1323.63654249 Force two-norm initial, final = 7.64343 0.000462113 Force max component initial, final = 5.93245 0.000279407 Final line search alpha, max atom move = 1 0.000279407 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88714 | 0.88714 | 0.88714 | 0.0 | 65.44 Neigh | 0.27929 | 0.27929 | 0.27929 | 0.0 | 20.60 Comm | 0.093074 | 0.093074 | 0.093074 | 0.0 | 6.87 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.05 Other | | 0.09534 | | | 7.03 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: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 Neighbor list builds = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110808 -1323.7312 -1323.7312 -464.82864 -3543.4831 3358.8603 -1209.8632 -1323.7312 0 110900 -1323.733 -1323.733 5.3440763 0.7058057 8.664882 6.6615412 -1323.733 0 111000 -1323.733 -1323.733 0.58740055 1.0500121 -0.10070584 0.81289544 -1323.733 0 111100 -1323.733 -1323.733 -0.86815962 -0.13578306 0.47665268 -2.9453485 -1323.733 0 111200 -1323.733 -1323.733 0.13396833 0.063808661 -0.032560877 0.3706572 -1323.733 0 111300 -1323.733 -1323.733 0.0051768902 0.0053970146 0.0074845159 0.00264914 -1323.733 0 111400 -1323.733 -1323.733 6.9036547e-05 -1.2941966e-05 -1.0766494e-05 0.0002308181 -1323.733 0 111500 -1323.733 -1323.733 -3.6247356e-07 -2.8184606e-08 -1.0307474e-06 -2.8488664e-08 -1323.733 0 111548 -1323.733 -1323.733 6.5487142e-08 2.8457479e-08 4.0617663e-08 1.2738629e-07 -1323.733 0 Loop time of 1.29236 on 1 procs for 740 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.73115117 -1323.73297108 -1323.73297108 Force two-norm initial, final = 5.10385 1.72957e-10 Force max component initial, final = 3.58491 1.28877e-10 Final line search alpha, max atom move = 1 1.28877e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99099 | 0.99099 | 0.99099 | 0.0 | 76.68 Neigh | 0.13724 | 0.13724 | 0.13724 | 0.0 | 10.62 Comm | 0.046514 | 0.046514 | 0.046514 | 0.0 | 3.60 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.07 Other | | 0.1166 | | | 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: 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 = 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 : 111548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111548 -1323.4718 -1323.4718 1276.5501 241.94056 194.06598 3393.6436 -1323.4718 0 111600 -1323.4786 -1323.4786 -206.7915 -203.15488 -205.44809 -211.77154 -1323.4786 0 111700 -1323.4788 -1323.4788 -16.943984 -21.511733 2.6159252 -31.936146 -1323.4788 0 111800 -1323.4788 -1323.4788 -0.65099233 0.58761663 -6.0368067 3.4962131 -1323.4788 0 111900 -1323.4788 -1323.4788 0.25354177 0.36104743 0.46659926 -0.067021378 -1323.4788 0 112000 -1323.4788 -1323.4788 0.0058838171 -0.087255792 0.0012364764 0.10367077 -1323.4788 0 112100 -1323.4788 -1323.4788 -0.0073988566 0.011751004 0.038724854 -0.072672428 -1323.4788 0 112200 -1323.4788 -1323.4788 0.0010387396 0.005641725 -0.0045109365 0.0019854304 -1323.4788 0 112268 -1323.4788 -1323.4788 -2.2751082e-05 6.6853059e-05 -9.8905776e-05 -3.620053e-05 -1323.4788 0 Loop time of 1.6885 on 1 procs for 720 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.47180129 -1323.47878339 -1323.47878339 Force two-norm initial, final = 3.61745 1.90603e-06 Force max component initial, final = 3.43316 4.12388e-07 Final line search alpha, max atom move = 1 4.12388e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3219 | 1.3219 | 1.3219 | 0.0 | 78.29 Neigh | 0.15665 | 0.15665 | 0.15665 | 0.0 | 9.28 Comm | 0.047229 | 0.047229 | 0.047229 | 0.0 | 2.80 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.05 Other | | 0.1617 | | | 9.58 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: 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 = 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 : 112268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112268 -1323.2111 -1323.2111 1329.2142 -3160.4734 3572.5566 3575.5592 -1323.2111 0 112300 -1323.2188 -1323.2188 -78.69195 -171.15527 218.9374 -283.85798 -1323.2188 0 112400 -1323.2194 -1323.2194 21.447325 22.379184 50.163206 -8.2004153 -1323.2194 0 112500 -1323.2194 -1323.2194 -3.1681015 -1.6880702 -1.1393436 -6.6768908 -1323.2194 0 112600 -1323.2194 -1323.2194 -3.5796466 -5.3634112 -6.1757153 0.80018649 -1323.2194 0 112700 -1323.2194 -1323.2194 -0.044032253 -0.0079055618 -0.067687359 -0.056503837 -1323.2194 0 112800 -1323.2194 -1323.2194 0.026258715 0.019721651 0.0041865276 0.054867966 -1323.2194 0 112900 -1323.2194 -1323.2194 -0.0037655917 -0.0077882762 -0.0083251445 0.0048166457 -1323.2194 0 112989 -1323.2194 -1323.2194 -0.026869282 -0.027511519 -0.031695942 -0.021400386 -1323.2194 0 Loop time of 1.61457 on 1 procs for 721 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.21106466 -1323.2194372 -1323.2194372 Force two-norm initial, final = 6.1389 4.77411e-05 Force max component initial, final = 3.61763 3.20659e-05 Final line search alpha, max atom move = 1 3.20659e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2704 | 1.2704 | 1.2704 | 0.0 | 78.68 Neigh | 0.14703 | 0.14703 | 0.14703 | 0.0 | 9.11 Comm | 0.059999 | 0.059999 | 0.059999 | 0.0 | 3.72 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.05 Other | | 0.1361 | | | 8.43 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 = 138 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112989 -1322.7753 -1322.7753 2246.9442 -2779.1403 3506.0447 6013.9282 -1322.7753 0 113000 -1322.7911 -1322.7911 -1962.191 -4934.2887 -1456.6983 504.41401 -1322.7911 0 113100 -1322.796 -1322.796 -48.728864 -70.174188 -19.082519 -56.929886 -1322.796 0 113200 -1322.7962 -1322.7962 -3.1279831 0.2438229 1.1594296 -10.787202 -1322.7962 0 113300 -1322.7962 -1322.7962 -10.395027 -8.6427008 -11.591704 -10.950675 -1322.7962 0 113400 -1322.7962 -1322.7962 0.31286681 0.2271198 1.3940945 -0.68261389 -1322.7962 0 113500 -1322.7962 -1322.7962 -0.012138991 -0.068354601 0.019705377 0.012232251 -1322.7962 0 113578 -1322.7962 -1322.7962 -0.0007859225 0.00096764736 0.00029991086 -0.0036253257 -1322.7962 0 Loop time of 1.28945 on 1 procs for 589 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.77531046 -1322.7962346 -1322.7962346 Force two-norm initial, final = 7.81682 4.83155e-06 Force max component initial, final = 6.08545 3.66824e-06 Final line search alpha, max atom move = 1 3.66824e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96347 | 0.96347 | 0.96347 | 0.0 | 74.72 Neigh | 0.15744 | 0.15744 | 0.15744 | 0.0 | 12.21 Comm | 0.039569 | 0.039569 | 0.039569 | 0.0 | 3.07 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.05 Other | | 0.1281 | | | 9.94 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: 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 = 160 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 : 113578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113578 -1322.2903 -1322.2903 2563.8499 -2305.6224 3096.3578 6900.8144 -1322.2903 0 113600 -1322.3141 -1322.3141 -954.09327 -797.76764 196.44178 -2260.9539 -1322.3141 0 113700 -1322.3167 -1322.3167 -59.381914 192.22899 -462.48606 92.111326 -1322.3167 0 113800 -1322.3169 -1322.3169 10.539433 5.7311682 18.48017 7.4069596 -1322.3169 0 113900 -1322.3169 -1322.3169 0.36906965 0.14237095 -0.77452743 1.7393654 -1322.3169 0 114000 -1322.3169 -1322.3169 -0.15340077 0.17809743 -0.09737512 -0.54092463 -1322.3169 0 114100 -1322.3169 -1322.3169 -0.23790175 -0.075724456 -0.15383842 -0.48414237 -1322.3169 0 114200 -1322.3169 -1322.3169 0.067927626 -0.023262117 0.011355797 0.2156892 -1322.3169 0 114300 -1322.3169 -1322.3169 -0.0044151854 0.022091228 0.066027311 -0.1013641 -1322.3169 0 114400 -1322.3169 -1322.3169 -0.00056583545 -0.00040698116 -0.00070364633 -0.00058687885 -1322.3169 0 114500 -1322.3169 -1322.3169 -2.8224657e-05 -3.8380588e-05 -2.8694005e-05 -1.7599378e-05 -1322.3169 0 114600 -1322.3169 -1322.3169 4.044611e-06 -6.0814784e-05 1.0224914e-05 6.2723703e-05 -1322.3169 0 114700 -1322.3169 -1322.3169 8.7883973e-08 -1.0941409e-07 1.2473726e-07 2.4832875e-07 -1322.3169 0 Loop time of 3.12044 on 1 procs for 1122 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 = -1322.29031515 -1322.31687773 -1322.31687773 Force two-norm initial, final = 8.28825 3.2068e-10 Force max component initial, final = 6.98436 2.51321e-10 Final line search alpha, max atom move = 1 2.51321e-10 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3083 | 2.3083 | 2.3083 | 0.0 | 73.97 Neigh | 0.37908 | 0.37908 | 0.37908 | 0.0 | 12.15 Comm | 0.13967 | 0.13967 | 0.13967 | 0.0 | 4.48 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.01 Modify | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 0.05 Other | | 0.2916 | | | 9.34 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: 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 = 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 : 114700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114700 -1321.8338 -1321.8338 2433.2921 -1903.6409 2588.7798 6614.7374 -1321.8338 0 114800 -1321.8579 -1321.8579 -386.08786 -199.91924 -395.30898 -563.03536 -1321.8579 0 114900 -1321.8581 -1321.8581 2.0424796 -7.3394376 6.7392359 6.7276407 -1321.8581 0 115000 -1321.8581 -1321.8581 2.4473546 -10.002493 16.070467 1.2740898 -1321.8581 0 115100 -1321.8581 -1321.8581 -0.43123369 -0.35387731 -0.74634586 -0.19347789 -1321.8581 0 115200 -1321.8581 -1321.8581 0.44266573 0.52186669 0.47227756 0.33385295 -1321.8581 0 115300 -1321.8581 -1321.8581 0.08834529 0.16609113 0.063337018 0.035607722 -1321.8581 0 115400 -1321.8581 -1321.8581 0.19367641 0.39291 -0.0094168398 0.19753606 -1321.8581 0 115500 -1321.8581 -1321.8581 0.0201856 0.0089767546 0.0026674916 0.048912553 -1321.8581 0 115600 -1321.8581 -1321.8581 0.013154831 0.012150095 0.015494514 0.011819885 -1321.8581 0 115700 -1321.8581 -1321.8581 0.008438866 0.014561153 0.0089259343 0.0018295108 -1321.8581 0 115721 -1321.8581 -1321.8581 -0.022610043 -0.031012611 -0.028394279 -0.0084232404 -1321.8581 0 Loop time of 2.0701 on 1 procs for 1021 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.83384297 -1321.85808398 -1321.85808398 Force two-norm initial, final = 7.7252 4.42513e-05 Force max component initial, final = 6.69647 3.14071e-05 Final line search alpha, max atom move = 1 3.14071e-05 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6157 | 1.6157 | 1.6157 | 0.0 | 78.05 Neigh | 0.19108 | 0.19108 | 0.19108 | 0.0 | 9.23 Comm | 0.064316 | 0.064316 | 0.064316 | 0.0 | 3.11 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.05 Other | | 0.1977 | | | 9.55 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: 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 = 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 : 115721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115721 -1321.4499 -1321.4499 2091.4173 -1416.5722 2072.2373 5618.587 -1321.4499 0 115800 -1321.4673 -1321.4673 -114.876 -112.23314 29.768049 -262.16292 -1321.4673 0 115900 -1321.4675 -1321.4675 2.1539608 31.684808 -36.749833 11.526908 -1321.4675 0 116000 -1321.4675 -1321.4675 0.88151246 -0.08819115 6.8987645 -4.166036 -1321.4675 0 116100 -1321.4675 -1321.4675 0.12954259 0.18958358 -0.39884675 0.59789094 -1321.4675 0 116200 -1321.4675 -1321.4675 0.1080699 -1.0556333 0.06343948 1.3164035 -1321.4675 0 116300 -1321.4675 -1321.4675 -0.26651882 -0.1210096 -0.33007913 -0.34846772 -1321.4675 0 116400 -1321.4675 -1321.4675 -0.18755007 0.091727006 -0.40858069 -0.24579652 -1321.4675 0 116500 -1321.4675 -1321.4675 0.27039974 -0.15948769 0.53328746 0.43739944 -1321.4675 0 116600 -1321.4675 -1321.4675 0.36828855 0.69486913 0.059136589 0.35085993 -1321.4675 0 116700 -1321.4675 -1321.4675 0.091224349 0.021271909 0.16666156 0.085739581 -1321.4675 0 116733 -1321.4675 -1321.4675 -0.28856179 -0.41591581 -0.020142468 -0.42962709 -1321.4675 0 Loop time of 2.63985 on 1 procs for 1012 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.44988989 -1321.46750445 -1321.46750445 Force two-norm initial, final = 6.47258 0.000631124 Force max component initial, final = 5.68937 0.000435026 Final line search alpha, max atom move = 1 0.000435026 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.141 | 2.141 | 2.141 | 0.0 | 81.10 Neigh | 0.18384 | 0.18384 | 0.18384 | 0.0 | 6.96 Comm | 0.073364 | 0.073364 | 0.073364 | 0.0 | 2.78 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.04 Other | | 0.2402 | | | 9.10 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: 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 = 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 : 116733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116733 -1321.1614 -1321.1614 1548.9216 -1012.3686 1439.6121 4219.5214 -1321.1614 0 116800 -1321.1712 -1321.1712 52.044566 78.110523 67.084741 10.938434 -1321.1712 0 116900 -1321.1714 -1321.1714 -6.7558881 -4.1846978 -9.0340499 -7.0489166 -1321.1714 0 117000 -1321.1714 -1321.1714 -3.1468844 -22.31241 6.9585856 5.9131716 -1321.1714 0 117100 -1321.1714 -1321.1714 -0.25957571 -0.29656141 -0.23047612 -0.25168959 -1321.1714 0 117200 -1321.1714 -1321.1714 -0.013024314 0.013697504 -0.010317949 -0.042452498 -1321.1714 0 117300 -1321.1714 -1321.1714 0.06216491 0.037876276 0.083982178 0.064636277 -1321.1714 0 117400 -1321.1714 -1321.1714 -0.00027537851 -0.0004738754 -0.0015873936 0.0012351335 -1321.1714 0 117500 -1321.1714 -1321.1714 1.4413697e-07 -2.048128e-06 -1.2359131e-06 3.716452e-06 -1321.1714 0 117549 -1321.1714 -1321.1714 2.5593047e-07 1.0451706e-07 9.7515248e-07 -3.1187813e-07 -1321.1714 0 Loop time of 2.26433 on 1 procs for 816 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.16137477 -1321.1714456 -1321.1714456 Force two-norm initial, final = 4.81375 1.07188e-09 Force max component initial, final = 4.27358 9.87778e-10 Final line search alpha, max atom move = 1 9.87778e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6131 | 1.6131 | 1.6131 | 0.0 | 71.24 Neigh | 0.36013 | 0.36013 | 0.36013 | 0.0 | 15.90 Comm | 0.06836 | 0.06836 | 0.06836 | 0.0 | 3.02 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.04 Other | | 0.2216 | | | 9.79 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: 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 = 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 : 117549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117549 -1320.9804 -1320.9804 954.10769 -644.11142 856.28268 2650.1518 -1320.9804 0 117600 -1320.9843 -1320.9843 -225.68358 -84.426386 -364.49647 -228.12788 -1320.9843 0 117700 -1320.9845 -1320.9845 -2.0639858 0.26729828 -2.3915924 -4.0676634 -1320.9845 0 117800 -1320.9845 -1320.9845 -2.1867284 -0.11249863 -1.894464 -4.5532226 -1320.9845 0 117900 -1320.9845 -1320.9845 0.63370767 0.59504389 0.65610479 0.64997432 -1320.9845 0 118000 -1320.9845 -1320.9845 -0.018008855 -0.036555695 -0.081978591 0.064507722 -1320.9845 0 118100 -1320.9845 -1320.9845 0.039882715 0.011427952 0.087674947 0.020545246 -1320.9845 0 118200 -1320.9845 -1320.9845 -0.00031908895 -0.0055611303 0.00081365749 0.003790206 -1320.9845 0 118300 -1320.9845 -1320.9845 3.1410771e-05 3.7954735e-05 3.1617688e-05 2.465989e-05 -1320.9845 0 118312 -1320.9845 -1320.9845 -0.00015328196 -0.00060245928 0.00038458755 -0.00024197415 -1320.9845 0 Loop time of 1.78258 on 1 procs for 763 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.98043841 -1320.98446677 -1320.98446677 Force two-norm initial, final = 3.01104 7.66856e-07 Force max component initial, final = 2.68453 6.10355e-07 Final line search alpha, max atom move = 1 6.10355e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3012 | 1.3012 | 1.3012 | 0.0 | 73.00 Neigh | 0.28999 | 0.28999 | 0.28999 | 0.0 | 16.27 Comm | 0.047822 | 0.047822 | 0.047822 | 0.0 | 2.68 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.05 Other | | 0.1425 | | | 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: 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 = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118312 -1320.9129 -1320.9129 425.76011 -215.47142 419.2932 1073.4586 -1320.9129 0 118400 -1320.9135 -1320.9135 13.936691 1.8903354 32.820876 7.0988615 -1320.9135 0 118500 -1320.9135 -1320.9135 7.6628833 5.7450263 12.357126 4.8864977 -1320.9135 0 118600 -1320.9135 -1320.9135 1.0399938 1.9723074 0.56119273 0.58648119 -1320.9135 0 118700 -1320.9135 -1320.9135 -0.37912233 -0.45326006 -0.37132261 -0.31278434 -1320.9135 0 118800 -1320.9135 -1320.9135 0.0057709276 0.0015045672 0.0076063335 0.008201882 -1320.9135 0 118900 -1320.9135 -1320.9135 0.0023855753 0.0053318715 -0.0025895614 0.0044144158 -1320.9135 0 118980 -1320.9135 -1320.9135 0.00050796104 0.00036537823 -0.0016530797 0.0028115845 -1320.9135 0 Loop time of 1.44408 on 1 procs for 668 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.91289502 -1320.91352635 -1320.91352635 Force two-norm initial, final = 1.23018 3.35172e-06 Force max component initial, final = 1.0875 2.84834e-06 Final line search alpha, max atom move = 1 2.84834e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1051 | 1.1051 | 1.1051 | 0.0 | 76.52 Neigh | 0.13996 | 0.13996 | 0.13996 | 0.0 | 9.69 Comm | 0.051349 | 0.051349 | 0.051349 | 0.0 | 3.56 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.05 Other | | 0.1468 | | | 10.17 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: 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 = 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 : 118980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118980 -1320.9593 -1320.9593 -247.52876 102.42195 -212.62898 -632.37925 -1320.9593 0 119000 -1320.9595 -1320.9595 -20.133806 -5.6201433 -13.321632 -41.459642 -1320.9595 0 119100 -1320.9595 -1320.9595 -4.2861729 1.2528651 -9.849042 -4.2623418 -1320.9595 0 119200 -1320.9595 -1320.9595 -0.14784581 -0.19921406 -0.1074855 -0.13683789 -1320.9595 0 119300 -1320.9595 -1320.9595 -0.0074914599 -0.0084993719 0.011485026 -0.025460034 -1320.9595 0 119400 -1320.9595 -1320.9595 0.0095690584 0.011477113 0.0077109048 0.0095191576 -1320.9595 0 119500 -1320.9595 -1320.9595 -0.00037466141 -0.00041661435 -0.00031246733 -0.00039490254 -1320.9595 0 119600 -1320.9595 -1320.9595 1.2200291e-06 1.5784396e-07 1.1912992e-06 2.310944e-06 -1320.9595 0 119692 -1320.9595 -1320.9595 2.4362743e-10 -2.6899952e-09 1.9841449e-08 -1.6420572e-08 -1320.9595 0 Loop time of 1.89676 on 1 procs for 712 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.9593124 -1320.95953736 -1320.95953736 Force two-norm initial, final = 0.709617 3.72402e-11 Force max component initial, final = 0.640677 2.01013e-11 Final line search alpha, max atom move = 1 2.01013e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4537 | 1.4537 | 1.4537 | 0.0 | 76.64 Neigh | 0.18384 | 0.18384 | 0.18384 | 0.0 | 9.69 Comm | 0.085816 | 0.085816 | 0.085816 | 0.0 | 4.52 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.04 Other | | 0.1724 | | | 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: 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 = 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 : 119692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119692 -1321.1191 -1321.1191 -826.41687 499.09694 -739.78409 -2238.5635 -1321.1191 0 119700 -1321.1211 -1321.1211 101.72246 159.62258 150.33566 -4.7908687 -1321.1211 0 119800 -1321.122 -1321.122 -25.964008 -17.994954 -27.995756 -31.901313 -1321.122 0 119900 -1321.122 -1321.122 -2.5528018 -6.9994746 -3.1819392 2.5230085 -1321.122 0 120000 -1321.122 -1321.122 -0.69658334 4.8768638 -4.4840542 -2.4825596 -1321.122 0 120100 -1321.122 -1321.122 0.083747804 -0.01807488 0.13442826 0.13489003 -1321.122 0 120200 -1321.122 -1321.122 0.0087194867 -0.056990657 0.02742824 0.055720877 -1321.122 0 120300 -1321.122 -1321.122 0.021695875 0.045675095 0.027627306 -0.0082147756 -1321.122 0 120400 -1321.122 -1321.122 0.0013505547 0.009300088 0.0063607593 -0.011609183 -1321.122 0 120458 -1321.122 -1321.122 2.5551322e-05 -0.0011101743 0.00057549769 0.00061133058 -1321.122 0 Loop time of 2.09881 on 1 procs for 766 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 = -1321.11913851 -1321.12203318 -1321.12203318 Force two-norm initial, final = 2.53367 1.90638e-06 Force max component initial, final = 2.26788 1.12458e-06 Final line search alpha, max atom move = 1 1.12458e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6048 | 1.6048 | 1.6048 | 0.0 | 76.46 Neigh | 0.19879 | 0.19879 | 0.19879 | 0.0 | 9.47 Comm | 0.11425 | 0.11425 | 0.11425 | 0.0 | 5.44 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.04 Other | | 0.1798 | | | 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: 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 = 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 : 120458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120458 -1321.3876 -1321.3876 -1308.7499 950.26795 -1240.294 -3636.2236 -1321.3876 0 120500 -1321.3952 -1321.3952 27.272102 48.127232 27.132216 6.5568572 -1321.3952 0 120600 -1321.3957 -1321.3957 6.8552074 -1.8718419 20.740849 1.6966151 -1321.3957 0 120700 -1321.3957 -1321.3957 -0.35308156 0.53151238 -0.60732914 -0.98342793 -1321.3957 0 120800 -1321.3957 -1321.3957 0.56563256 1.5990355 0.046875329 0.050986842 -1321.3957 0 120900 -1321.3957 -1321.3957 -0.33263974 -0.066713404 -0.47181011 -0.4593957 -1321.3957 0 121000 -1321.3957 -1321.3957 -0.02488092 -0.013813885 -0.048177836 -0.012651039 -1321.3957 0 121100 -1321.3957 -1321.3957 -0.00018539431 -0.00019615169 -0.00020253694 -0.00015749431 -1321.3957 0 121200 -1321.3957 -1321.3957 -1.8569477e-06 -3.1146059e-05 1.5337344e-05 1.0237872e-05 -1321.3957 0 121232 -1321.3957 -1321.3957 -1.224468e-06 -1.3009992e-06 -5.7733748e-07 -1.7950675e-06 -1321.3957 0 Loop time of 2.24496 on 1 procs for 774 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 = -1321.38762207 -1321.39566101 -1321.39566101 Force two-norm initial, final = 4.16481 3.48131e-09 Force max component initial, final = 3.68351 1.81845e-09 Final line search alpha, max atom move = 1 1.81845e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7454 | 1.7454 | 1.7454 | 0.0 | 77.75 Neigh | 0.23873 | 0.23873 | 0.23873 | 0.0 | 10.63 Comm | 0.074076 | 0.074076 | 0.074076 | 0.0 | 3.30 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.04 Other | | 0.1857 | | | 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: 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 = 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 : 121232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121232 -1321.7539 -1321.7539 -1832.3686 1210.3847 -1764.2096 -4943.2807 -1321.7539 0 121300 -1321.7684 -1321.7684 -26.576867 -25.663242 25.626625 -79.693986 -1321.7684 0 121400 -1321.7688 -1321.7688 21.673908 -22.354535 105.05337 -17.677113 -1321.7688 0 121500 -1321.7688 -1321.7688 -0.29996938 -1.0743871 -1.757652 1.932131 -1321.7688 0 121600 -1321.7688 -1321.7688 0.96113552 2.3089771 -1.2155537 1.7899831 -1321.7688 0 121700 -1321.7688 -1321.7688 0.044530408 -0.072634403 0.1333049 0.072920722 -1321.7688 0 121800 -1321.7688 -1321.7688 -0.0008437035 -0.0063635309 0.005585629 -0.0017532087 -1321.7688 0 121900 -1321.7688 -1321.7688 -3.1457139e-07 5.7899469e-05 -6.769703e-05 8.8538466e-06 -1321.7688 0 122000 -1321.7688 -1321.7688 6.7120708e-07 8.7457741e-07 -2.8197848e-07 1.4210223e-06 -1321.7688 0 122040 -1321.7688 -1321.7688 -5.4076267e-08 2.4938863e-09 -1.4301176e-07 -2.1710923e-08 -1321.7688 0 Loop time of 2.23525 on 1 procs for 808 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 = -1321.75390747 -1321.76884959 -1321.76884959 Force two-norm initial, final = 5.66472 2.07819e-10 Force max component initial, final = 5.00685 1.44828e-10 Final line search alpha, max atom move = 1 1.44828e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7451 | 1.7451 | 1.7451 | 0.0 | 78.07 Neigh | 0.1974 | 0.1974 | 0.1974 | 0.0 | 8.83 Comm | 0.079832 | 0.079832 | 0.079832 | 0.0 | 3.57 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.016662 | 0.016662 | 0.016662 | 0.0 | 0.75 Other | | 0.1961 | | | 8.77 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: 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 = 177 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 : 122040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122040 -1322.1966 -1322.1966 -2136.9541 1638.3262 -2238.0776 -5811.1108 -1322.1966 0 122100 -1322.2175 -1322.2175 -168.42808 225.03673 -240.6854 -489.63556 -1322.2175 0 122200 -1322.2179 -1322.2179 7.7554231 56.171615 52.451386 -85.356732 -1322.2179 0 122300 -1322.218 -1322.218 0.5804162 -0.43638566 -0.39270034 2.5703346 -1322.218 0 122400 -1322.218 -1322.218 -0.8116544 -1.0189399 -0.94816208 -0.46786116 -1322.218 0 122500 -1322.218 -1322.218 -0.054254466 -0.051028991 -0.035901832 -0.075832576 -1322.218 0 122600 -1322.218 -1322.218 -0.00019954019 0.00030656238 0.0010193355 -0.0019245185 -1322.218 0 122700 -1322.218 -1322.218 3.3270574e-05 5.9440279e-06 -5.6314116e-06 9.9499105e-05 -1322.218 0 122800 -1322.218 -1322.218 6.4800682e-07 -3.0026117e-07 5.8956382e-07 1.6547178e-06 -1322.218 0 122832 -1322.218 -1322.218 -6.7392061e-07 -6.8823959e-07 -4.8861188e-08 -1.2846611e-06 -1322.218 0 Loop time of 2.57305 on 1 procs for 792 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.19662562 -1322.21796901 -1322.21796901 Force two-norm initial, final = 6.76926 1.48514e-09 Force max component initial, final = 5.88466 1.30098e-09 Final line search alpha, max atom move = 1 1.30098e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9742 | 1.9742 | 1.9742 | 0.0 | 76.72 Neigh | 0.30437 | 0.30437 | 0.30437 | 0.0 | 11.83 Comm | 0.094267 | 0.094267 | 0.094267 | 0.0 | 3.66 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.04 Other | | 0.199 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 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 : 122832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122832 -1322.6769 -1322.6769 -2325.4011 2007.944 -2699.219 -6284.9283 -1322.6769 0 122900 -1322.7013 -1322.7013 6.8450775 -272.80773 204.72663 88.61633 -1322.7013 0 123000 -1322.7018 -1322.7018 -19.357373 -24.662888 -41.857801 8.4485694 -1322.7018 0 123100 -1322.7018 -1322.7018 -3.0393809 -3.3469472 -0.59532856 -5.175867 -1322.7018 0 123200 -1322.7018 -1322.7018 -1.6455148 -0.34895321 -1.9477255 -2.6398656 -1322.7018 0 123300 -1322.7018 -1322.7018 -0.28181179 -2.1390577 -1.4299775 2.7235998 -1322.7018 0 123400 -1322.7018 -1322.7018 0.15995518 -0.0028270336 0.56099255 -0.07829996 -1322.7018 0 123500 -1322.7018 -1322.7018 0.16921021 0.41628699 -0.047907781 0.1392514 -1322.7018 0 123532 -1322.7018 -1322.7018 0.033075623 0.16088681 0.014844369 -0.076504308 -1322.7018 0 Loop time of 1.9798 on 1 procs for 700 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.67689836 -1322.70181232 -1322.70181232 Force two-norm initial, final = 7.47594 0.000209171 Force max component initial, final = 6.36301 0.00016282 Final line search alpha, max atom move = 1 0.00016282 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3672 | 1.3672 | 1.3672 | 0.0 | 69.06 Neigh | 0.33802 | 0.33802 | 0.33802 | 0.0 | 17.07 Comm | 0.067964 | 0.067964 | 0.067964 | 0.0 | 3.43 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.04 Other | | 0.2056 | | | 10.38 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: 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 = 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 : 123532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123532 -1323.1297 -1323.1297 -2095.685 2497.4746 -3071.3422 -5713.1875 -1323.1297 0 123600 -1323.1505 -1323.1505 -36.433777 -278.08912 25.079452 143.70834 -1323.1505 0 123700 -1323.1512 -1323.1512 -2.3605003 8.9447216 -10.702957 -5.3232653 -1323.1512 0 123800 -1323.1512 -1323.1512 24.444971 17.211897 32.735198 23.387818 -1323.1512 0 123900 -1323.1512 -1323.1512 -0.33276204 7.5813753 -5.8408378 -2.7388235 -1323.1512 0 124000 -1323.1512 -1323.1512 -0.13568006 -0.092440938 -0.60421892 0.28961967 -1323.1512 0 124100 -1323.1512 -1323.1512 0.026492359 0.099143894 0.053211393 -0.07287821 -1323.1512 0 124200 -1323.1512 -1323.1512 0.070203321 0.12684467 0.066846296 0.016918992 -1323.1512 0 124300 -1323.1512 -1323.1512 -0.00026382213 0.00014854168 -0.00046533029 -0.00047467778 -1323.1512 0 124400 -1323.1512 -1323.1512 -3.6098817e-06 3.1381841e-05 -6.2553324e-07 -4.1585953e-05 -1323.1512 0 124500 -1323.1512 -1323.1512 -7.6656407e-08 -1.4153673e-07 5.605064e-08 -1.4448313e-07 -1323.1512 0 124548 -1323.1512 -1323.1512 1.3240822e-09 -6.7394314e-09 2.8345106e-08 -1.7633428e-08 -1323.1512 0 Loop time of 2.78423 on 1 procs for 1016 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.12969823 -1323.1511748 -1323.1511748 Force two-norm initial, final = 7.26504 7.73356e-11 Force max component initial, final = 5.78272 2.86882e-11 Final line search alpha, max atom move = 1 2.86882e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0353 | 2.0353 | 2.0353 | 0.0 | 73.10 Neigh | 0.37044 | 0.37044 | 0.37044 | 0.0 | 13.30 Comm | 0.12905 | 0.12905 | 0.12905 | 0.0 | 4.64 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.05 Other | | 0.2478 | | | 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 = 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 : 124548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124548 -1323.4531 -1323.4531 -1471.2275 2908.9587 -3303.6781 -4018.9633 -1323.4531 0 124600 -1323.4638 -1323.4638 58.780322 57.2619 62.219938 56.859128 -1323.4638 0 124700 -1323.4642 -1323.4642 -16.831017 9.0964549 -16.278227 -43.311278 -1323.4642 0 124800 -1323.4642 -1323.4642 -0.4626762 0.56084374 -1.0806492 -0.86822313 -1323.4642 0 124900 -1323.4642 -1323.4642 -0.9985938 -0.31623033 -2.0887819 -0.59076915 -1323.4642 0 125000 -1323.4642 -1323.4642 -0.11567298 -0.16399817 -0.05844481 -0.12457597 -1323.4642 0 125100 -1323.4642 -1323.4642 0.066846663 0.032980201 0.18997763 -0.022417846 -1323.4642 0 125200 -1323.4642 -1323.4642 -0.044171936 -0.075086186 -0.029353794 -0.02807583 -1323.4642 0 125300 -1323.4642 -1323.4642 0.009061264 0.026046234 0.01436149 -0.013223932 -1323.4642 0 125400 -1323.4642 -1323.4642 -0.00040593515 -0.00052298973 -0.00044734181 -0.0002474739 -1323.4642 0 125500 -1323.4642 -1323.4642 -4.8012671e-07 -8.4771168e-07 -3.5851701e-07 -2.3415145e-07 -1323.4642 0 125550 -1323.4642 -1323.4642 9.0166791e-08 -7.7765773e-08 -7.1376269e-09 3.5540377e-07 -1323.4642 0 Loop time of 3.03109 on 1 procs for 1002 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 = -1323.45313555 -1323.46420994 -1323.46420994 Force two-norm initial, final = 6.1671 4.30158e-10 Force max component initial, final = 4.067 3.59669e-10 Final line search alpha, max atom move = 1 3.59669e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2996 | 2.2996 | 2.2996 | 0.0 | 75.87 Neigh | 0.29409 | 0.29409 | 0.29409 | 0.0 | 9.70 Comm | 0.11541 | 0.11541 | 0.11541 | 0.0 | 3.81 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.04 Other | | 0.3205 | | | 10.57 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 = 157 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 : 125550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125550 -1323.5215 -1323.5215 -262.87161 3294.1463 -3284.7695 -797.99168 -1323.5215 0 125600 -1323.5227 -1323.5227 -34.189896 -87.870549 -33.938907 19.239767 -1323.5227 0 125700 -1323.5227 -1323.5227 4.7616537 1.9457607 5.0270894 7.312111 -1323.5227 0 125800 -1323.5227 -1323.5227 1.1302722 1.634404 -0.26709485 2.0235074 -1323.5227 0 125900 -1323.5227 -1323.5227 -1.0158673 0.44598297 -1.6874223 -1.8061626 -1323.5227 0 126000 -1323.5227 -1323.5227 0.09893303 -0.015070156 0.14989404 0.1619752 -1323.5227 0 126100 -1323.5227 -1323.5227 0.012618837 0.032421132 0.0055353001 -9.9922543e-05 -1323.5227 0 126182 -1323.5227 -1323.5227 0.00013540171 -0.00032252283 8.4916783e-05 0.00064381118 -1323.5227 0 Loop time of 1.66136 on 1 procs for 632 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.52147218 -1323.52269985 -1323.52269985 Force two-norm initial, final = 4.78255 7.58478e-07 Force max component initial, final = 3.33302 6.51419e-07 Final line search alpha, max atom move = 1 6.51419e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2077 | 1.2077 | 1.2077 | 0.0 | 72.70 Neigh | 0.14826 | 0.14826 | 0.14826 | 0.0 | 8.92 Comm | 0.11093 | 0.11093 | 0.11093 | 0.0 | 6.68 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.05 Other | | 0.1935 | | | 11.65 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: 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 = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126182 -1323.2268 -1323.2268 1452.7754 3466.7026 -2960.3779 3852.0016 -1323.2268 0 126200 -1323.235 -1323.235 -18.750346 0.99326957 246.37752 -303.62183 -1323.235 0 126300 -1323.2363 -1323.2363 106.47696 82.431036 126.07827 110.92157 -1323.2363 0 126400 -1323.2363 -1323.2363 6.2700244 2.6360506 10.324265 5.8497575 -1323.2363 0 126500 -1323.2363 -1323.2363 -1.6451513 -0.55539614 -3.0170265 -1.3630313 -1323.2363 0 126600 -1323.2363 -1323.2363 -0.085442174 -0.10805845 0.028353599 -0.17662168 -1323.2363 0 126602 -1323.2363 -1323.2363 -0.20425019 -0.12448732 -0.63374598 0.14548273 -1323.2363 0 Loop time of 1.30571 on 1 procs for 420 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.22681691 -1323.23631798 -1323.23631798 Force two-norm initial, final = 6.16412 0.000702696 Force max component initial, final = 3.89736 0.000641445 Final line search alpha, max atom move = 1 0.000641445 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96069 | 0.96069 | 0.96069 | 0.0 | 73.58 Neigh | 0.1678 | 0.1678 | 0.1678 | 0.0 | 12.85 Comm | 0.042439 | 0.042439 | 0.042439 | 0.0 | 3.25 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.04 Other | | 0.1341 | | | 10.27 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: 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 = 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 : 126602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126602 -1322.5487 -1322.5487 3327.5386 3251.4679 -2393.9772 9125.1251 -1322.5487 0 126700 -1322.5958 -1322.5958 151.78675 514.2957 106.98378 -165.91923 -1322.5958 0 126800 -1322.596 -1322.596 0.15328832 4.4568473 1.3705607 -5.3675431 -1322.596 0 126900 -1322.596 -1322.596 -1.2635107 -13.7202 15.779531 -5.8498628 -1322.596 0 127000 -1322.596 -1322.596 0.94311969 0.53471829 0.40269432 1.8919465 -1322.596 0 127100 -1322.596 -1322.596 0.042528352 0.18021736 -0.34593239 0.29330009 -1322.596 0 127200 -1322.596 -1322.596 0.10195383 0.069209433 -0.022128778 0.25878082 -1322.596 0 127300 -1322.596 -1322.596 0.028615687 0.001202724 0.078557578 0.0060867592 -1322.596 0 127400 -1322.596 -1322.596 1.4467968e-05 1.3532024e-05 1.4695814e-05 1.5176065e-05 -1322.596 0 127500 -1322.596 -1322.596 8.5944749e-08 -6.0721317e-08 1.6316598e-07 1.5538959e-07 -1322.596 0 127557 -1322.596 -1322.596 -3.0809729e-08 -2.6655549e-08 -3.083013e-08 -3.4943509e-08 -1322.596 0 Loop time of 2.18305 on 1 procs for 955 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.54867664 -1322.5960165 -1322.5960165 Force two-norm initial, final = 10.5113 8.50524e-11 Force max component initial, final = 9.23384 3.53565e-11 Final line search alpha, max atom move = 1 3.53565e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5953 | 1.5953 | 1.5953 | 0.0 | 73.08 Neigh | 0.33887 | 0.33887 | 0.33887 | 0.0 | 15.52 Comm | 0.061199 | 0.061199 | 0.061199 | 0.0 | 2.80 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.05 Other | | 0.1864 | | | 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: 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 = 191 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 : 127557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127557 -1321.5846 -1321.5846 4915.387 2704.3562 -1699.8191 13741.624 -1321.5846 0 127600 -1321.6803 -1321.6803 -90.750805 536.09259 141.70359 -950.04859 -1321.6803 0 127700 -1321.6845 -1321.6845 -412.30882 -678.85123 -309.12508 -248.95014 -1321.6845 0 127800 -1321.6846 -1321.6846 12.827857 48.278078 46.851188 -56.645695 -1321.6846 0 127900 -1321.6846 -1321.6846 1.3073341 15.433584 -0.093772624 -11.417809 -1321.6846 0 128000 -1321.6846 -1321.6846 -9.5232829 -6.7749827 -11.847697 -9.9471692 -1321.6846 0 128100 -1321.6846 -1321.6846 -0.14171936 -0.10964629 -0.19712478 -0.118387 -1321.6846 0 128200 -1321.6846 -1321.6846 0.0038693628 0.047898645 0.034946195 -0.071236752 -1321.6846 0 128300 -1321.6846 -1321.6846 0.00024810395 -0.00046566472 -0.00077167252 0.0019816491 -1321.6846 0 128400 -1321.6846 -1321.6846 1.5708324e-06 -2.7199064e-06 6.0440372e-06 1.3883664e-06 -1321.6846 0 128493 -1321.6846 -1321.6846 -3.9479527e-08 -5.9536553e-08 2.2462817e-08 -8.1364844e-08 -1321.6846 0 Loop time of 2.59682 on 1 procs for 936 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.58458909 -1321.68458888 -1321.68458888 Force two-norm initial, final = 14.93 1.35505e-10 Force max component initial, final = 13.9097 8.23504e-11 Final line search alpha, max atom move = 1 8.23504e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9186 | 1.9186 | 1.9186 | 0.0 | 73.88 Neigh | 0.29805 | 0.29805 | 0.29805 | 0.0 | 11.48 Comm | 0.10015 | 0.10015 | 0.10015 | 0.0 | 3.86 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.05 Other | | 0.2785 | | | 10.72 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: 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 = 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 : 128493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128493 -1320.4874 -1320.4874 5887.9719 1905.021 -1080.2523 16839.147 -1320.4874 0 128500 -1320.5838 -1320.5838 1176.0011 239.24132 865.94946 2422.8127 -1320.5838 0 128600 -1320.6279 -1320.6279 22.020098 34.752042 11.612718 19.695533 -1320.6279 0 128700 -1320.6283 -1320.6283 -6.5400863 -21.683251 -12.093175 14.156167 -1320.6283 0 128800 -1320.6283 -1320.6283 -19.212196 13.141356 -62.648676 -8.1292683 -1320.6283 0 128900 -1320.6283 -1320.6283 -0.95421141 -5.9347981 0.1493771 2.9227868 -1320.6283 0 129000 -1320.6283 -1320.6283 0.044350091 -0.065557012 0.51883486 -0.32022758 -1320.6283 0 129100 -1320.6283 -1320.6283 -0.51276922 -1.0226459 0.24291857 -0.7585803 -1320.6283 0 129200 -1320.6283 -1320.6283 -0.00085352439 0.019075102 -0.024643085 0.0030074108 -1320.6283 0 129300 -1320.6283 -1320.6283 -0.00030888097 -0.00031338801 -0.00032514906 -0.00028810586 -1320.6283 0 129383 -1320.6283 -1320.6283 -1.433193e-06 -6.6068387e-07 -1.9879706e-06 -1.6509244e-06 -1320.6283 0 Loop time of 2.61569 on 1 procs for 890 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.48736468 -1320.62828411 -1320.62828411 Force two-norm initial, final = 17.975 3.95804e-09 Force max component initial, final = 17.053 2.01439e-09 Final line search alpha, max atom move = 1 2.01439e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8134 | 1.8134 | 1.8134 | 0.0 | 69.33 Neigh | 0.47905 | 0.47905 | 0.47905 | 0.0 | 18.31 Comm | 0.083348 | 0.083348 | 0.083348 | 0.0 | 3.19 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.05 Other | | 0.2384 | | | 9.11 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: 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 = 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 : 129383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129383 -1319.3857 -1319.3857 6129.5225 1077.7656 -621.68609 17932.488 -1319.3857 0 129400 -1319.5195 -1319.5195 316.22756 869.46732 -472.17967 551.39503 -1319.5195 0 129500 -1319.5407 -1319.5407 124.83081 105.74759 131.1842 137.56063 -1319.5407 0 129600 -1319.541 -1319.541 0.92621813 -0.41488168 3.0031112 0.19042487 -1319.541 0 129700 -1319.541 -1319.541 -17.884055 -21.497952 -13.072767 -19.081446 -1319.541 0 129800 -1319.5411 -1319.5411 -0.087219898 -2.300671 4.8183049 -2.7792936 -1319.5411 0 129900 -1319.5411 -1319.5411 0.082243012 0.017539306 -0.00041342207 0.22960315 -1319.5411 0 129995 -1319.5411 -1319.5411 0.025616212 0.0047693836 0.19448243 -0.12240317 -1319.5411 0 Loop time of 1.94686 on 1 procs for 612 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.38568229 -1319.54105912 -1319.54105912 Force two-norm initial, final = 19.03 0.000237052 Force max component initial, final = 18.1705 0.000197178 Final line search alpha, max atom move = 1 0.000197178 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.261 | 1.261 | 1.261 | 0.0 | 64.77 Neigh | 0.45112 | 0.45112 | 0.45112 | 0.0 | 23.17 Comm | 0.062756 | 0.062756 | 0.062756 | 0.0 | 3.22 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.04 Other | | 0.171 | | | 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: 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 = 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 : 129995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129995 -1318.3538 -1318.3538 5898.9342 296.54632 -301.86082 17702.117 -1318.3538 0 130000 -1318.4495 -1318.4495 -9458.4639 -8440.9899 -8241.4101 -11692.992 -1318.4495 0 130100 -1318.4992 -1318.4992 -79.215654 14.193834 -282.85756 31.016763 -1318.4992 0 130200 -1318.5018 -1318.5018 11.887234 31.470372 5.7988702 -1.6075407 -1318.5018 0 130300 -1318.5018 -1318.5018 -13.934229 -14.822454 -19.533647 -7.446586 -1318.5018 0 130400 -1318.5018 -1318.5018 -4.0250817 -7.8565789 4.6946821 -8.9133482 -1318.5018 0 130500 -1318.5018 -1318.5018 0.43712098 0.38240834 0.39101108 0.53794353 -1318.5018 0 130600 -1318.5018 -1318.5018 0.064635596 0.089363114 0.10741967 -0.0028759994 -1318.5018 0 130650 -1318.5018 -1318.5018 -0.0031296959 -0.0031823846 -0.0034260927 -0.0027806102 -1318.5018 0 Loop time of 2.16157 on 1 procs for 655 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.35378927 -1318.50180331 -1318.50180331 Force two-norm initial, final = 18.7331 6.92075e-06 Force max component initial, final = 17.9481 3.47564e-06 Final line search alpha, max atom move = 1 3.47564e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6641 | 1.6641 | 1.6641 | 0.0 | 76.98 Neigh | 0.2724 | 0.2724 | 0.2724 | 0.0 | 12.60 Comm | 0.079859 | 0.079859 | 0.079859 | 0.0 | 3.69 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.04 Other | | 0.1441 | | | 6.67 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 = 187 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 : 130650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130650 -1317.4263 -1317.4263 5467.0659 -64.071161 -112.15915 16577.428 -1317.4263 0 130700 -1317.5487 -1317.5487 1021.1735 734.96362 1223.9565 1104.6004 -1317.5487 0 130800 -1317.5544 -1317.5544 21.574745 12.175945 15.201585 37.346706 -1317.5544 0 130900 -1317.5545 -1317.5545 6.1645739 12.173886 4.5663503 1.7534856 -1317.5545 0 131000 -1317.5545 -1317.5545 -0.92095134 1.327594 -4.3664262 0.27597823 -1317.5545 0 131100 -1317.5545 -1317.5545 0.31962465 0.1567728 0.38215084 0.41995031 -1317.5545 0 131200 -1317.5545 -1317.5545 0.56190031 -0.79989939 1.2465993 1.239001 -1317.5545 0 131300 -1317.5545 -1317.5545 0.014849196 0.013572632 0.01901013 0.011964826 -1317.5545 0 131400 -1317.5545 -1317.5545 -0.0027908318 -0.0030324545 -0.0032069841 -0.0021330569 -1317.5545 0 131414 -1317.5545 -1317.5545 -2.697055e-05 -0.0014298305 0.0014072253 -5.8306434e-05 -1317.5545 0 Loop time of 1.78494 on 1 procs for 764 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.426325 -1317.55449782 -1317.55449782 Force two-norm initial, final = 17.525 2.04461e-06 Force max component initial, final = 16.8181 1.4516e-06 Final line search alpha, max atom move = 1 1.4516e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2109 | 1.2109 | 1.2109 | 0.0 | 67.84 Neigh | 0.34783 | 0.34783 | 0.34783 | 0.0 | 19.49 Comm | 0.07455 | 0.07455 | 0.07455 | 0.0 | 4.18 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.06 Other | | 0.1505 | | | 8.43 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: 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 = 255 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 : 131414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131414 -1316.6146 -1316.6146 4866.1033 -370.12632 -7.270096 14975.706 -1316.6146 0 131500 -1316.7178 -1316.7178 7.4900327 -84.298467 137.31051 -30.541949 -1316.7178 0 131600 -1316.7186 -1316.7186 8.1533906 8.3448744 27.131317 -11.01602 -1316.7186 0 131700 -1316.7186 -1316.7186 1.5226271 1.3854996 3.3692333 -0.18685177 -1316.7186 0 131800 -1316.7187 -1316.7187 -0.38223737 0.19125732 -1.6888247 0.3508553 -1316.7187 0 131900 -1316.7187 -1316.7187 -0.028380116 -1.0924081 0.40050941 0.6067583 -1316.7187 0 132000 -1316.7187 -1316.7187 -0.23282783 -0.24449312 -0.63198394 0.17799356 -1316.7187 0 132100 -1316.7187 -1316.7187 0.0044966389 0.014530998 -0.036345731 0.03530465 -1316.7187 0 132200 -1316.7187 -1316.7187 8.8512812e-05 0.00025788305 0.001206508 -0.0011988526 -1316.7187 0 132300 -1316.7187 -1316.7187 -0.00041100847 -0.00095496502 -0.0021200855 0.0018420251 -1316.7187 0 132400 -1316.7187 -1316.7187 5.7462258e-07 2.4389792e-06 8.2226756e-07 -1.537379e-06 -1316.7187 0 132413 -1316.7187 -1316.7187 -1.2439091e-05 -4.2844733e-06 -1.3045414e-05 -1.9987385e-05 -1316.7187 0 Loop time of 2.66614 on 1 procs for 999 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.61460018 -1316.71865159 -1316.71865159 Force two-norm initial, final = 15.8212 2.50382e-08 Force max component initial, final = 15.2022 2.02893e-08 Final line search alpha, max atom move = 1 2.02893e-08 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9335 | 1.9335 | 1.9335 | 0.0 | 72.52 Neigh | 0.38456 | 0.38456 | 0.38456 | 0.0 | 14.42 Comm | 0.10969 | 0.10969 | 0.10969 | 0.0 | 4.11 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.06 Other | | 0.2366 | | | 8.88 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: 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 = 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 : 132413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132413 -1315.9215 -1315.9215 4170.4078 -552.02295 16.925844 13046.32 -1315.9215 0 132500 -1316.0002 -1316.0002 -375.85891 -210.13017 -130.97666 -786.46988 -1316.0002 0 132600 -1316.0008 -1316.0008 34.02315 59.084328 -58.041516 101.02664 -1316.0008 0 132700 -1316.0008 -1316.0008 -3.8705183 -10.483314 -5.0517594 3.9235185 -1316.0008 0 132800 -1316.0008 -1316.0008 -4.9243395 -14.758672 0.31842536 -0.33277206 -1316.0008 0 132900 -1316.0008 -1316.0008 -0.0011592407 0.90867718 -1.7991712 0.88701626 -1316.0008 0 133000 -1316.0008 -1316.0008 -0.049810206 0.11205399 -0.12532016 -0.13616445 -1316.0008 0 133100 -1316.0008 -1316.0008 -0.00045744734 -0.00039979778 -0.0039250801 0.0029525358 -1316.0008 0 133199 -1316.0008 -1316.0008 -1.1221555e-07 -3.2263633e-07 -9.0332607e-08 7.6322284e-08 -1316.0008 0 Loop time of 1.81181 on 1 procs for 786 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 = -1315.92150238 -1316.00083413 -1316.00083413 Force two-norm initial, final = 13.7848 1.53559e-09 Force max component initial, final = 13.251 3.62704e-10 Final line search alpha, max atom move = 1 3.62704e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2303 | 1.2303 | 1.2303 | 0.0 | 67.91 Neigh | 0.34224 | 0.34224 | 0.34224 | 0.0 | 18.89 Comm | 0.071421 | 0.071421 | 0.071421 | 0.0 | 3.94 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.06 Other | | 0.1665 | | | 9.19 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: 59617 ave 59617 max 59617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59617 Ave neighs/atom = 513.94 Neighbor list builds = 258 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 : 133199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133199 -1315.3405 -1315.3405 3479.9169 -650.55914 60.948165 11029.362 -1315.3405 0 133200 -1315.3438 -1315.3438 -2314.5123 -2727.5401 -2486.4523 -1729.5445 -1315.3438 0 133300 -1315.3975 -1315.3975 -72.708288 -121.71979 32.318124 -128.72319 -1315.3975 0 133400 -1315.3979 -1315.3979 -101.66258 -125.05222 -148.8131 -31.12243 -1315.3979 0 133500 -1315.398 -1315.398 -13.71456 -6.6574965 -24.875269 -9.6109128 -1315.398 0 133600 -1315.398 -1315.398 1.9016964 2.2108329 0.45777659 3.0364797 -1315.398 0 133700 -1315.398 -1315.398 0.27790767 0.69320677 0.61559334 -0.47507711 -1315.398 0 133800 -1315.398 -1315.398 -0.059166557 -0.061489899 -0.07573897 -0.040270802 -1315.398 0 133833 -1315.398 -1315.398 0.075683866 0.14264992 0.058930146 0.02547153 -1315.398 0 Loop time of 1.51119 on 1 procs for 634 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 = -1315.34052893 -1315.39796311 -1315.39796311 Force two-norm initial, final = 11.6607 0.00016026 Force max component initial, final = 11.2079 0.000145029 Final line search alpha, max atom move = 1 0.000145029 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9893 | 0.9893 | 0.9893 | 0.0 | 65.46 Neigh | 0.30518 | 0.30518 | 0.30518 | 0.0 | 20.19 Comm | 0.072615 | 0.072615 | 0.072615 | 0.0 | 4.81 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.06 Other | | 0.143 | | | 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: 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 = 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 : 133833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133833 -1314.8661 -1314.8661 2814.0176 -675.04947 62.52761 9054.5748 -1314.8661 0 133900 -1314.9042 -1314.9042 38.957415 41.032369 24.373098 51.466779 -1314.9042 0 134000 -1314.9052 -1314.9052 -28.90463 -40.139191 -47.609179 1.0344808 -1314.9052 0 134100 -1314.9053 -1314.9053 4.1550586 -15.62914 10.288234 17.806082 -1314.9053 0 134200 -1314.9053 -1314.9053 5.2502931 10.762944 -1.6384893 6.6264242 -1314.9053 0 134300 -1314.9053 -1314.9053 -0.90896916 -0.17472447 -1.8844903 -0.66769268 -1314.9053 0 134400 -1314.9053 -1314.9053 0.14057074 0.02713889 0.1747355 0.21983784 -1314.9053 0 134453 -1314.9053 -1314.9053 -0.022340944 0.062035009 -0.22641336 0.097355524 -1314.9053 0 Loop time of 2.17462 on 1 procs for 620 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 = -1314.86606144 -1314.90525963 -1314.90525963 Force two-norm initial, final = 9.57976 0.000261538 Force max component initial, final = 9.20512 0.000230251 Final line search alpha, max atom move = 1 0.000230251 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5127 | 1.5127 | 1.5127 | 0.0 | 69.56 Neigh | 0.36479 | 0.36479 | 0.36479 | 0.0 | 16.78 Comm | 0.08308 | 0.08308 | 0.08308 | 0.0 | 3.82 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.04 Other | | 0.2131 | | | 9.80 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: 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 = 204 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 : 134453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134453 -1314.4925 -1314.4925 2190.7157 -592.65855 30.348736 7134.4569 -1314.4925 0 134500 -1314.5163 -1314.5163 14.829571 -11.493291 7.0214491 48.960554 -1314.5163 0 134600 -1314.5171 -1314.5171 -30.303752 45.961946 -71.694098 -65.179105 -1314.5171 0 134700 -1314.5172 -1314.5172 -2.1022892 -1.7371987 -3.9711182 -0.59855063 -1314.5172 0 134800 -1314.5172 -1314.5172 -1.1197538 -0.00088285654 -1.8267423 -1.5316361 -1314.5172 0 134900 -1314.5172 -1314.5172 0.6256214 1.1129654 -0.13119243 0.89509118 -1314.5172 0 135000 -1314.5172 -1314.5172 -0.2246455 -0.13535707 -0.4667534 -0.071826036 -1314.5172 0 135100 -1314.5172 -1314.5172 -0.072864924 0.18366348 -0.13154605 -0.2707122 -1314.5172 0 135200 -1314.5172 -1314.5172 0.0053909297 -0.057025229 -0.057539817 0.13073784 -1314.5172 0 135300 -1314.5172 -1314.5172 0.0024570351 0.0010601559 0.0039158934 0.0023950559 -1314.5172 0 135400 -1314.5172 -1314.5172 -3.6179042e-07 -3.0439302e-05 6.5941912e-05 -3.6587981e-05 -1314.5172 0 135500 -1314.5172 -1314.5172 -1.9670369e-06 -2.3364781e-06 -1.8714616e-06 -1.693171e-06 -1314.5172 0 135600 -1314.5172 -1314.5172 -1.3106493e-08 -2.4077667e-08 6.0632206e-09 -2.1305032e-08 -1314.5172 0 135619 -1314.5172 -1314.5172 -9.1126316e-10 1.2197321e-08 1.1288593e-08 -2.6219704e-08 -1314.5172 0 Loop time of 3.41382 on 1 procs for 1166 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 = -1314.49245583 -1314.51716461 -1314.51716461 Force two-norm initial, final = 7.55181 3.64237e-11 Force max component initial, final = 7.25568 2.66653e-11 Final line search alpha, max atom move = 1 2.66653e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7131 | 2.7131 | 2.7131 | 0.0 | 79.47 Neigh | 0.23735 | 0.23735 | 0.23735 | 0.0 | 6.95 Comm | 0.16166 | 0.16166 | 0.16166 | 0.0 | 4.74 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0013866 | 0.0013866 | 0.0013866 | 0.0 | 0.04 Other | | 0.3 | | | 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: 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 = 160 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 : 135619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135619 -1314.2146 -1314.2146 1611.0274 -485.04361 43.486507 5274.6394 -1314.2146 0 135700 -1314.2281 -1314.2281 -146.56557 26.707049 -360.1938 -106.20995 -1314.2281 0 135800 -1314.2284 -1314.2284 -1.8969933 5.4506029 -5.3560309 -5.7855519 -1314.2284 0 135900 -1314.2284 -1314.2284 -1.6639148 -5.2466673 5.0690226 -4.8140996 -1314.2284 0 136000 -1314.2284 -1314.2284 2.9967229 0.90462046 10.501653 -2.4161049 -1314.2284 0 136100 -1314.2284 -1314.2284 0.089320581 -0.17954636 0.56294384 -0.11543574 -1314.2284 0 136200 -1314.2284 -1314.2284 0.012753444 0.027059359 -0.0050236161 0.016224588 -1314.2284 0 136300 -1314.2284 -1314.2284 0.004469581 0.0032695548 0.0066123092 0.003526879 -1314.2284 0 136400 -1314.2284 -1314.2284 -2.7066462e-06 -1.3461392e-05 -1.8481826e-05 2.382328e-05 -1314.2284 0 136423 -1314.2284 -1314.2284 -6.6507199e-08 1.4503531e-07 -2.8872891e-08 -3.1568401e-07 -1314.2284 0 Loop time of 2.643 on 1 procs for 804 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.2145878 -1314.2283937 -1314.2283937 Force two-norm initial, final = 5.58812 3.61836e-10 Force max component initial, final = 5.36581 3.21142e-10 Final line search alpha, max atom move = 1 3.21142e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9789 | 1.9789 | 1.9789 | 0.0 | 74.87 Neigh | 0.24086 | 0.24086 | 0.24086 | 0.0 | 9.11 Comm | 0.13092 | 0.13092 | 0.13092 | 0.0 | 4.95 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.04 Other | | 0.2911 | | | 11.01 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: 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 = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136423 -1314.0284 -1314.0284 1071.5466 -333.9244 11.055033 3537.509 -1314.0284 0 136500 -1314.0346 -1314.0346 -68.58272 59.426081 -15.895843 -249.2784 -1314.0346 0 136600 -1314.0347 -1314.0347 -4.0806091 -6.1475701 -3.1789293 -2.9153278 -1314.0347 0 136700 -1314.0347 -1314.0347 -3.055869 -3.714803 -2.340623 -3.112181 -1314.0347 0 136800 -1314.0347 -1314.0347 0.30382141 -0.73420702 -2.4762903 4.1219616 -1314.0347 0 136864 -1314.0347 -1314.0347 0.034336212 0.0053709792 -0.018257267 0.11589492 -1314.0347 0 Loop time of 1.61811 on 1 procs for 441 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 = -1314.02841424 -1314.03470393 -1314.03470393 Force two-norm initial, final = 3.74665 0.000228207 Force max component initial, final = 3.59943 0.000117924 Final line search alpha, max atom move = 1 0.000117924 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1597 | 1.1597 | 1.1597 | 0.0 | 71.67 Neigh | 0.28198 | 0.28198 | 0.28198 | 0.0 | 17.43 Comm | 0.064227 | 0.064227 | 0.064227 | 0.0 | 3.97 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.03 Other | | 0.1116 | | | 6.90 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: 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 = 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 : 136864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136864 -1313.9318 -1313.9318 555.60346 -142.61151 6.9521274 1802.4698 -1313.9318 0 136900 -1313.9334 -1313.9334 47.550331 126.23382 115.34922 -98.932042 -1313.9334 0 137000 -1313.9335 -1313.9335 15.843726 82.808054 -79.090128 43.813253 -1313.9335 0 137100 -1313.9335 -1313.9335 1.8119867 1.3536613 1.1443624 2.9379365 -1313.9335 0 137200 -1313.9335 -1313.9335 -0.26624924 -0.40623105 -0.28734851 -0.10516815 -1313.9335 0 137295 -1313.9335 -1313.9335 -0.00020561642 0.0004946815 -0.00061655428 -0.00049497648 -1313.9335 0 Loop time of 1.46961 on 1 procs for 431 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.9317996 -1313.93350148 -1313.93350148 Force two-norm initial, final = 1.9092 4.57367e-06 Force max component initial, final = 1.8343 8.5918e-07 Final line search alpha, max atom move = 1 8.5918e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1026 | 1.1026 | 1.1026 | 0.0 | 75.03 Neigh | 0.17656 | 0.17656 | 0.17656 | 0.0 | 12.01 Comm | 0.04386 | 0.04386 | 0.04386 | 0.0 | 2.98 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.03 Other | | 0.1459 | | | 9.93 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: 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 = 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 : 137295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137295 -1313.923 -1313.923 90.794095 26.827425 19.615192 225.93967 -1313.923 0 137300 -1313.9231 -1313.9231 -237.85052 -265.136 -275.50671 -172.90885 -1313.9231 0 137400 -1313.9231 -1313.9231 -0.7775552 -0.23327431 -1.1342063 -0.96518501 -1313.9231 0 137500 -1313.9231 -1313.9231 -0.15461327 -0.14698315 -0.048963787 -0.26789288 -1313.9231 0 137600 -1313.9231 -1313.9231 -0.00020878461 -0.012586814 0.0051848475 0.0067756128 -1313.9231 0 137700 -1313.9231 -1313.9231 -2.8724982e-05 0.0005741385 -8.2147966e-05 -0.00057816548 -1313.9231 0 137800 -1313.9231 -1313.9231 1.8530585e-05 3.0902854e-05 8.5067269e-06 1.6182173e-05 -1313.9231 0 137900 -1313.9231 -1313.9231 1.6544966e-07 2.2404883e-08 3.5367939e-07 1.202647e-07 -1313.9231 0 137977 -1313.9231 -1313.9231 -2.6898961e-09 3.0819537e-08 -7.5393978e-08 3.6504752e-08 -1313.9231 0 Loop time of 2.11127 on 1 procs for 682 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.92304252 -1313.92306535 -1313.92306535 Force two-norm initial, final = 0.238868 9.56383e-11 Force max component initial, final = 0.229947 7.67321e-11 Final line search alpha, max atom move = 1 7.67321e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7802 | 1.7802 | 1.7802 | 0.0 | 84.32 Neigh | 0.10545 | 0.10545 | 0.10545 | 0.0 | 4.99 Comm | 0.078974 | 0.078974 | 0.078974 | 0.0 | 3.74 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.04 Other | | 0.1456 | | | 6.90 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: 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 = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137977 -1314.0015 -1314.0015 -390.50695 144.4006 15.811522 -1331.733 -1314.0015 0 138000 -1314.0024 -1314.0024 -1.0489201 66.473236 3.5874811 -73.207478 -1314.0024 0 138100 -1314.0025 -1314.0025 -88.29097 15.418654 -81.710633 -198.58093 -1314.0025 0 138200 -1314.0025 -1314.0025 -0.82016863 1.9760685 -3.8317377 -0.60483673 -1314.0025 0 138300 -1314.0025 -1314.0025 0.064391048 1.0747919 0.73811999 -1.6197387 -1314.0025 0 138400 -1314.0025 -1314.0025 0.010088074 0.0067097831 0.014276192 0.0092782472 -1314.0025 0 138500 -1314.0025 -1314.0025 9.6185994e-06 -0.00012231919 0.00018665538 -3.5480383e-05 -1314.0025 0 138587 -1314.0025 -1314.0025 3.3242013e-07 3.3737562e-07 2.6982985e-07 3.9005491e-07 -1314.0025 0 Loop time of 2.06391 on 1 procs for 610 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.00148164 -1314.00248422 -1314.00248422 Force two-norm initial, final = 1.41685 9.70278e-10 Force max component initial, final = 1.35537 3.96978e-10 Final line search alpha, max atom move = 1 3.96978e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5742 | 1.5742 | 1.5742 | 0.0 | 76.27 Neigh | 0.22631 | 0.22631 | 0.22631 | 0.0 | 10.96 Comm | 0.069245 | 0.069245 | 0.069245 | 0.0 | 3.36 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.04 Other | | 0.1932 | | | 9.36 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: 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 = 143 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 : 138587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138587 -1314.1686 -1314.1686 -916.2334 258.11361 -30.519545 -2976.2943 -1314.1686 0 138600 -1314.1724 -1314.1724 -296.8949 -185.69577 -401.68666 -303.30227 -1314.1724 0 138700 -1314.1733 -1314.1733 139.91667 140.33334 123.90525 155.51142 -1314.1733 0 138800 -1314.1734 -1314.1734 12.702096 15.735107 10.136935 12.234246 -1314.1734 0 138900 -1314.1734 -1314.1734 -4.2989808 -4.6679919 -2.6046956 -5.6242549 -1314.1734 0 139000 -1314.1734 -1314.1734 0.53877677 0.63850222 1.0959179 -0.11808977 -1314.1734 0 139100 -1314.1734 -1314.1734 -0.078286284 0.14659641 0.070328583 -0.45178385 -1314.1734 0 139200 -1314.1734 -1314.1734 -0.79805693 -0.91215907 -0.99362801 -0.48838369 -1314.1734 0 139300 -1314.1734 -1314.1734 0.0094091656 -0.12957032 0.1095443 0.048253512 -1314.1734 0 139390 -1314.1734 -1314.1734 0.031918856 0.026374646 0.03930021 0.030081711 -1314.1734 0 Loop time of 2.66646 on 1 procs for 803 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.16861893 -1314.17336582 -1314.17336582 Force two-norm initial, final = 3.1494 6.87004e-05 Force max component initial, final = 3.02895 3.99907e-05 Final line search alpha, max atom move = 1 3.99907e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0142 | 2.0142 | 2.0142 | 0.0 | 75.54 Neigh | 0.30281 | 0.30281 | 0.30281 | 0.0 | 11.36 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 4.00 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.04 Other | | 0.2416 | | | 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: 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 = 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 : 139390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139390 -1314.4271 -1314.4271 -1427.7179 325.89303 -75.448293 -4533.5984 -1314.4271 0 139400 -1314.4355 -1314.4355 -1648.7112 -3605.1528 -1015.4224 -325.5585 -1314.4355 0 139500 -1314.4382 -1314.4382 -68.63494 -204.33746 -79.443299 77.875942 -1314.4382 0 139600 -1314.4383 -1314.4383 -6.7694813 -10.860248 0.17821719 -9.626413 -1314.4383 0 139700 -1314.4383 -1314.4383 0.34561369 -2.1357292 -0.30569629 3.4782666 -1314.4383 0 139800 -1314.4383 -1314.4383 -0.45715746 -0.78168554 -0.88095166 0.29116483 -1314.4383 0 139900 -1314.4383 -1314.4383 0.02308603 0.01692936 -0.09444702 0.14677575 -1314.4383 0 140000 -1314.4383 -1314.4383 -0.0022308149 -0.0033174397 -0.0082052493 0.0048302444 -1314.4383 0 140100 -1314.4383 -1314.4383 -0.00015021262 -0.0061707584 0.0032657766 0.0024543439 -1314.4383 0 140200 -1314.4383 -1314.4383 -2.6693902e-07 -7.4917126e-07 2.2862971e-07 -2.802755e-07 -1314.4383 0 140300 -1314.4383 -1314.4383 7.0674497e-07 5.741099e-07 4.6731004e-07 1.078815e-06 -1314.4383 0 140313 -1314.4383 -1314.4383 -1.6557632e-08 2.5069654e-08 4.6407489e-08 -1.2115004e-07 -1314.4383 0 Loop time of 3.09856 on 1 procs for 923 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.42708959 -1314.438294 -1314.438294 Force two-norm initial, final = 4.79213 2.50549e-10 Force max component initial, final = 4.61319 1.23276e-10 Final line search alpha, max atom move = 1 1.23276e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4533 | 2.4533 | 2.4533 | 0.0 | 79.18 Neigh | 0.29564 | 0.29564 | 0.29564 | 0.0 | 9.54 Comm | 0.10278 | 0.10278 | 0.10278 | 0.0 | 3.32 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.04 Other | | 0.2454 | | | 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: 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 = 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 : 140313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140313 -1314.781 -1314.781 -1824.3766 521.54274 -18.759032 -5975.9136 -1314.781 0 140400 -1314.801 -1314.801 -13.633599 -19.936932 21.02941 -41.993275 -1314.801 0 140500 -1314.8012 -1314.8012 4.6805392 0.88002284 8.7508827 4.4107121 -1314.8012 0 140600 -1314.8012 -1314.8012 -1.3939622 7.4191571 -9.4733102 -2.1277335 -1314.8012 0 140700 -1314.8012 -1314.8012 -0.78588447 -0.47333447 -0.58453471 -1.2997842 -1314.8012 0 140800 -1314.8012 -1314.8012 0.57669501 -0.063133987 0.52994344 1.2632756 -1314.8012 0 140900 -1314.8012 -1314.8012 0.53711142 0.18908337 1.2141238 0.20812705 -1314.8012 0 141000 -1314.8012 -1314.8012 0.50208584 0.71854692 0.81190378 -0.024193177 -1314.8012 0 141100 -1314.8012 -1314.8012 0.18885031 0.4681847 0.0752925 0.023073743 -1314.8012 0 141200 -1314.8012 -1314.8012 -0.0063201627 0.0033858417 -0.00010304838 -0.022243282 -1314.8012 0 141300 -1314.8012 -1314.8012 0.0096989281 0.008138168 0.01587868 0.0050799359 -1314.8012 0 141357 -1314.8012 -1314.8012 0.0051537634 0.011237967 0.011717611 -0.0074942876 -1314.8012 0 Loop time of 3.37067 on 1 procs for 1044 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.78098392 -1314.80116109 -1314.80116109 Force two-norm initial, final = 6.32873 1.98608e-05 Force max component initial, final = 6.07957 1.1918e-05 Final line search alpha, max atom move = 1 1.1918e-05 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5301 | 2.5301 | 2.5301 | 0.0 | 75.06 Neigh | 0.3242 | 0.3242 | 0.3242 | 0.0 | 9.62 Comm | 0.13502 | 0.13502 | 0.13502 | 0.0 | 4.01 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.04 Other | | 0.3798 | | | 11.27 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: 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 = 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 : 141357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141357 -1315.235 -1315.235 -2381.0931 512.1096 -104.90834 -7550.4805 -1315.235 0 141400 -1315.2655 -1315.2655 -0.97928237 226.17302 -76.235814 -152.87506 -1315.2655 0 141500 -1315.2675 -1315.2675 0.097270186 9.8514387 -7.5598932 -1.999735 -1315.2675 0 141600 -1315.2675 -1315.2675 -3.2308912 -1.4146962 -2.7110797 -5.5668977 -1315.2675 0 141700 -1315.2675 -1315.2675 0.93665064 0.72182333 0.84630448 1.2418241 -1315.2675 0 141792 -1315.2675 -1315.2675 0.014520913 -0.029033244 -0.14759672 0.2201927 -1315.2675 0 Loop time of 1.57991 on 1 procs for 435 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.23503477 -1315.26748922 -1315.26748922 Force two-norm initial, final = 7.98161 0.000329777 Force max component initial, final = 7.67937 0.00022395 Final line search alpha, max atom move = 1 0.00022395 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0636 | 1.0636 | 1.0636 | 0.0 | 67.32 Neigh | 0.36287 | 0.36287 | 0.36287 | 0.0 | 22.97 Comm | 0.044879 | 0.044879 | 0.044879 | 0.0 | 2.84 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.03 Other | | 0.1079 | | | 6.83 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: 59485 ave 59485 max 59485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59485 Ave neighs/atom = 512.802 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 : 141792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141792 -1315.7951 -1315.7951 -2846.4184 529.17185 -60.17131 -9008.2558 -1315.7951 0 141800 -1315.8269 -1315.8269 -337.24419 -335.69191 367.05427 -1043.0949 -1315.8269 0 141900 -1315.8419 -1315.8419 -150.89375 -229.00443 -663.88866 440.21185 -1315.8419 0 142000 -1315.8424 -1315.8424 50.741316 -17.58201 51.384423 118.42153 -1315.8424 0 142100 -1315.8425 -1315.8425 -5.7024633 -5.6908643 3.7437451 -15.160271 -1315.8425 0 142200 -1315.8425 -1315.8425 10.397225 8.2527916 12.389614 10.54927 -1315.8425 0 142300 -1315.8425 -1315.8425 0.78363104 2.0771973 -0.89764544 1.1713412 -1315.8425 0 142388 -1315.8425 -1315.8425 -0.064258736 -0.058197797 0.1176444 -0.25222281 -1315.8425 0 Loop time of 2.47825 on 1 procs for 596 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.79511592 -1315.84245459 -1315.84245459 Force two-norm initial, final = 9.52025 0.000290542 Force max component initial, final = 9.15886 0.000256439 Final line search alpha, max atom move = 1 0.000256439 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5707 | 1.5707 | 1.5707 | 0.0 | 63.38 Neigh | 0.6546 | 0.6546 | 0.6546 | 0.0 | 26.41 Comm | 0.08091 | 0.08091 | 0.08091 | 0.0 | 3.26 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.03 Other | | 0.1711 | | | 6.90 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: 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 = 300 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 : 142388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142388 -1316.4663 -1316.4663 -3279.303 524.80891 23.246068 -10385.964 -1316.4663 0 142400 -1316.5178 -1316.5178 505.92489 98.617867 766.51698 652.63983 -1316.5178 0 142500 -1316.5309 -1316.5309 30.485343 15.353134 121.96918 -45.866284 -1316.5309 0 142600 -1316.5312 -1316.5312 -14.105815 -23.296958 -12.969922 -6.0505662 -1316.5312 0 142700 -1316.5312 -1316.5312 -3.5664421 -3.9817819 -1.3901315 -5.3274128 -1316.5312 0 142800 -1316.5312 -1316.5312 0.30924488 -0.35525165 1.2477401 0.035246182 -1316.5312 0 142900 -1316.5312 -1316.5312 2.7745073 2.1985479 2.0590763 4.0658975 -1316.5312 0 143000 -1316.5312 -1316.5312 -0.0034610546 0.14540288 -0.30938406 0.15359802 -1316.5312 0 143100 -1316.5312 -1316.5312 0.011300834 0.088189764 0.032203856 -0.086491119 -1316.5312 0 143200 -1316.5312 -1316.5312 0.0098754904 0.0016636848 0.0061812982 0.021781488 -1316.5312 0 143300 -1316.5312 -1316.5312 8.9909106e-05 4.2818768e-05 -0.00031530278 0.00054221133 -1316.5312 0 143400 -1316.5312 -1316.5312 3.0694623e-06 4.4235027e-06 6.6240497e-06 -1.8391656e-06 -1316.5312 0 143500 -1316.5312 -1316.5312 2.4390765e-07 7.3489406e-07 1.090927e-07 -1.1226383e-07 -1316.5312 0 143592 -1316.5312 -1316.5312 -4.5813176e-08 -9.6501892e-08 -6.9267367e-09 -3.4010899e-08 -1316.5312 0 Loop time of 3.92563 on 1 procs for 1204 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.4663063 -1316.53118281 -1316.53118281 Force two-norm initial, final = 10.9778 1.05932e-10 Force max component initial, final = 10.5552 9.80221e-11 Final line search alpha, max atom move = 1 9.80221e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.01 | 3.01 | 3.01 | 0.0 | 76.68 Neigh | 0.37238 | 0.37238 | 0.37238 | 0.0 | 9.49 Comm | 0.16327 | 0.16327 | 0.16327 | 0.0 | 4.16 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.04 Other | | 0.3782 | | | 9.63 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: 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 = 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 : 143592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143592 -1317.2522 -1317.2522 -3752.3892 394.46573 53.127856 -11704.761 -1317.2522 0 143600 -1317.309 -1317.309 -438.06494 -282.26356 529.92204 -1561.8533 -1317.309 0 143700 -1317.3367 -1317.3367 -277.22514 -278.2424 -174.50069 -378.93233 -1317.3367 0 143800 -1317.3369 -1317.3369 -12.444537 -10.56808 -1.4675156 -25.298017 -1317.3369 0 143900 -1317.3369 -1317.3369 -25.840227 -55.093344 -34.131595 11.704257 -1317.3369 0 144000 -1317.3369 -1317.3369 -3.4389019 -2.8028552 -3.2484023 -4.2654481 -1317.3369 0 144100 -1317.3369 -1317.3369 -0.00096801382 0.00093641336 -0.0053861716 0.0015457168 -1317.3369 0 144200 -1317.3369 -1317.3369 -5.3882526e-06 0.00010088005 -5.1409668e-05 -6.5635139e-05 -1317.3369 0 144300 -1317.3369 -1317.3369 -3.4766652e-07 1.579355e-07 1.8010417e-06 -3.0019768e-06 -1317.3369 0 144400 -1317.3369 -1317.3369 -1.2770361e-07 -3.9708836e-07 -8.6823285e-08 1.0080082e-07 -1317.3369 0 144441 -1317.3369 -1317.3369 1.7964475e-08 9.7957221e-08 -2.3229198e-08 -2.0834597e-08 -1317.3369 0 Loop time of 2.81971 on 1 procs for 849 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.25217481 -1317.33688365 -1317.33688365 Force two-norm initial, final = 12.3697 1.13896e-10 Force max component initial, final = 11.8898 9.9445e-11 Final line search alpha, max atom move = 1 9.9445e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0264 | 2.0264 | 2.0264 | 0.0 | 71.87 Neigh | 0.46945 | 0.46945 | 0.46945 | 0.0 | 16.65 Comm | 0.083534 | 0.083534 | 0.083534 | 0.0 | 2.96 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.03 Other | | 0.2391 | | | 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: 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 = 200 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 : 144441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144441 -1318.1519 -1318.1519 -4264.673 110.93573 41.79671 -12946.751 -1318.1519 0 144500 -1318.2527 -1318.2527 -314.98456 -450.1033 -477.19548 -17.65491 -1318.2527 0 144600 -1318.2566 -1318.2566 -80.525556 30.888261 -135.74835 -136.71658 -1318.2566 0 144700 -1318.2567 -1318.2567 -3.1270582 -20.889123 -10.274148 21.782096 -1318.2567 0 144800 -1318.2567 -1318.2567 -7.0759936 -16.192356 -6.1596134 1.1239889 -1318.2567 0 144900 -1318.2567 -1318.2567 0.3545098 0.10809455 0.37269394 0.5827409 -1318.2567 0 145000 -1318.2567 -1318.2567 0.332618 0.38103279 0.20132145 0.41549975 -1318.2567 0 145014 -1318.2567 -1318.2567 0.11237952 0.10776607 0.10255458 0.12681791 -1318.2567 0 Loop time of 2.08431 on 1 procs for 573 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.15185155 -1318.25668307 -1318.25668307 Force two-norm initial, final = 13.6768 0.000293985 Force max component initial, final = 13.1444 0.000128758 Final line search alpha, max atom move = 1 0.000128758 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4073 | 1.4073 | 1.4073 | 0.0 | 67.52 Neigh | 0.46664 | 0.46664 | 0.46664 | 0.0 | 22.39 Comm | 0.099001 | 0.099001 | 0.099001 | 0.0 | 4.75 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.03 Other | | 0.1106 | | | 5.31 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: 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 = 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 : 145014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145014 -1319.1516 -1319.1516 -4597.8691 -194.17618 187.03799 -13786.469 -1319.1516 0 145100 -1319.2715 -1319.2715 91.652988 190.48799 28.29328 56.177693 -1319.2715 0 145200 -1319.2736 -1319.2736 -36.706934 18.213809 -67.081117 -61.253496 -1319.2736 0 145300 -1319.2736 -1319.2736 55.816049 89.1224 56.347706 21.978042 -1319.2736 0 145400 -1319.2736 -1319.2736 1.2496142 1.0207809 1.0394242 1.6886376 -1319.2736 0 145500 -1319.2736 -1319.2736 3.2977593 13.642645 -8.2462371 4.4968697 -1319.2736 0 145600 -1319.2736 -1319.2736 0.83752569 1.0936048 0.69298399 0.72598828 -1319.2736 0 145700 -1319.2736 -1319.2736 -0.00038427933 -0.024444301 0.062349795 -0.039058332 -1319.2736 0 145800 -1319.2736 -1319.2736 5.4702241e-05 0.0016761059 -0.0045995751 0.0030875759 -1319.2736 0 145857 -1319.2736 -1319.2736 -6.463212e-05 -2.1135833e-05 2.0248105e-05 -0.00019300863 -1319.2736 0 Loop time of 2.8691 on 1 procs for 843 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.15164378 -1319.27359154 -1319.27359154 Force two-norm initial, final = 14.5757 4.00668e-07 Force max component initial, final = 13.9887 1.95851e-07 Final line search alpha, max atom move = 1 1.95851e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0372 | 2.0372 | 2.0372 | 0.0 | 71.01 Neigh | 0.42265 | 0.42265 | 0.42265 | 0.0 | 14.73 Comm | 0.10126 | 0.10126 | 0.10126 | 0.0 | 3.53 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.04 Other | | 0.3068 | | | 10.69 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: 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 : 145857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145857 -1320.2205 -1320.2205 -4850.3432 -701.00597 356.42947 -14206.453 -1320.2205 0 145900 -1320.3448 -1320.3448 -298.02369 89.697706 -821.7356 -162.03318 -1320.3448 0 146000 -1320.3517 -1320.3517 -196.43013 -150.5245 -113.66851 -325.09737 -1320.3517 0 146100 -1320.3518 -1320.3518 5.7233624 63.173069 -1.3973015 -44.60568 -1320.3518 0 146200 -1320.3518 -1320.3518 -3.7849153 26.565278 -10.870299 -27.049724 -1320.3518 0 146300 -1320.3518 -1320.3518 0.3859549 -2.4441331 1.3788365 2.2231614 -1320.3518 0 146400 -1320.3518 -1320.3518 0.17397592 0.041708599 1.0186986 -0.53847946 -1320.3518 0 146500 -1320.3518 -1320.3518 0.22886204 0.79944687 0.22794379 -0.34080455 -1320.3518 0 146600 -1320.3518 -1320.3518 0.018433181 0.044497449 -0.062749842 0.073551935 -1320.3518 0 146700 -1320.3518 -1320.3518 0.00048215505 0.0011774188 0.0007651469 -0.00049610053 -1320.3518 0 146800 -1320.3518 -1320.3518 9.7993786e-06 5.3707207e-06 1.4927582e-05 9.0998327e-06 -1320.3518 0 146892 -1320.3518 -1320.3518 9.9221519e-08 6.6267692e-08 3.0485484e-07 -7.345797e-08 -1320.3518 0 Loop time of 3.44557 on 1 procs for 1035 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.22049881 -1320.35183888 -1320.35183888 Force two-norm initial, final = 15.0426 5.45397e-10 Force max component initial, final = 14.406 3.08957e-10 Final line search alpha, max atom move = 1 3.08957e-10 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5878 | 2.5878 | 2.5878 | 0.0 | 75.10 Neigh | 0.4958 | 0.4958 | 0.4958 | 0.0 | 14.39 Comm | 0.091074 | 0.091074 | 0.091074 | 0.0 | 2.64 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.04 Other | | 0.2695 | | | 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: 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 = 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 : 146892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146892 -1321.2963 -1321.2963 -4724.5092 -1276.5443 741.83981 -13638.823 -1321.2963 0 146900 -1321.3865 -1321.3865 3060.5698 11717.131 -1251.7186 -1283.7032 -1321.3865 0 147000 -1321.4198 -1321.4198 -44.070841 -42.796606 -30.402868 -59.013049 -1321.4198 0 147100 -1321.4204 -1321.4204 4.5428991 3.523642 -5.4506225 15.555678 -1321.4204 0 147200 -1321.4204 -1321.4204 -1.4850896 7.068636 -12.96131 1.4374048 -1321.4204 0 147300 -1321.4204 -1321.4204 -0.24622034 -0.39562733 0.081827083 -0.42486077 -1321.4204 0 147400 -1321.4204 -1321.4204 -0.081296397 -0.49184462 0.025261257 0.22269417 -1321.4204 0 147500 -1321.4204 -1321.4204 -0.027349723 0.020128937 -0.18414524 0.081967137 -1321.4204 0 147513 -1321.4204 -1321.4204 -0.015192229 0.1131391 -0.14551609 -0.013199699 -1321.4204 0 Loop time of 1.65098 on 1 procs for 621 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.29629292 -1321.42039962 -1321.42039962 Force two-norm initial, final = 14.5172 0.000205389 Force max component initial, final = 13.8218 0.000147383 Final line search alpha, max atom move = 1 0.000147383 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1286 | 1.1286 | 1.1286 | 0.0 | 68.36 Neigh | 0.32541 | 0.32541 | 0.32541 | 0.0 | 19.71 Comm | 0.067291 | 0.067291 | 0.067291 | 0.0 | 4.08 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.05 Other | | 0.1287 | | | 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: 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 = 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 : 147513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147513 -1322.2768 -1322.2768 -4310.7034 -2015.8186 1209.1011 -12125.393 -1322.2768 0 147600 -1322.3736 -1322.3736 25.366355 0.22901174 73.502298 2.3677543 -1322.3736 0 147700 -1322.3741 -1322.3741 80.895257 54.762253 15.866474 172.05704 -1322.3741 0 147800 -1322.3741 -1322.3741 5.4769178 8.1768928 5.886875 2.3669856 -1322.3741 0 147900 -1322.3741 -1322.3741 1.9135512 0.60460432 3.762401 1.3736482 -1322.3741 0 148000 -1322.3741 -1322.3741 -0.2852257 -0.64609715 -1.3311044 1.1215244 -1322.3741 0 148100 -1322.3741 -1322.3741 0.0054146565 0.0082918399 0.0024709553 0.0054811743 -1322.3741 0 148200 -1322.3741 -1322.3741 6.8967032e-05 -0.00023320627 -9.603061e-05 0.00053613798 -1322.3741 0 148300 -1322.3741 -1322.3741 -2.1608177e-07 -2.8139635e-07 -4.7322641e-07 1.0637744e-07 -1322.3741 0 148358 -1322.3741 -1322.3741 5.3889464e-08 3.8412669e-08 6.0901259e-08 6.2354465e-08 -1322.3741 0 Loop time of 2.93131 on 1 procs for 845 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 = -1322.27681976 -1322.37410503 -1322.37410503 Force two-norm initial, final = 13.0557 1.18946e-10 Force max component initial, final = 12.281 6.31618e-11 Final line search alpha, max atom move = 1 6.31618e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0211 | 2.0211 | 2.0211 | 0.0 | 68.95 Neigh | 0.53367 | 0.53367 | 0.53367 | 0.0 | 18.21 Comm | 0.12734 | 0.12734 | 0.12734 | 0.0 | 4.34 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.03 Other | | 0.248 | | | 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: 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 = 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 : 148358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148358 -1323.0319 -1323.0319 -3261.6018 -2708.6788 1904.9938 -8981.1204 -1323.0319 0 148400 -1323.0825 -1323.0825 53.975863 -99.363854 395.62029 -134.32885 -1323.0825 0 148500 -1323.0857 -1323.0857 -0.55764381 2.8443625 2.2883375 -6.8056315 -1323.0857 0 148600 -1323.0857 -1323.0857 17.154357 33.509906 8.4064416 9.5467237 -1323.0857 0 148700 -1323.0857 -1323.0857 -1.3066383 0.090066695 -1.6917825 -2.318199 -1323.0857 0 148800 -1323.0857 -1323.0857 -0.16848475 1.371194 -2.2168905 0.3402422 -1323.0857 0 148900 -1323.0857 -1323.0857 0.083354802 0.7145216 0.16488654 -0.62934374 -1323.0857 0 149000 -1323.0857 -1323.0857 0.71643703 0.0032432161 1.2831431 0.86292476 -1323.0857 0 149100 -1323.0857 -1323.0857 0.2283872 0.8054836 -0.050490597 -0.069831409 -1323.0857 0 149200 -1323.0857 -1323.0857 -0.15338756 -0.17847682 -0.23945825 -0.042227619 -1323.0857 0 149256 -1323.0857 -1323.0857 -0.048651037 -0.14169905 0.15303501 -0.15728908 -1323.0857 0 Loop time of 3.04546 on 1 procs for 898 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.03185226 -1323.0857193 -1323.0857193 Force two-norm initial, final = 10.0949 0.000294491 Force max component initial, final = 9.09183 0.000159244 Final line search alpha, max atom move = 1 0.000159244 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3403 | 2.3403 | 2.3403 | 0.0 | 76.85 Neigh | 0.32036 | 0.32036 | 0.32036 | 0.0 | 10.52 Comm | 0.15055 | 0.15055 | 0.15055 | 0.0 | 4.94 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.04 Other | | 0.2329 | | | 7.65 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: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 180 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 : 149256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149256 -1323.4433 -1323.4433 -1889.3173 -3338.0254 2551.2173 -4881.1437 -1323.4433 0 149300 -1323.4578 -1323.4578 -225.40519 -174.54262 -9.9251893 -491.74776 -1323.4578 0 149400 -1323.4587 -1323.4587 -26.7452 -5.0200421 -27.370126 -47.845433 -1323.4587 0 149500 -1323.4587 -1323.4587 -10.207912 -6.1343574 -9.6680511 -14.821326 -1323.4587 0 149600 -1323.4587 -1323.4587 0.084282758 0.85290982 0.47413101 -1.0741926 -1323.4587 0 149700 -1323.4587 -1323.4587 -0.2665267 -0.16600038 -0.48835209 -0.14522763 -1323.4587 0 149800 -1323.4587 -1323.4587 -0.069880144 0.10084265 0.085984215 -0.3964673 -1323.4587 0 149900 -1323.4587 -1323.4587 0.14068974 0.10833117 0.14472032 0.16901773 -1323.4587 0 149922 -1323.4587 -1323.4587 -0.02439873 -0.14182666 0.0037041457 0.064926329 -1323.4587 0 Loop time of 2.34724 on 1 procs for 666 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.4433088 -1323.458695 -1323.458695 Force two-norm initial, final = 6.69191 0.000188746 Force max component initial, final = 4.93956 0.000143522 Final line search alpha, max atom move = 1 0.000143522 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6538 | 1.6538 | 1.6538 | 0.0 | 70.46 Neigh | 0.3287 | 0.3287 | 0.3287 | 0.0 | 14.00 Comm | 0.11958 | 0.11958 | 0.11958 | 0.0 | 5.09 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.016992 | 0.016992 | 0.016992 | 0.0 | 0.72 Other | | 0.228 | | | 9.72 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: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 149922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149922 -1323.4764 -1323.4764 -110.87066 -3367.3252 3221.6405 -186.92729 -1323.4764 0 150000 -1323.4772 -1323.4772 1.1134369 0.98741104 1.745457 0.6074427 -1323.4772 0 150100 -1323.4772 -1323.4772 -0.090699284 0.14434245 -0.2869573 -0.129483 -1323.4772 0 150200 -1323.4772 -1323.4772 -0.17997825 0.16962907 -0.50225016 -0.20731367 -1323.4772 0 150300 -1323.4772 -1323.4772 0.00095633681 0.030438871 -0.0016812457 -0.025888615 -1323.4772 0 150400 -1323.4772 -1323.4772 6.4914691e-07 -5.0931764e-06 -1.1628644e-05 1.8669261e-05 -1323.4772 0 150461 -1323.4772 -1323.4772 -6.7632852e-07 -1.0572239e-06 -1.0256149e-06 5.3853271e-08 -1323.4772 0 Loop time of 1.67299 on 1 procs for 539 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.47638842 -1323.47722215 -1323.47722215 Force two-norm initial, final = 4.7193 2.31743e-09 Force max component initial, final = 3.40698 1.06993e-09 Final line search alpha, max atom move = 1 1.06993e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3311 | 1.3311 | 1.3311 | 0.0 | 79.56 Neigh | 0.08368 | 0.08368 | 0.08368 | 0.0 | 5.00 Comm | 0.083623 | 0.083623 | 0.083623 | 0.0 | 5.00 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.04 Other | | 0.1738 | | | 10.39 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: 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 = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150461 -1323.1308 -1323.1308 1789.0441 362.35746 350.54717 4654.2277 -1323.1308 0 150500 -1323.1427 -1323.1427 78.65305 -516.04993 -29.214035 781.22312 -1323.1427 0 150600 -1323.1433 -1323.1433 0.84621858 -15.47906 -4.6369271 22.654643 -1323.1433 0 150700 -1323.1433 -1323.1433 11.911632 7.5041141 1.3570851 26.873696 -1323.1433 0 150800 -1323.1433 -1323.1433 -2.3504394 -4.5402679 -3.1057601 0.59470974 -1323.1433 0 150900 -1323.1433 -1323.1433 -0.22323785 0.28954694 -2.0523337 1.0930733 -1323.1433 0 151000 -1323.1433 -1323.1433 0.0031389469 -0.013857737 0.014141159 0.0091334183 -1323.1433 0 151100 -1323.1433 -1323.1433 0.00069316909 0.0011395727 -0.00014009918 0.0010800337 -1323.1433 0 151200 -1323.1433 -1323.1433 -1.5403723e-05 -1.6803786e-05 -3.9515511e-05 1.0108128e-05 -1323.1433 0 151232 -1323.1433 -1323.1433 -2.554832e-08 -6.0589122e-08 4.1414453e-08 -5.7470292e-08 -1323.1433 0 Loop time of 2.60691 on 1 procs for 771 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.13079425 -1323.14328471 -1323.14328471 Force two-norm initial, final = 4.95838 3.2394e-10 Force max component initial, final = 4.70899 7.99433e-11 Final line search alpha, max atom move = 1 7.99433e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9224 | 1.9224 | 1.9224 | 0.0 | 73.74 Neigh | 0.37756 | 0.37756 | 0.37756 | 0.0 | 14.48 Comm | 0.094768 | 0.094768 | 0.094768 | 0.0 | 3.64 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.03 Other | | 0.211 | | | 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: 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 = 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 : 151232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151232 -1322.8023 -1322.8023 1650.0873 -2908.2025 3263.6234 4594.8409 -1322.8023 0 151300 -1322.8149 -1322.8149 -80.11984 -160.07726 -159.60916 79.326899 -1322.8149 0 151400 -1322.8153 -1322.8153 -9.9375369 -15.758044 -6.9182636 -7.1363028 -1322.8153 0 151500 -1322.8153 -1322.8153 1.8667336 -15.192152 7.2909635 13.501389 -1322.8153 0 151600 -1322.8153 -1322.8153 -5.7963306 -1.4742795 -10.331816 -5.582896 -1322.8153 0 151700 -1322.8153 -1322.8153 0.28072997 -1.278635 3.4904603 -1.3696354 -1322.8153 0 151800 -1322.8153 -1322.8153 -0.66536611 -0.24711745 -0.98182231 -0.76715856 -1322.8153 0 151863 -1322.8153 -1322.8153 -0.19508645 -0.4710201 -0.27779516 0.1635559 -1322.8153 0 Loop time of 2.20746 on 1 procs for 631 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.80227421 -1322.81528644 -1322.81528644 Force two-norm initial, final = 6.58406 0.000664983 Force max component initial, final = 4.64968 0.000476832 Final line search alpha, max atom move = 1 0.000476832 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5661 | 1.5661 | 1.5661 | 0.0 | 70.94 Neigh | 0.35301 | 0.35301 | 0.35301 | 0.0 | 15.99 Comm | 0.092115 | 0.092115 | 0.092115 | 0.0 | 4.17 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.016318 | 0.016318 | 0.016318 | 0.0 | 0.74 Other | | 0.1798 | | | 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: 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 = 198 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 : 151863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151863 -1322.3247 -1322.3247 2387.2833 -2575.8851 3127.8177 6609.9172 -1322.3247 0 151900 -1322.3481 -1322.3481 -1084.6206 -2379.0383 -791.55941 -83.264234 -1322.3481 0 152000 -1322.35 -1322.35 -62.333091 -31.539589 -50.257045 -105.20264 -1322.35 0 152100 -1322.35 -1322.35 -4.8822772 -1.0214032 -9.0487008 -4.5767275 -1322.35 0 152200 -1322.35 -1322.35 -3.6325446 -2.3455743 -0.81797093 -7.7340887 -1322.35 0 152300 -1322.35 -1322.35 0.1375318 0.2552899 0.10373815 0.05356735 -1322.35 0 152340 -1322.35 -1322.35 -0.11390532 -0.31083007 -0.075343749 0.044457851 -1322.35 0 Loop time of 1.79489 on 1 procs for 477 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.32471375 -1322.35004567 -1322.35004567 Force two-norm initial, final = 8.1242 0.000328226 Force max component initial, final = 6.68988 0.000314726 Final line search alpha, max atom move = 1 0.000314726 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1797 | 1.1797 | 1.1797 | 0.0 | 65.72 Neigh | 0.4324 | 0.4324 | 0.4324 | 0.0 | 24.09 Comm | 0.036403 | 0.036403 | 0.036403 | 0.0 | 2.03 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.03 Other | | 0.1457 | | | 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: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 152340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152340 -1321.82 -1321.82 2651.5778 -2133.9249 2840.0687 7248.5896 -1321.82 0 152400 -1321.8481 -1321.8481 -368.52933 -88.250828 -511.69671 -505.64046 -1321.8481 0 152500 -1321.8494 -1321.8494 8.2567073 12.256781 13.052832 -0.53949097 -1321.8494 0 152600 -1321.8494 -1321.8494 14.363602 27.831868 10.085616 5.1733211 -1321.8494 0 152700 -1321.8494 -1321.8494 -0.32943244 -0.50971312 -0.4301897 -0.048394491 -1321.8494 0 152800 -1321.8494 -1321.8494 -0.04650121 -0.251594 0.31322609 -0.20113573 -1321.8494 0 152900 -1321.8494 -1321.8494 -0.002299249 -0.0056549674 -0.0037452449 0.0025024654 -1321.8494 0 153000 -1321.8494 -1321.8494 -0.00021661326 -0.0021644796 -0.00043340847 0.0019480483 -1321.8494 0 153100 -1321.8494 -1321.8494 -4.5893616e-07 1.2748549e-05 -1.2066416e-06 -1.2918716e-05 -1321.8494 0 153160 -1321.8494 -1321.8494 4.9661886e-08 -5.2466228e-07 7.2052322e-08 6.0159561e-07 -1321.8494 0 Loop time of 2.68791 on 1 procs for 820 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.82000445 -1321.84937895 -1321.84937895 Force two-norm initial, final = 8.48417 8.25421e-10 Force max component initial, final = 7.33798 6.08982e-10 Final line search alpha, max atom move = 1 6.08982e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0684 | 2.0684 | 2.0684 | 0.0 | 76.95 Neigh | 0.24462 | 0.24462 | 0.24462 | 0.0 | 9.10 Comm | 0.067528 | 0.067528 | 0.067528 | 0.0 | 2.51 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.017101 | 0.017101 | 0.017101 | 0.0 | 0.64 Other | | 0.2901 | | | 10.79 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: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 153160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153160 -1321.3566 -1321.3566 2451.6367 -1777.798 2364.1939 6768.5141 -1321.3566 0 153200 -1321.3808 -1321.3808 642.03485 1235.0054 1060.9413 -369.84218 -1321.3808 0 153300 -1321.3821 -1321.3821 40.777248 84.365924 -28.857307 66.823126 -1321.3821 0 153400 -1321.3821 -1321.3821 -5.0896081 -1.7836813 -5.330659 -8.1544839 -1321.3821 0 153500 -1321.3821 -1321.3821 -4.3132642 0.24546768 -0.88121908 -12.304041 -1321.3821 0 153600 -1321.3821 -1321.3821 0.18798115 -0.59524585 1.1375312 0.021658101 -1321.3821 0 153700 -1321.3821 -1321.3821 0.40929838 0.0074888718 0.63718044 0.58322582 -1321.3821 0 153800 -1321.3821 -1321.3821 0.014301702 0.37863702 -0.1983331 -0.13739881 -1321.3821 0 153900 -1321.3821 -1321.3821 0.060955811 -0.032617264 0.055190811 0.16029389 -1321.3821 0 154000 -1321.3821 -1321.3821 -0.00019617757 -0.00047945896 -0.0011151482 0.0010060745 -1321.3821 0 154011 -1321.3821 -1321.3821 -0.00050109318 0.00032443666 0.00059069646 -0.0024184126 -1321.3821 0 Loop time of 2.9505 on 1 procs for 851 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.35660017 -1321.38209717 -1321.38209717 Force two-norm initial, final = 7.77583 2.64342e-06 Force max component initial, final = 6.85379 2.44877e-06 Final line search alpha, max atom move = 1 2.44877e-06 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1586 | 2.1586 | 2.1586 | 0.0 | 73.16 Neigh | 0.37446 | 0.37446 | 0.37446 | 0.0 | 12.69 Comm | 0.1678 | 0.1678 | 0.1678 | 0.0 | 5.69 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.04 Other | | 0.2484 | | | 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: 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 = 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 : 154011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154011 -1320.9715 -1320.9715 2093.5461 -1308.1112 1885.0572 5703.6924 -1320.9715 0 154100 -1320.9895 -1320.9895 -32.76588 -18.715456 -49.986153 -29.59603 -1320.9895 0 154200 -1320.9897 -1320.9897 20.973841 30.775306 -2.1011611 34.247379 -1320.9897 0 154300 -1320.9897 -1320.9897 -0.58127539 1.5378141 -5.28106 1.9994197 -1320.9897 0 154400 -1320.9897 -1320.9897 3.8326838 6.4475451 2.5514299 2.4990764 -1320.9897 0 154500 -1320.9897 -1320.9897 0.31306571 0.66851111 0.14832008 0.12236594 -1320.9897 0 154600 -1320.9897 -1320.9897 0.01557546 0.011563824 0.023871876 0.01129068 -1320.9897 0 154686 -1320.9897 -1320.9897 0.00057800808 0.0039312369 -0.0025691836 0.0003719709 -1320.9897 0 Loop time of 2.39592 on 1 procs for 675 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.97150206 -1320.98972123 -1320.98972123 Force two-norm initial, final = 6.47617 4.90175e-06 Force max component initial, final = 5.77698 3.9829e-06 Final line search alpha, max atom move = 1 3.9829e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.611 | 1.611 | 1.611 | 0.0 | 67.24 Neigh | 0.4718 | 0.4718 | 0.4718 | 0.0 | 19.69 Comm | 0.091096 | 0.091096 | 0.091096 | 0.0 | 3.80 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.03 Other | | 0.2211 | | | 9.23 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: 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 = 211 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 : 154686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154686 -1320.6852 -1320.6852 1553.5885 -939.47395 1318.2762 4281.9631 -1320.6852 0 154700 -1320.6934 -1320.6934 -95.514364 161.693 -164.78203 -283.45406 -1320.6934 0 154800 -1320.6953 -1320.6953 -130.77635 -42.967775 -53.210602 -296.15068 -1320.6953 0 154900 -1320.6954 -1320.6954 13.954486 5.8950883 22.049683 13.918686 -1320.6954 0 155000 -1320.6954 -1320.6954 0.82758304 1.2949509 0.34496684 0.84283138 -1320.6954 0 155100 -1320.6954 -1320.6954 0.0041473528 -0.024063761 -0.38640537 0.42291119 -1320.6954 0 155200 -1320.6954 -1320.6954 0.028160543 0.049235786 0.01652485 0.018720993 -1320.6954 0 155300 -1320.6954 -1320.6954 -0.0004278676 -0.00041474516 -0.00036057734 -0.0005082803 -1320.6954 0 155383 -1320.6954 -1320.6954 1.3691701e-05 -9.1986568e-05 -3.0809283e-05 0.00016387095 -1320.6954 0 Loop time of 2.25537 on 1 procs for 697 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.6851977 -1320.69540536 -1320.69540536 Force two-norm initial, final = 4.8231 1.96207e-07 Force max component initial, final = 4.33793 1.66009e-07 Final line search alpha, max atom move = 1 1.66009e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.719 | 1.719 | 1.719 | 0.0 | 76.22 Neigh | 0.25416 | 0.25416 | 0.25416 | 0.0 | 11.27 Comm | 0.042954 | 0.042954 | 0.042954 | 0.0 | 1.90 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.04 Other | | 0.2382 | | | 10.56 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: 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 = 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 : 155383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155383 -1320.5067 -1320.5067 953.91722 -599.77807 790.8362 2670.6935 -1320.5067 0 155400 -1320.5101 -1320.5101 -286.80613 -619.67682 170.3369 -411.07846 -1320.5101 0 155500 -1320.5107 -1320.5107 -6.3785561 -11.652278 -5.6893069 -1.7940833 -1320.5107 0 155600 -1320.5107 -1320.5107 0.483822 0.29552519 0.42525816 0.73068264 -1320.5107 0 155700 -1320.5107 -1320.5107 -0.30199575 -0.7760359 0.005052853 -0.1350042 -1320.5107 0 155783 -1320.5107 -1320.5107 0.21324251 0.6143128 0.12651566 -0.10110092 -1320.5107 0 Loop time of 1.48738 on 1 procs for 400 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.50669356 -1320.51072011 -1320.51072011 Force two-norm initial, final = 3.00256 0.000667428 Force max component initial, final = 2.70604 0.000622523 Final line search alpha, max atom move = 1 0.000622523 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0104 | 1.0104 | 1.0104 | 0.0 | 67.93 Neigh | 0.33198 | 0.33198 | 0.33198 | 0.0 | 22.32 Comm | 0.03024 | 0.03024 | 0.03024 | 0.0 | 2.03 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.03 Other | | 0.1141 | | | 7.67 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: 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 = 149 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 : 155783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155783 -1320.4406 -1320.4406 364.8887 -214.89821 298.35183 1011.2125 -1320.4406 0 155800 -1320.4411 -1320.4411 -126.38991 -172.40272 8.8273475 -215.59435 -1320.4411 0 155900 -1320.4411 -1320.4411 -2.7518301 0.1647623 -5.5230635 -2.8971892 -1320.4411 0 156000 -1320.4412 -1320.4412 2.1320633 3.5458987 2.1390735 0.71121773 -1320.4412 0 156100 -1320.4412 -1320.4412 0.041920195 -0.0088461392 0.22698413 -0.092377404 -1320.4412 0 156200 -1320.4412 -1320.4412 0.088103165 0.095969296 0.12590952 0.042430681 -1320.4412 0 156300 -1320.4412 -1320.4412 5.2066282e-05 -4.3427076e-05 0.00022836767 -2.8741744e-05 -1320.4412 0 156400 -1320.4412 -1320.4412 2.8650277e-05 6.4305858e-05 -9.4777233e-06 3.1122697e-05 -1320.4412 0 156424 -1320.4412 -1320.4412 4.663394e-06 6.2848332e-06 4.2602518e-06 3.4450971e-06 -1320.4412 0 Loop time of 2.11355 on 1 procs for 641 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.44056294 -1320.44115169 -1320.44115169 Force two-norm initial, final = 1.13447 8.70069e-09 Force max component initial, final = 1.0247 6.36897e-09 Final line search alpha, max atom move = 1 6.36897e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6659 | 1.6659 | 1.6659 | 0.0 | 78.82 Neigh | 0.21567 | 0.21567 | 0.21567 | 0.0 | 10.20 Comm | 0.06757 | 0.06757 | 0.06757 | 0.0 | 3.20 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.04 Other | | 0.1634 | | | 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: 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 = 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 : 156424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156424 -1320.4877 -1320.4877 -178.2493 155.32373 -104.51065 -585.56097 -1320.4877 0 156500 -1320.4879 -1320.4879 2.9555238 -0.37531403 6.0682447 3.1736409 -1320.4879 0 156600 -1320.4879 -1320.4879 -0.19700658 -0.32769138 -0.39690889 0.13358053 -1320.4879 0 156700 -1320.4879 -1320.4879 0.61693803 0.92967528 1.0057666 -0.084627794 -1320.4879 0 156800 -1320.4879 -1320.4879 0.0053646954 -0.061004772 0.19238686 -0.11528801 -1320.4879 0 156900 -1320.4879 -1320.4879 3.7828458e-05 -5.938133e-05 0.00012977525 4.3091457e-05 -1320.4879 0 157000 -1320.4879 -1320.4879 5.4628212e-08 6.6646233e-08 2.6116058e-07 -1.6392218e-07 -1320.4879 0 157082 -1320.4879 -1320.4879 1.7351043e-08 2.2506788e-08 -2.3884881e-08 5.3431221e-08 -1320.4879 0 Loop time of 2.05276 on 1 procs for 658 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.48766729 -1320.48788586 -1320.48788586 Force two-norm initial, final = 0.651906 6.73735e-11 Force max component initial, final = 0.593395 5.41464e-11 Final line search alpha, max atom move = 1 5.41464e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6538 | 1.6538 | 1.6538 | 0.0 | 80.56 Neigh | 0.094113 | 0.094113 | 0.094113 | 0.0 | 4.58 Comm | 0.09689 | 0.09689 | 0.09689 | 0.0 | 4.72 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.04 Other | | 0.207 | | | 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: 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 = 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 : 157082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157082 -1320.6476 -1320.6476 -849.10051 431.15387 -683.23795 -2295.2174 -1320.6476 0 157100 -1320.6502 -1320.6502 -143.69718 -494.51223 277.81636 -214.39569 -1320.6502 0 157200 -1320.6506 -1320.6506 -1.2422906 -57.981589 32.986094 21.268623 -1320.6506 0 157300 -1320.6506 -1320.6506 -1.493027 -0.20651374 2.5247959 -6.7973632 -1320.6506 0 157400 -1320.6506 -1320.6506 0.1640672 0.15194508 0.20390233 0.13635419 -1320.6506 0 157500 -1320.6506 -1320.6506 0.0099812967 0.016712462 -0.0024102689 0.015641697 -1320.6506 0 157600 -1320.6506 -1320.6506 -0.00015554822 0.00013030643 -0.00034576254 -0.00025118855 -1320.6506 0 157700 -1320.6506 -1320.6506 3.7899466e-07 -3.5623151e-07 2.7653602e-07 1.2166795e-06 -1320.6506 0 157800 -1320.6506 -1320.6506 4.0204518e-08 2.009076e-07 -1.0457964e-07 2.42856e-08 -1320.6506 0 157820 -1320.6506 -1320.6506 8.9352824e-08 4.4465818e-08 8.851218e-08 1.3508047e-07 -1320.6506 0 Loop time of 2.5008 on 1 procs for 738 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.64758075 -1320.65056928 -1320.65056928 Force two-norm initial, final = 2.55958 1.72057e-10 Force max component initial, final = 2.32588 1.36886e-10 Final line search alpha, max atom move = 1 1.36886e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7946 | 1.7946 | 1.7946 | 0.0 | 71.76 Neigh | 0.35508 | 0.35508 | 0.35508 | 0.0 | 14.20 Comm | 0.13417 | 0.13417 | 0.13417 | 0.0 | 5.36 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.04 Other | | 0.2158 | | | 8.63 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: 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 = 154 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157820 -1320.9163 -1320.9163 -1311.2318 894.18723 -1120.6586 -3707.2242 -1320.9163 0 157900 -1320.9245 -1320.9245 105.37142 225.90578 -2.3706785 92.579153 -1320.9245 0 158000 -1320.9246 -1320.9246 -19.605747 -36.379523 -8.9311158 -13.506602 -1320.9246 0 158100 -1320.9246 -1320.9246 2.3727359 1.5542537 -9.3446739 14.908628 -1320.9246 0 158200 -1320.9246 -1320.9246 0.26050094 0.5161383 -0.58815201 0.85351654 -1320.9246 0 158300 -1320.9246 -1320.9246 0.0028143979 0.027406817 -0.0033661013 -0.015597523 -1320.9246 0 158400 -1320.9246 -1320.9246 0.00016095646 0.0001504166 -6.7285722e-05 0.0003997385 -1320.9246 0 158500 -1320.9246 -1320.9246 -0.00020745283 -0.00025227848 -0.00018984643 -0.00018023358 -1320.9246 0 158502 -1320.9246 -1320.9246 2.657031e-06 2.5374851e-05 -3.1632233e-05 1.4228475e-05 -1320.9246 0 Loop time of 2.2927 on 1 procs for 682 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.91633294 -1320.92458121 -1320.92458121 Force two-norm initial, final = 4.18611 7.72057e-08 Force max component initial, final = 3.75639 3.20478e-08 Final line search alpha, max atom move = 1 3.20478e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6022 | 1.6022 | 1.6022 | 0.0 | 69.88 Neigh | 0.35914 | 0.35914 | 0.35914 | 0.0 | 15.66 Comm | 0.099336 | 0.099336 | 0.099336 | 0.0 | 4.33 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.04 Other | | 0.231 | | | 10.08 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: 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 = 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 : 158502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158502 -1321.2843 -1321.2843 -1842.9222 1125.115 -1594.4135 -5059.468 -1321.2843 0 158600 -1321.2996 -1321.2996 153.37251 115.75382 164.06383 180.29987 -1321.2996 0 158700 -1321.2997 -1321.2997 -0.36106346 -0.58220128 2.3008305 -2.8018196 -1321.2997 0 158800 -1321.2997 -1321.2997 3.5768957 2.2055784 7.7276634 0.79744527 -1321.2997 0 158900 -1321.2997 -1321.2997 -1.6706772 0.178886 1.4082621 -6.5991797 -1321.2997 0 159000 -1321.2997 -1321.2997 0.66517797 0.18224555 0.67831444 1.1349739 -1321.2997 0 159100 -1321.2997 -1321.2997 -0.00026103365 -0.0049666975 0.0029860024 0.0011975941 -1321.2997 0 159200 -1321.2997 -1321.2997 0.00050913439 -0.00077858109 0.0018856729 0.0004203114 -1321.2997 0 159300 -1321.2997 -1321.2997 1.1748504e-06 1.6756479e-06 -4.1145932e-06 5.9634964e-06 -1321.2997 0 159306 -1321.2997 -1321.2997 1.245209e-06 1.8520085e-06 -8.2877851e-07 2.7123971e-06 -1321.2997 0 Loop time of 2.81088 on 1 procs for 804 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.28426648 -1321.29972927 -1321.29972927 Force two-norm initial, final = 5.70819 3.59836e-09 Force max component initial, final = 5.12582 2.74805e-09 Final line search alpha, max atom move = 1 2.74805e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0031 | 2.0031 | 2.0031 | 0.0 | 71.26 Neigh | 0.42647 | 0.42647 | 0.42647 | 0.0 | 15.17 Comm | 0.10249 | 0.10249 | 0.10249 | 0.0 | 3.65 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.03 Other | | 0.2777 | | | 9.88 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: 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 = 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 : 159306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159306 -1321.7338 -1321.7338 -2170.9292 1515.0895 -2021.6183 -6006.2588 -1321.7338 0 159400 -1321.7563 -1321.7563 -31.268828 -11.147206 -40.060045 -42.599234 -1321.7563 0 159500 -1321.7564 -1321.7564 -0.49517163 3.9341138 0.51310956 -5.9327382 -1321.7564 0 159600 -1321.7564 -1321.7564 3.4026991 14.723964 -15.577169 11.061302 -1321.7564 0 159700 -1321.7565 -1321.7565 -1.1769252 -1.3563327 -2.7927971 0.6183541 -1321.7565 0 159800 -1321.7565 -1321.7565 -1.1260883 -0.53302605 -0.82606655 -2.0191722 -1321.7565 0 159900 -1321.7565 -1321.7565 -0.15602711 -0.1905546 -0.22213664 -0.055390075 -1321.7565 0 Loop time of 2.21711 on 1 procs for 594 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.73382148 -1321.75645059 -1321.75645059 Force two-norm initial, final = 6.85849 0.000350932 Force max component initial, final = 6.08378 0.000224962 Final line search alpha, max atom move = 1 0.000224962 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6124 | 1.6124 | 1.6124 | 0.0 | 72.73 Neigh | 0.36773 | 0.36773 | 0.36773 | 0.0 | 16.59 Comm | 0.095039 | 0.095039 | 0.095039 | 0.0 | 4.29 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.03 Other | | 0.1411 | | | 6.36 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: 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 = 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 : 159900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159900 -1322.2309 -1322.2309 -2404.5965 1840.3031 -2444.3373 -6609.7552 -1322.2309 0 160000 -1322.258 -1322.258 126.14158 57.002659 124.31451 197.10758 -1322.258 0 160100 -1322.2581 -1322.2581 -2.3868367 -4.1939375 -0.42114276 -2.5454298 -1322.2581 0 160200 -1322.2581 -1322.2581 -0.53332554 -5.5710427 3.3470808 0.62398534 -1322.2581 0 160300 -1322.2581 -1322.2581 -0.89893566 -1.8105863 -2.4088664 1.5226457 -1322.2581 0 160400 -1322.2581 -1322.2581 -0.04838723 0.2684407 -0.17080483 -0.24279755 -1322.2581 0 160500 -1322.2581 -1322.2581 -0.12950114 0.050502709 0.076151092 -0.51515723 -1322.2581 0 160600 -1322.2581 -1322.2581 -0.06636751 -0.17696941 -0.010096736 -0.012036383 -1322.2581 0 160700 -1322.2581 -1322.2581 -0.010749737 0.096040772 0.084409205 -0.21269919 -1322.2581 0 160800 -1322.2581 -1322.2581 -0.00084711008 -0.00094655823 -0.00065142884 -0.00094334318 -1322.2581 0 160900 -1322.2581 -1322.2581 5.9189131e-06 -3.9734578e-06 1.7743597e-05 3.9866006e-06 -1322.2581 0 161000 -1322.2581 -1322.2581 1.5965144e-06 4.4943367e-06 -1.9156983e-06 2.210905e-06 -1322.2581 0 161085 -1322.2581 -1322.2581 -1.4189582e-08 4.5325192e-08 -1.7370378e-08 -7.052356e-08 -1322.2581 0 Loop time of 3.06369 on 1 procs for 1185 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.23087762 -1322.25805619 -1322.25805619 Force two-norm initial, final = 7.65197 1.40191e-10 Force max component initial, final = 6.69344 7.14203e-11 Final line search alpha, max atom move = 1 7.14203e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3748 | 2.3748 | 2.3748 | 0.0 | 77.51 Neigh | 0.33413 | 0.33413 | 0.33413 | 0.0 | 10.91 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 3.28 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 0.04 Other | | 0.2526 | | | 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: 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 = 157 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 : 161085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161085 -1322.7167 -1322.7167 -2290.4321 2255.6281 -2792.8084 -6334.1159 -1322.7167 0 161100 -1322.7378 -1322.7378 -301.33388 147.55623 -1365.8222 314.26435 -1322.7378 0 161200 -1322.742 -1322.742 -23.108048 -15.702798 -19.002814 -34.618531 -1322.742 0 161300 -1322.7421 -1322.7421 -22.200205 10.595308 -29.441132 -47.75479 -1322.7421 0 161400 -1322.7421 -1322.7421 0.17805802 -0.4474708 5.2807747 -4.2991298 -1322.7421 0 161500 -1322.7421 -1322.7421 -1.2739926 -0.51493263 -1.8840018 -1.4230433 -1322.7421 0 161600 -1322.7421 -1322.7421 0.098571729 -0.21447991 0.27892719 0.23126791 -1322.7421 0 161700 -1322.7421 -1322.7421 0.13056541 0.077322054 0.17726019 0.13711399 -1322.7421 0 161800 -1322.7421 -1322.7421 -0.010524748 0.0018720388 0.0094216709 -0.042867953 -1322.7421 0 161830 -1322.7421 -1322.7421 -0.012882315 -0.017759764 -0.012872732 -0.00801445 -1322.7421 0 Loop time of 2.56449 on 1 procs for 745 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.71665982 -1322.74206673 -1322.74206673 Force two-norm initial, final = 7.62877 3.3905e-05 Force max component initial, final = 6.41263 1.79721e-05 Final line search alpha, max atom move = 1 1.79721e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8017 | 1.8017 | 1.8017 | 0.0 | 70.25 Neigh | 0.46379 | 0.46379 | 0.46379 | 0.0 | 18.09 Comm | 0.061409 | 0.061409 | 0.061409 | 0.0 | 2.39 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.03 Other | | 0.2366 | | | 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: 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 = 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 : 161830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161830 -1323.0982 -1323.0982 -1733.4916 2638.186 -3021.3091 -4817.3517 -1323.0982 0 161900 -1323.1134 -1323.1134 4.6476161 -23.096275 -26.131925 63.171048 -1323.1134 0 162000 -1323.1136 -1323.1136 -10.585783 -3.7829012 2.7552294 -30.729677 -1323.1136 0 162100 -1323.1136 -1323.1136 1.0497368 0.95883815 1.1761124 1.0142598 -1323.1136 0 162200 -1323.1136 -1323.1136 -5.5065576 -7.986374 -2.0566544 -6.4766443 -1323.1136 0 162300 -1323.1136 -1323.1136 0.031428551 -0.36856563 0.25360122 0.20925006 -1323.1136 0 162400 -1323.1136 -1323.1136 -0.00088095756 -0.0082468129 -0.00084819122 0.0064521315 -1323.1136 0 162481 -1323.1136 -1323.1136 7.8672594e-05 -0.00016773031 0.00061308998 -0.00020934189 -1323.1136 0 Loop time of 2.34084 on 1 procs for 651 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.09820251 -1323.11362249 -1323.11362249 Force two-norm initial, final = 6.52668 6.85468e-07 Force max component initial, final = 4.87588 6.20539e-07 Final line search alpha, max atom move = 1 6.20539e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7164 | 1.7164 | 1.7164 | 0.0 | 73.33 Neigh | 0.30421 | 0.30421 | 0.30421 | 0.0 | 13.00 Comm | 0.069504 | 0.069504 | 0.069504 | 0.0 | 2.97 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.03 Other | | 0.2497 | | | 10.67 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: 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 = 162 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162481 -1323.2528 -1323.2528 -643.23769 3005.777 -3021.1258 -1914.3643 -1323.2528 0 162500 -1323.2555 -1323.2555 -39.215791 -51.178593 -18.764274 -47.704505 -1323.2555 0 162600 -1323.2559 -1323.2559 9.1931649 6.8960026 -3.0437997 23.727292 -1323.2559 0 162700 -1323.2559 -1323.2559 -2.1460792 -7.3014355 2.5780713 -1.7148733 -1323.2559 0 162800 -1323.2559 -1323.2559 -0.71219238 0.46667215 1.259476 -3.8627253 -1323.2559 0 162900 -1323.2559 -1323.2559 -1.2580035 -0.36698796 -2.2448974 -1.1621252 -1323.2559 0 163000 -1323.2559 -1323.2559 -0.015560734 -0.010082236 -0.026267308 -0.010332656 -1323.2559 0 163026 -1323.2559 -1323.2559 -0.00034564421 0.0024121164 -0.0018766115 -0.0015724375 -1323.2559 0 Loop time of 1.45586 on 1 procs for 545 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.25284266 -1323.255864 -1323.255864 Force two-norm initial, final = 4.7673 5.20865e-06 Force max component initial, final = 3.05729 2.44024e-06 Final line search alpha, max atom move = 1 2.44024e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1738 | 1.1738 | 1.1738 | 0.0 | 80.63 Neigh | 0.13931 | 0.13931 | 0.13931 | 0.0 | 9.57 Comm | 0.050344 | 0.050344 | 0.050344 | 0.0 | 3.46 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.04 Other | | 0.09162 | | | 6.29 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 = 126 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163026 -1323.0641 -1323.0641 948.55014 3139.4725 -2771.7264 2477.9044 -1323.0641 0 163100 -1323.0682 -1323.0682 -83.911525 -0.4678152 -152.42779 -98.838971 -1323.0682 0 163200 -1323.0684 -1323.0684 -6.4156019 -20.483163 0.039826043 1.1965308 -1323.0684 0 163300 -1323.0684 -1323.0684 1.1572839 -3.4758812 2.8850822 4.0626508 -1323.0684 0 163400 -1323.0684 -1323.0684 -0.4513833 -0.23970704 -0.74772575 -0.36671709 -1323.0684 0 163500 -1323.0684 -1323.0684 -0.0030247973 -0.0021908535 -0.0025791581 -0.0043043803 -1323.0684 0 163600 -1323.0684 -1323.0684 -1.1604329e-05 -2.8962966e-05 -0.00010264361 9.6793589e-05 -1323.0684 0 163652 -1323.0684 -1323.0684 1.6249716e-05 1.4237973e-05 1.1843261e-05 2.2667914e-05 -1323.0684 0 Loop time of 1.13819 on 1 procs for 626 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 = -1323.0641041 -1323.06836321 -1323.06836321 Force two-norm initial, final = 4.9874 2.96967e-08 Force max component initial, final = 3.17685 2.29373e-08 Final line search alpha, max atom move = 1 2.29373e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81906 | 0.81906 | 0.81906 | 0.0 | 71.96 Neigh | 0.16672 | 0.16672 | 0.16672 | 0.0 | 14.65 Comm | 0.056513 | 0.056513 | 0.056513 | 0.0 | 4.97 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.06 Other | | 0.09503 | | | 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: 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 = 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 : 163652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163652 -1322.4891 -1322.4891 2856.4505 3007.261 -2243.2927 7805.3832 -1322.4891 0 163700 -1322.5221 -1322.5221 -86.787619 -132.37637 -69.060524 -58.925964 -1322.5221 0 163800 -1322.5233 -1322.5233 73.773579 63.563184 73.457378 84.300175 -1322.5233 0 163900 -1322.5233 -1322.5233 -52.481216 -45.370711 -54.45228 -57.620657 -1322.5233 0 164000 -1322.5234 -1322.5234 -2.8879915 -5.1046153 -2.7113781 -0.84798108 -1322.5234 0 164100 -1322.5234 -1322.5234 -0.36979804 -0.63275493 0.017369759 -0.49400893 -1322.5234 0 164200 -1322.5234 -1322.5234 0.48694468 -0.45930974 0.97303839 0.9471054 -1322.5234 0 164300 -1322.5234 -1322.5234 0.21124093 0.5076025 0.42697872 -0.30085842 -1322.5234 0 164400 -1322.5234 -1322.5234 0.0022546458 -0.15656675 0.33333787 -0.17000719 -1322.5234 0 164409 -1322.5234 -1322.5234 0.053205215 0.07859895 0.056759219 0.024257477 -1322.5234 0 Loop time of 1.85606 on 1 procs for 757 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.48907704 -1322.52335367 -1322.52335367 Force two-norm initial, final = 9.10331 0.00013406 Force max component initial, final = 7.89902 7.95565e-05 Final line search alpha, max atom move = 1 7.95565e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2882 | 1.2882 | 1.2882 | 0.0 | 69.40 Neigh | 0.28923 | 0.28923 | 0.28923 | 0.0 | 15.58 Comm | 0.070525 | 0.070525 | 0.070525 | 0.0 | 3.80 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.05 Other | | 0.2069 | | | 11.14 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: 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 = 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 : 164409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164409 -1321.6034 -1321.6034 4477.1819 2519.0615 -1601.8122 12514.296 -1321.6034 0 164500 -1321.6863 -1321.6863 -453.5531 -877.0886 -488.79105 5.2203459 -1321.6863 0 164600 -1321.687 -1321.687 -3.0286202 -8.1821961 0.59555146 -1.499216 -1321.687 0 164700 -1321.687 -1321.687 -3.9497482 -12.518443 0.075382722 0.59381544 -1321.687 0 164800 -1321.687 -1321.687 -0.51707264 -0.34789487 -0.54618828 -0.65713476 -1321.687 0 164900 -1321.687 -1321.687 -0.40413686 -0.92786915 -0.26887064 -0.01567078 -1321.687 0 165000 -1321.687 -1321.687 -0.035375177 0.064679053 -0.035875022 -0.13492956 -1321.687 0 165100 -1321.687 -1321.687 -0.00381171 -0.0065405507 -0.011193808 0.0062992285 -1321.687 0 165117 -1321.687 -1321.687 0.00037006334 -0.0073445088 0.0052380633 0.0032166355 -1321.687 0 Loop time of 1.54922 on 1 procs for 708 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 = -1321.60336298 -1321.68697008 -1321.68697008 Force two-norm initial, final = 13.6127 9.83753e-06 Force max component initial, final = 12.6679 7.43789e-06 Final line search alpha, max atom move = 1 7.43789e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0903 | 1.0903 | 1.0903 | 0.0 | 70.38 Neigh | 0.263 | 0.263 | 0.263 | 0.0 | 16.98 Comm | 0.050844 | 0.050844 | 0.050844 | 0.0 | 3.28 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.06 Other | | 0.144 | | | 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: 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 = 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 : 165117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165117 -1320.5534 -1320.5534 5607.7872 1830.1933 -995.37874 15988.547 -1320.5534 0 165200 -1320.6795 -1320.6795 112.46165 179.64979 112.67093 45.064241 -1320.6795 0 165300 -1320.6808 -1320.6808 -56.353636 -45.672399 -46.632647 -76.755864 -1320.6808 0 165400 -1320.6808 -1320.6808 5.9143709 1.7023076 6.1177759 9.9230293 -1320.6808 0 165500 -1320.6808 -1320.6808 3.4056259 -4.5339339 7.9099976 6.8408141 -1320.6808 0 165600 -1320.6808 -1320.6808 -2.1674811 -1.5011757 -1.681996 -3.3192716 -1320.6808 0 165700 -1320.6808 -1320.6808 -1.047596 -1.091487 -0.72649428 -1.3248066 -1320.6808 0 165800 -1320.6808 -1320.6808 -1.2642636 -1.1751224 -0.89518738 -1.7224811 -1320.6808 0 165900 -1320.6808 -1320.6808 0.40622999 -0.32062532 0.53985585 0.99945944 -1320.6808 0 166000 -1320.6808 -1320.6808 -0.086046536 -0.12013421 -0.080638955 -0.05736644 -1320.6808 0 166100 -1320.6808 -1320.6808 0.0022367111 0.0019428829 0.0031909576 0.0015762926 -1320.6808 0 166200 -1320.6808 -1320.6808 -1.3362545e-05 0.0002143778 -0.00023736358 -1.7101852e-05 -1320.6808 0 166218 -1320.6808 -1320.6808 -0.00013258713 -6.5482473e-05 -0.00020025323 -0.00013202569 -1320.6808 0 Loop time of 3.25838 on 1 procs for 1101 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.55335856 -1320.68083368 -1320.68083368 Force two-norm initial, final = 17.0636 3.13533e-07 Force max component initial, final = 16.1916 2.02909e-07 Final line search alpha, max atom move = 1 2.02909e-07 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5282 | 2.5282 | 2.5282 | 0.0 | 77.59 Neigh | 0.27991 | 0.27991 | 0.27991 | 0.0 | 8.59 Comm | 0.14571 | 0.14571 | 0.14571 | 0.0 | 4.47 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.017464 | 0.017464 | 0.017464 | 0.0 | 0.54 Other | | 0.2868 | | | 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: 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 = 176 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 : 166218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166218 -1319.4767 -1319.4767 5933.6303 1004.2917 -553.79738 17350.397 -1319.4767 0 166300 -1319.6211 -1319.6211 -399.81863 -325.63442 -649.39231 -224.42916 -1319.6211 0 166400 -1319.6231 -1319.6231 33.125336 75.93835 33.586224 -10.148565 -1319.6231 0 166500 -1319.6231 -1319.6231 -34.769263 -19.561718 -51.337539 -33.408531 -1319.6231 0 166600 -1319.6231 -1319.6231 0.26035719 5.2045737 -7.6910729 3.2675708 -1319.6231 0 166700 -1319.6231 -1319.6231 0.080351117 0.0029335409 0.2472382 -0.0091183931 -1319.6231 0 166800 -1319.6231 -1319.6231 0.037875979 0.18658302 0.36998686 -0.44294193 -1319.6231 0 166900 -1319.6231 -1319.6231 0.002264511 0.022021304 -0.0033866851 -0.011841086 -1319.6231 0 167000 -1319.6231 -1319.6231 -2.4676042e-06 1.8195497e-05 -2.6914122e-05 1.3158124e-06 -1319.6231 0 167100 -1319.6231 -1319.6231 8.8272624e-07 1.4456501e-07 -3.2745799e-07 2.8310717e-06 -1319.6231 0 167200 -1319.6231 -1319.6231 -2.4791979e-08 2.3085952e-08 -3.0046489e-08 -6.7415401e-08 -1319.6231 0 167210 -1319.6231 -1319.6231 8.4647651e-10 2.5036983e-10 -2.121144e-09 4.4102037e-09 -1319.6231 0 Loop time of 3.74381 on 1 procs for 992 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.47674166 -1319.62308992 -1319.62308992 Force two-norm initial, final = 18.4094 2.22547e-11 Force max component initial, final = 17.5802 4.84593e-12 Final line search alpha, max atom move = 1 4.84593e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.703 | 2.703 | 2.703 | 0.0 | 72.20 Neigh | 0.56387 | 0.56387 | 0.56387 | 0.0 | 15.06 Comm | 0.099762 | 0.099762 | 0.099762 | 0.0 | 2.66 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.0091515 | 0.0091515 | 0.0091515 | 0.0 | 0.24 Other | | 0.3677 | | | 9.82 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: 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 = 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 : 167210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167210 -1318.4565 -1318.4565 5765.7421 247.04029 -250.04282 17300.229 -1318.4565 0 167300 -1318.5984 -1318.5984 -792.32901 -462.87658 -529.68444 -1384.426 -1318.5984 0 167400 -1318.5993 -1318.5993 -3.1159149 7.0175575 3.2683292 -19.633631 -1318.5993 0 167500 -1318.5993 -1318.5993 31.819833 57.457856 28.259065 9.7425772 -1318.5993 0 167600 -1318.5993 -1318.5993 -3.2433496 -2.9918322 -10.135933 3.3977166 -1318.5993 0 167700 -1318.5993 -1318.5993 0.23327744 -0.86937451 0.45082742 1.1183794 -1318.5993 0 167724 -1318.5993 -1318.5993 -0.19300298 -0.14186078 -0.42882244 -0.0083257235 -1318.5993 0 Loop time of 2.08562 on 1 procs for 514 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.45653346 -1318.59928785 -1318.59928785 Force two-norm initial, final = 18.3122 0.000503307 Force max component initial, final = 17.5398 0.000435 Final line search alpha, max atom move = 1 0.000435 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4254 | 1.4254 | 1.4254 | 0.0 | 68.34 Neigh | 0.41386 | 0.41386 | 0.41386 | 0.0 | 19.84 Comm | 0.090398 | 0.090398 | 0.090398 | 0.0 | 4.33 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.03 Other | | 0.1552 | | | 7.44 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 = 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 : 167724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167724 -1317.5338 -1317.5338 5385.8032 -136.29367 -68.802784 16362.506 -1317.5338 0 167800 -1317.6561 -1317.6561 169.44751 320.07478 61.263727 127.00401 -1317.6561 0 167900 -1317.6592 -1317.6592 5.7621004 4.5508586 7.6854628 5.0499798 -1317.6592 0 168000 -1317.6593 -1317.6593 -0.69823995 -3.4989743 0.64776171 0.75649276 -1317.6593 0 168100 -1317.6593 -1317.6593 6.9004648 -8.6975355 17.100164 12.298766 -1317.6593 0 168200 -1317.6593 -1317.6593 -1.6928014 -0.964807 -2.5184979 -1.5950994 -1317.6593 0 168300 -1317.6593 -1317.6593 -0.052671128 0.3288799 -0.15158159 -0.33531169 -1317.6593 0 168400 -1317.6593 -1317.6593 -0.010564821 -0.093335521 0.07027114 -0.0086300832 -1317.6593 0 168500 -1317.6593 -1317.6593 0.0020332105 0.010376945 1.3214369e-05 -0.0042905275 -1317.6593 0 168600 -1317.6593 -1317.6593 1.7142494e-05 -0.00029697304 0.00012100137 0.00022739915 -1317.6593 0 168637 -1317.6593 -1317.6593 -1.5811134e-05 -6.0396315e-05 1.5519061e-05 -2.5561465e-06 -1317.6593 0 Loop time of 3.28901 on 1 procs for 913 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.53379633 -1317.65927362 -1317.65927362 Force two-norm initial, final = 17.3001 7.40319e-08 Force max component initial, final = 16.5992 6.13119e-08 Final line search alpha, max atom move = 1 6.13119e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4435 | 2.4435 | 2.4435 | 0.0 | 74.29 Neigh | 0.42436 | 0.42436 | 0.42436 | 0.0 | 12.90 Comm | 0.12242 | 0.12242 | 0.12242 | 0.0 | 3.72 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.04 Other | | 0.2972 | | | 9.04 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 = 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 : 168637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168637 -1316.7231 -1316.7231 4805.7258 -444.22736 10.749448 14850.655 -1316.7231 0 168700 -1316.8238 -1316.8238 178.13767 400.26148 86.010449 48.141091 -1316.8238 0 168800 -1316.8258 -1316.8258 24.002873 10.100389 4.7128689 57.195362 -1316.8258 0 168900 -1316.8259 -1316.8259 -1.3974581 -6.8040499 1.0484831 1.5631926 -1316.8259 0 169000 -1316.8259 -1316.8259 1.4369935 8.8847395 -4.7701287 0.19636967 -1316.8259 0 169100 -1316.8259 -1316.8259 12.084399 15.867508 15.467075 4.9186147 -1316.8259 0 169200 -1316.8259 -1316.8259 -0.017467254 -0.044985876 -0.036070387 0.0286545 -1316.8259 0 169300 -1316.8259 -1316.8259 -0.0042628974 -0.00080130044 -0.0090718537 -0.0029155382 -1316.8259 0 169400 -1316.8259 -1316.8259 5.8867073e-07 9.6973201e-07 9.2544653e-07 -1.2916635e-07 -1316.8259 0 169458 -1316.8259 -1316.8259 -5.1908496e-08 -1.2675068e-08 -4.0861682e-08 -1.0218874e-07 -1316.8259 0 Loop time of 3.13662 on 1 procs for 821 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.72309791 -1316.82588093 -1316.82588093 Force two-norm initial, final = 15.693 1.61431e-10 Force max component initial, final = 15.0743 1.03725e-10 Final line search alpha, max atom move = 1 1.03725e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1955 | 2.1955 | 2.1955 | 0.0 | 70.00 Neigh | 0.50616 | 0.50616 | 0.50616 | 0.0 | 16.14 Comm | 0.13696 | 0.13696 | 0.13696 | 0.0 | 4.37 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.016756 | 0.016756 | 0.016756 | 0.0 | 0.53 Other | | 0.281 | | | 8.96 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: 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 = 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 : 169458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169458 -1316.0295 -1316.0295 4168.6429 -562.14065 77.803384 12990.266 -1316.0295 0 169500 -1316.1045 -1316.1045 -237.17701 584.82852 -1193.1421 -103.21749 -1316.1045 0 169600 -1316.1083 -1316.1083 -51.576874 -89.623353 31.172882 -96.280152 -1316.1083 0 169700 -1316.1083 -1316.1083 1.7576627 8.3599703 -2.061281 -1.0257011 -1316.1083 0 169800 -1316.1083 -1316.1083 1.8614091 -1.6858523 3.0745577 4.1955218 -1316.1083 0 169900 -1316.1083 -1316.1083 0.63530364 0.29707828 1.1941211 0.41471158 -1316.1083 0 170000 -1316.1083 -1316.1083 0.24547771 0.13541224 0.10003096 0.50098994 -1316.1083 0 170100 -1316.1083 -1316.1083 0.12329241 -0.12514331 0.12158672 0.37343382 -1316.1083 0 170200 -1316.1083 -1316.1083 0.05335434 -0.070684434 0.077304206 0.15344325 -1316.1083 0 170300 -1316.1083 -1316.1083 -0.021245917 0.044520127 -0.0078185909 -0.10043929 -1316.1083 0 170400 -1316.1083 -1316.1083 -0.001648468 -0.0043482723 -0.00062964646 3.2514718e-05 -1316.1083 0 170500 -1316.1083 -1316.1083 0.0075137062 0.0080690116 0.011039071 0.0034330366 -1316.1083 0 170582 -1316.1083 -1316.1083 -3.0747178e-08 1.1011248e-08 6.3611529e-08 -1.6686431e-07 -1316.1083 0 Loop time of 4.17796 on 1 procs for 1124 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.02946129 -1316.10828758 -1316.10828758 Force two-norm initial, final = 13.7272 7.34762e-10 Force max component initial, final = 13.1931 1.76966e-10 Final line search alpha, max atom move = 1 1.76966e-10 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1471 | 3.1471 | 3.1471 | 0.0 | 75.33 Neigh | 0.49627 | 0.49627 | 0.49627 | 0.0 | 11.88 Comm | 0.09484 | 0.09484 | 0.09484 | 0.0 | 2.27 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.01 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.03 Other | | 0.438 | | | 10.48 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: 59593 ave 59593 max 59593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59593 Ave neighs/atom = 513.733 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 : 170582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170582 -1315.4474 -1315.4474 3433.455 -719.15365 50.237648 10969.281 -1315.4474 0 170600 -1315.497 -1315.497 623.23664 -921.85619 78.695026 2712.8711 -1315.497 0 170700 -1315.5045 -1315.5045 -22.548131 -10.775301 -15.896881 -40.972211 -1315.5045 0 170800 -1315.5045 -1315.5045 -16.522262 -58.676212 28.32962 -19.220193 -1315.5045 0 170900 -1315.5045 -1315.5045 -20.317677 0.85824752 -37.268147 -24.54313 -1315.5045 0 171000 -1315.5045 -1315.5045 -7.9314884 3.9729655 -18.088664 -9.6787669 -1315.5045 0 171100 -1315.5045 -1315.5045 0.018003575 0.0283071 0.04718849 -0.021484865 -1315.5045 0 171200 -1315.5045 -1315.5045 -0.0010747712 -0.002585142 0.0015734469 -0.0022126184 -1315.5045 0 171279 -1315.5045 -1315.5045 -0.00087287703 -0.00038261938 -0.0026030803 0.00036706858 -1315.5045 0 Loop time of 1.76592 on 1 procs for 697 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.44744747 -1315.50454861 -1315.50454861 Force two-norm initial, final = 11.6039 2.70598e-06 Force max component initial, final = 11.1461 2.64603e-06 Final line search alpha, max atom move = 1 2.64603e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2645 | 1.2645 | 1.2645 | 0.0 | 71.61 Neigh | 0.266 | 0.266 | 0.266 | 0.0 | 15.06 Comm | 0.066093 | 0.066093 | 0.066093 | 0.0 | 3.74 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.05 Other | | 0.1682 | | | 9.53 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: 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 = 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 : 171279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171279 -1314.972 -1314.972 2802.1044 -681.59485 63.979444 9023.9285 -1314.972 0 171300 -1315.007 -1315.007 -164.3222 -199.38593 -120.63944 -172.94123 -1315.007 0 171400 -1315.0108 -1315.0108 54.488372 25.498347 145.62407 -7.6572988 -1315.0108 0 171500 -1315.011 -1315.011 1.5575896 0.52414878 0.47002633 3.6785936 -1315.011 0 171600 -1315.011 -1315.011 2.1623822 4.1839254 -3.3226126 5.6258339 -1315.011 0 171700 -1315.011 -1315.011 0.27313277 0.00047729349 0.46145293 0.3574681 -1315.011 0 171800 -1315.011 -1315.011 0.067554184 0.11604273 0.018247964 0.068371855 -1315.011 0 171847 -1315.011 -1315.011 -0.0095054595 0.043712837 -0.017737371 -0.054491844 -1315.011 0 Loop time of 2.34911 on 1 procs for 568 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.97196068 -1315.01101241 -1315.01101241 Force two-norm initial, final = 9.54939 0.000130623 Force max component initial, final = 9.17326 5.53936e-05 Final line search alpha, max atom move = 1 5.53936e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5967 | 1.5967 | 1.5967 | 0.0 | 67.97 Neigh | 0.51464 | 0.51464 | 0.51464 | 0.0 | 21.91 Comm | 0.059115 | 0.059115 | 0.059115 | 0.0 | 2.52 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.03 Other | | 0.1778 | | | 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: 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 = 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 : 171847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171847 -1314.5973 -1314.5973 2201.5867 -606.37466 75.472615 7135.6622 -1314.5973 0 171900 -1314.621 -1314.621 -129.76824 749.37709 -700.41762 -438.2642 -1314.621 0 172000 -1314.622 -1314.622 15.767777 7.9256638 25.141518 14.236148 -1314.622 0 172100 -1314.622 -1314.622 -10.062861 -12.511922 5.1287929 -22.805455 -1314.622 0 172200 -1314.622 -1314.622 -3.8665522 -4.1026288 -3.6706691 -3.8263588 -1314.622 0 172300 -1314.622 -1314.622 -0.21639102 -0.016160834 -0.22752594 -0.40548628 -1314.622 0 172309 -1314.622 -1314.622 -0.16054623 -0.020859689 -0.11385417 -0.34692483 -1314.622 0 Loop time of 1.87715 on 1 procs for 462 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 = -1314.59730132 -1314.62200782 -1314.62200782 Force two-norm initial, final = 7.55416 0.000401129 Force max component initial, final = 7.25633 0.000352793 Final line search alpha, max atom move = 1 0.000352793 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2849 | 1.2849 | 1.2849 | 0.0 | 68.45 Neigh | 0.35684 | 0.35684 | 0.35684 | 0.0 | 19.01 Comm | 0.061831 | 0.061831 | 0.061831 | 0.0 | 3.29 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.03 Other | | 0.1728 | | | 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: 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 = 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 : 172309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172309 -1314.319 -1314.319 1620.8183 -464.21199 61.5004 5265.1664 -1314.319 0 172400 -1314.3326 -1314.3326 105.0749 298.46577 -96.92734 113.68627 -1314.3326 0 172500 -1314.3328 -1314.3328 4.731627 5.0198634 -19.180678 28.355695 -1314.3328 0 172600 -1314.3328 -1314.3328 -2.6142711 -2.7857552 -0.97948717 -4.0775709 -1314.3328 0 172700 -1314.3328 -1314.3328 -0.054710829 0.40160379 -0.39383625 -0.17190002 -1314.3328 0 172765 -1314.3328 -1314.3328 0.067351788 0.010474506 0.01147914 0.18010172 -1314.3328 0 Loop time of 1.86255 on 1 procs for 456 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.3189756 -1314.33278847 -1314.33278847 Force two-norm initial, final = 5.57688 0.000220183 Force max component initial, final = 5.35574 0.000183201 Final line search alpha, max atom move = 1 0.000183201 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2821 | 1.2821 | 1.2821 | 0.0 | 68.83 Neigh | 0.33825 | 0.33825 | 0.33825 | 0.0 | 18.16 Comm | 0.072744 | 0.072744 | 0.072744 | 0.0 | 3.91 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.03 Other | | 0.1687 | | | 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: 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 = 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 : 172765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172765 -1314.133 -1314.133 1058.5344 -363.91847 17.709387 3521.8124 -1314.133 0 172800 -1314.1389 -1314.1389 46.068485 565.83828 -244.72749 -182.90533 -1314.1389 0 172900 -1314.1393 -1314.1393 -23.23577 -46.209805 -25.370503 1.8729964 -1314.1393 0 173000 -1314.1393 -1314.1393 4.4211296 -6.5147391 13.274225 6.5039033 -1314.1393 0 173100 -1314.1393 -1314.1393 0.021936737 0.48688921 -0.81823181 0.39715281 -1314.1393 0 173200 -1314.1393 -1314.1393 0.019107524 0.010242937 0.026910856 0.020168777 -1314.1393 0 173300 -1314.1393 -1314.1393 7.7053497e-05 3.1893363e-05 1.9132689e-05 0.00018013444 -1314.1393 0 173318 -1314.1393 -1314.1393 0.0003417582 0.00065977747 0.00020811394 0.00015738318 -1314.1393 0 Loop time of 2.10242 on 1 procs for 553 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.13304825 -1314.13926368 -1314.13926368 Force two-norm initial, final = 3.73332 7.33773e-07 Force max component initial, final = 3.58319 6.71383e-07 Final line search alpha, max atom move = 1 6.71383e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5876 | 1.5876 | 1.5876 | 0.0 | 75.51 Neigh | 0.23023 | 0.23023 | 0.23023 | 0.0 | 10.95 Comm | 0.084624 | 0.084624 | 0.084624 | 0.0 | 4.03 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.03 Other | | 0.199 | | | 9.47 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: 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 = 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 : 173318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173318 -1314.0366 -1314.0366 552.54086 -133.74297 -7.1406819 1798.5062 -1314.0366 0 173400 -1314.0382 -1314.0382 -71.034548 -46.64236 -56.870954 -109.59033 -1314.0382 0 173500 -1314.0382 -1314.0382 -32.877951 -29.541357 -45.77387 -23.318627 -1314.0382 0 173600 -1314.0382 -1314.0382 -4.6725586 -9.5584763 -6.9395416 2.480342 -1314.0382 0 173700 -1314.0382 -1314.0382 0.0010916167 0.0029184321 0.0035692552 -0.0032128373 -1314.0382 0 173800 -1314.0382 -1314.0382 -0.00015372261 -0.00012005726 -0.0001991445 -0.00014196606 -1314.0382 0 173880 -1314.0382 -1314.0382 1.1079772e-07 -1.5196207e-06 -1.7955968e-07 2.0315735e-06 -1314.0382 0 Loop time of 2.05175 on 1 procs for 562 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 = -1314.03656507 -1314.038249 -1314.038249 Force two-norm initial, final = 1.90366 2.68232e-09 Force max component initial, final = 1.83012 2.06729e-09 Final line search alpha, max atom move = 1 2.06729e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5602 | 1.5602 | 1.5602 | 0.0 | 76.04 Neigh | 0.26143 | 0.26143 | 0.26143 | 0.0 | 12.74 Comm | 0.072134 | 0.072134 | 0.072134 | 0.0 | 3.52 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.04 Other | | 0.1571 | | | 7.66 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: 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 = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173880 -1314.0287 -1314.0287 85.6385 44.196492 18.20298 194.51603 -1314.0287 0 173900 -1314.0287 -1314.0287 15.969018 12.66682 -16.847525 52.08776 -1314.0287 0 174000 -1314.0287 -1314.0287 -0.18500668 -0.11765098 -0.32690961 -0.11045943 -1314.0287 0 174100 -1314.0287 -1314.0287 0.056667586 0.11547104 0.0052814704 0.049250246 -1314.0287 0 174200 -1314.0287 -1314.0287 0.0084504459 0.014063801 0.0025893614 0.0086981753 -1314.0287 0 174300 -1314.0287 -1314.0287 4.3900469e-07 5.8209984e-06 1.1631643e-05 -1.6135628e-05 -1314.0287 0 174377 -1314.0287 -1314.0287 -2.8166721e-08 -7.6587841e-08 -1.1971122e-08 4.0587995e-09 -1314.0287 0 Loop time of 1.61367 on 1 procs for 497 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.02868206 -1314.02870048 -1314.02870048 Force two-norm initial, final = 0.210113 2.06021e-10 Force max component initial, final = 0.19795 7.79406e-11 Final line search alpha, max atom move = 1 7.79406e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3384 | 1.3384 | 1.3384 | 0.0 | 82.94 Neigh | 0.04308 | 0.04308 | 0.04308 | 0.0 | 2.67 Comm | 0.074246 | 0.074246 | 0.074246 | 0.0 | 4.60 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.04 Other | | 0.1572 | | | 9.74 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: 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 = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174377 -1314.109 -1314.109 -419.53328 115.055 11.376511 -1385.0314 -1314.109 0 174400 -1314.11 -1314.11 -86.159608 139.22891 -47.877003 -349.83073 -1314.11 0 174500 -1314.1101 -1314.1101 24.728171 63.68764 -20.071016 30.567889 -1314.1101 0 174600 -1314.1101 -1314.1101 0.11123482 0.17472103 -0.67808251 0.83706593 -1314.1101 0 174700 -1314.1101 -1314.1101 0.075959517 -0.76016405 0.10343603 0.88460656 -1314.1101 0 174800 -1314.1101 -1314.1101 0.023537987 0.23094633 -0.5133377 0.35300533 -1314.1101 0 174900 -1314.1101 -1314.1101 0.0066384224 -0.050684455 0.00074869739 0.069851025 -1314.1101 0 174954 -1314.1101 -1314.1101 0.0084348308 -0.0030642567 -0.029582286 0.057951036 -1314.1101 0 Loop time of 2.02402 on 1 procs for 577 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.10904837 -1314.11010014 -1314.11010014 Force two-norm initial, final = 1.46811 6.95931e-05 Force max component initial, final = 1.4095 5.89747e-05 Final line search alpha, max atom move = 1 5.89747e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4541 | 1.4541 | 1.4541 | 0.0 | 71.84 Neigh | 0.2653 | 0.2653 | 0.2653 | 0.0 | 13.11 Comm | 0.051576 | 0.051576 | 0.051576 | 0.0 | 2.55 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.04 Other | | 0.2522 | | | 12.46 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: 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 = 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 : 174954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174954 -1314.2783 -1314.2783 -914.85022 290.22005 -37.049652 -2997.7211 -1314.2783 0 175000 -1314.283 -1314.283 126.75177 204.51352 358.83563 -183.09384 -1314.283 0 175100 -1314.2831 -1314.2831 -13.485708 15.232486 -63.68503 7.9954202 -1314.2831 0 175200 -1314.2832 -1314.2832 1.0257978 3.084003 6.1497045 -6.156314 -1314.2832 0 175300 -1314.2832 -1314.2832 -0.001295391 -0.054751617 -0.10454762 0.15541306 -1314.2832 0 175374 -1314.2832 -1314.2832 -0.0053209587 -0.003717516 -0.0026166346 -0.0096287254 -1314.2832 0 Loop time of 1.64112 on 1 procs for 420 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 = -1314.27834312 -1314.28316432 -1314.28316432 Force two-norm initial, final = 3.17501 1.62543e-05 Force max component initial, final = 3.05049 9.79821e-06 Final line search alpha, max atom move = 1 9.79821e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1776 | 1.1776 | 1.1776 | 0.0 | 71.76 Neigh | 0.25762 | 0.25762 | 0.25762 | 0.0 | 15.70 Comm | 0.053282 | 0.053282 | 0.053282 | 0.0 | 3.25 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.03 Other | | 0.1519 | | | 9.26 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: 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 = 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 : 175374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175374 -1314.5392 -1314.5392 -1416.7565 350.38373 -56.84574 -4543.8076 -1314.5392 0 175400 -1314.5495 -1314.5495 141.94563 150.31842 166.36851 109.14997 -1314.5495 0 175500 -1314.5505 -1314.5505 -3.9647031 -15.456318 15.414521 -11.852313 -1314.5505 0 175600 -1314.5505 -1314.5505 -0.44630727 2.017524 2.4172842 -5.77373 -1314.5505 0 175700 -1314.5505 -1314.5505 1.1901905 1.3072144 1.4040649 0.8592922 -1314.5505 0 175800 -1314.5505 -1314.5505 -0.20050174 -0.24268785 -0.85460685 0.49578947 -1314.5505 0 175900 -1314.5505 -1314.5505 0.020227378 -0.076884481 0.029175513 0.1083911 -1314.5505 0 176000 -1314.5505 -1314.5505 0.1325879 0.088840738 0.14088162 0.16804135 -1314.5505 0 176009 -1314.5505 -1314.5505 -0.017376717 -0.031642076 -0.030331878 0.009843802 -1314.5505 0 Loop time of 2.41416 on 1 procs for 635 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.53919482 -1314.55051677 -1314.55051677 Force two-norm initial, final = 4.80544 8.27063e-05 Force max component initial, final = 4.62318 3.21877e-05 Final line search alpha, max atom move = 1 3.21877e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6613 | 1.6613 | 1.6613 | 0.0 | 68.82 Neigh | 0.34943 | 0.34943 | 0.34943 | 0.0 | 14.47 Comm | 0.11292 | 0.11292 | 0.11292 | 0.0 | 4.68 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.04 Other | | 0.2894 | | | 11.99 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: 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 = 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 : 176009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176009 -1314.8961 -1314.8961 -1835.7913 530.07358 -36.267386 -6001.1801 -1314.8961 0 176100 -1314.9161 -1314.9161 78.479901 46.866562 302.03781 -113.46467 -1314.9161 0 176200 -1314.9165 -1314.9165 -27.829729 -29.3262 -60.446824 6.283836 -1314.9165 0 176300 -1314.9165 -1314.9165 -5.4647765 -6.1076023 -0.23051747 -10.05621 -1314.9165 0 176400 -1314.9165 -1314.9165 0.49260692 2.5470126 0.96005639 -2.0292483 -1314.9165 0 176500 -1314.9165 -1314.9165 -0.21784405 -0.71118505 -0.53148495 0.58913785 -1314.9165 0 176600 -1314.9165 -1314.9165 -0.4114272 -0.75773169 -0.39306122 -0.083488695 -1314.9165 0 176700 -1314.9165 -1314.9165 -0.052574373 0.085366084 0.085217997 -0.3283072 -1314.9165 0 176800 -1314.9165 -1314.9165 0.00080513105 -0.00015428162 0.0012657227 0.001303952 -1314.9165 0 176900 -1314.9165 -1314.9165 0.00037985357 0.0001842052 0.00056954978 0.00038580572 -1314.9165 0 177000 -1314.9165 -1314.9165 8.8511133e-07 -2.4408507e-05 1.1638176e-05 1.5425665e-05 -1314.9165 0 177043 -1314.9165 -1314.9165 -3.1949114e-06 -2.8658684e-06 -4.0252621e-06 -2.6936036e-06 -1314.9165 0 Loop time of 3.59772 on 1 procs for 1034 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.89614174 -1314.91651884 -1314.91651884 Force two-norm initial, final = 6.35649 6.05361e-09 Force max component initial, final = 6.10475 4.09373e-09 Final line search alpha, max atom move = 1 4.09373e-09 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5893 | 2.5893 | 2.5893 | 0.0 | 71.97 Neigh | 0.51173 | 0.51173 | 0.51173 | 0.0 | 14.22 Comm | 0.11326 | 0.11326 | 0.11326 | 0.0 | 3.15 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.04 Other | | 0.3819 | | | 10.61 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: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 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 : 177043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177043 -1315.3536 -1315.3536 -2361.1088 535.58535 -88.308538 -7530.6033 -1315.3536 0 177100 -1315.3849 -1315.3849 609.76055 954.13553 867.13564 8.0104851 -1315.3849 0 177200 -1315.3861 -1315.3861 -4.1528351 1.4158834 -0.68863994 -13.185749 -1315.3861 0 177300 -1315.3861 -1315.3861 15.790579 -5.0022435 36.3505 16.023481 -1315.3861 0 177400 -1315.3861 -1315.3861 0.94594473 0.90957058 -0.0035319408 1.9317955 -1315.3861 0 177500 -1315.3861 -1315.3861 0.89976063 0.40770341 0.010545714 2.2810328 -1315.3861 0 177600 -1315.3861 -1315.3861 0.27689701 0.43495749 0.18945875 0.2062748 -1315.3861 0 177700 -1315.3861 -1315.3861 0.37300602 0.64630324 0.40714682 0.065568007 -1315.3861 0 177800 -1315.3861 -1315.3861 0.089678132 0.17724217 -1.3467659 1.4385582 -1315.3861 0 177900 -1315.3861 -1315.3861 0.16761763 -0.39843735 0.4010849 0.50020532 -1315.3861 0 178000 -1315.3861 -1315.3861 0.031494718 -0.28323452 -0.018956188 0.39667486 -1315.3861 0 178100 -1315.3861 -1315.3861 0.021031501 -0.0023873104 0.058861975 0.0066198372 -1315.3861 0 178200 -1315.3861 -1315.3861 3.0215827e-07 -3.7515189e-06 -9.0475958e-07 5.5627533e-06 -1315.3861 0 178296 -1315.3861 -1315.3861 -2.4825341e-07 -4.5789831e-07 -6.1861688e-08 -2.2500024e-07 -1315.3861 0 Loop time of 3.72246 on 1 procs for 1253 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.35359346 -1315.38614092 -1315.38614092 Force two-norm initial, final = 7.96525 5.41997e-10 Force max component initial, final = 7.65849 4.655e-10 Final line search alpha, max atom move = 1 4.655e-10 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8124 | 2.8124 | 2.8124 | 0.0 | 75.55 Neigh | 0.39485 | 0.39485 | 0.39485 | 0.0 | 10.61 Comm | 0.14834 | 0.14834 | 0.14834 | 0.0 | 3.98 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.01 Modify | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.04 Other | | 0.3649 | | | 9.80 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: 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 = 194 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 : 178296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178296 -1315.9167 -1315.9167 -2855.4631 541.10902 -85.262291 -9022.236 -1315.9167 0 178300 -1315.9434 -1315.9434 3504.5319 5306.0096 7337.6471 -2130.0609 -1315.9434 0 178400 -1315.9641 -1315.9641 56.456586 242.46366 57.177691 -130.27159 -1315.9641 0 178500 -1315.9643 -1315.9643 -6.6931353 -22.301876 4.8109928 -2.5885231 -1315.9643 0 178600 -1315.9643 -1315.9643 -4.2079844 -1.9102458 -5.2900264 -5.4236809 -1315.9643 0 178700 -1315.9643 -1315.9643 0.034310813 -3.2919019 8.9999666 -5.6051322 -1315.9643 0 178800 -1315.9643 -1315.9643 -0.29828569 0.14386912 -0.91825444 -0.12047177 -1315.9643 0 178900 -1315.9643 -1315.9643 0.0099821346 -0.011282036 -0.026448362 0.067676801 -1315.9643 0 179000 -1315.9643 -1315.9643 -4.6228918e-05 -0.00089211885 0.0024752667 -0.0017218346 -1315.9643 0 179088 -1315.9643 -1315.9643 1.3543469e-07 9.3986247e-08 1.1075244e-08 3.0124257e-07 -1315.9643 0 Loop time of 1.90086 on 1 procs for 792 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.91673856 -1315.96430399 -1315.96430399 Force two-norm initial, final = 9.53649 6.67926e-10 Force max component initial, final = 9.17231 3.06253e-10 Final line search alpha, max atom move = 1 3.06253e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3903 | 1.3903 | 1.3903 | 0.0 | 73.14 Neigh | 0.25904 | 0.25904 | 0.25904 | 0.0 | 13.63 Comm | 0.064427 | 0.064427 | 0.064427 | 0.0 | 3.39 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.06 Other | | 0.1857 | | | 9.77 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: 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 = 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 : 179088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179088 -1316.5906 -1316.5906 -3336.2375 497.48983 -76.022652 -10430.18 -1316.5906 0 179100 -1316.6422 -1316.6422 476.05987 107.59557 742.62897 577.95505 -1316.6422 0 179200 -1316.6555 -1316.6555 -44.239856 -67.64342 -58.700223 -6.3759261 -1316.6555 0 179300 -1316.6556 -1316.6556 3.7897983 -12.281355 4.8864316 18.764319 -1316.6556 0 179400 -1316.6556 -1316.6556 -19.278891 -22.890408 -16.990943 -17.955321 -1316.6556 0 179500 -1316.6556 -1316.6556 0.337351 -0.45259837 0.2321913 1.2324601 -1316.6556 0 179600 -1316.6556 -1316.6556 -1.2694239 -3.8309538 -0.15408977 0.17677194 -1316.6556 0 179700 -1316.6556 -1316.6556 0.018392041 0.042921277 0.011354911 0.00089993519 -1316.6556 0 179800 -1316.6556 -1316.6556 7.0991171e-05 -0.0024131882 0.0024062604 0.0002199013 -1316.6556 0 179900 -1316.6556 -1316.6556 1.507558e-08 -2.9560447e-08 -8.2121305e-07 8.9600024e-07 -1316.6556 0 179964 -1316.6556 -1316.6556 -9.7302588e-09 -3.5244151e-08 -6.961305e-08 7.5666424e-08 -1316.6556 0 Loop time of 2.52167 on 1 procs for 876 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.59060221 -1316.65561319 -1316.65561319 Force two-norm initial, final = 11.0213 1.31974e-10 Force max component initial, final = 10.5993 7.68937e-11 Final line search alpha, max atom move = 1 7.68937e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9331 | 1.9331 | 1.9331 | 0.0 | 76.66 Neigh | 0.30207 | 0.30207 | 0.30207 | 0.0 | 11.98 Comm | 0.058412 | 0.058412 | 0.058412 | 0.0 | 2.32 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.04 Other | | 0.2268 | | | 8.99 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: 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 = 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 : 179964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179964 -1317.3773 -1317.3773 -3788.6199 387.49709 -24.896158 -11728.461 -1317.3773 0 180000 -1317.4555 -1317.4555 -65.965558 -156.44707 -554.662 513.2124 -1317.4555 0 180100 -1317.4617 -1317.4617 12.525996 20.047815 35.571378 -18.041206 -1317.4617 0 180200 -1317.4618 -1317.4618 3.8066602 2.6672958 2.3380678 6.4146169 -1317.4618 0 180300 -1317.4618 -1317.4618 -2.2697079 -2.7241509 -3.5988399 -0.48613293 -1317.4618 0 180400 -1317.4618 -1317.4618 0.29521906 5.0885244 -2.6880668 -1.5148004 -1317.4618 0 180500 -1317.4618 -1317.4618 0.14239255 0.13232087 0.24888507 0.045971724 -1317.4618 0 180600 -1317.4618 -1317.4618 0.0014046894 0.0028298534 0.00019506502 0.0011891497 -1317.4618 0 180676 -1317.4618 -1317.4618 1.4722119e-07 2.9790134e-06 -3.3602071e-06 8.2285726e-07 -1317.4618 0 Loop time of 1.72191 on 1 procs for 712 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.3772721 -1317.46178196 -1317.46178196 Force two-norm initial, final = 12.3913 6.04642e-09 Force max component initial, final = 11.9129 3.41143e-09 Final line search alpha, max atom move = 1 3.41143e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1567 | 1.1567 | 1.1567 | 0.0 | 67.18 Neigh | 0.27581 | 0.27581 | 0.27581 | 0.0 | 16.02 Comm | 0.12073 | 0.12073 | 0.12073 | 0.0 | 7.01 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.05 Other | | 0.1676 | | | 9.73 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: 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 = 228 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 : 180676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180676 -1318.2746 -1318.2746 -4220.6604 162.31813 20.603055 -12844.902 -1318.2746 0 180700 -1318.3661 -1318.3661 -257.49781 -474.82915 -416.46519 118.80092 -1318.3661 0 180800 -1318.3778 -1318.3778 -111.40793 -60.614568 -245.79798 -27.81125 -1318.3778 0 180900 -1318.378 -1318.378 7.1543898 2.564324 16.586195 2.3126506 -1318.378 0 181000 -1318.378 -1318.378 -3.4892339 -2.6452315 -4.4373636 -3.3851065 -1318.378 0 181100 -1318.378 -1318.378 -0.092720133 1.3556638 -0.85834746 -0.77547674 -1318.378 0 181200 -1318.378 -1318.378 0.0072580082 -0.014097441 0.00056410711 0.035307359 -1318.378 0 181300 -1318.378 -1318.378 0.001043702 0.0015116035 0.00055409759 0.0010654049 -1318.378 0 181400 -1318.378 -1318.378 0.0001120201 0.00013384759 0.00018140246 2.0810233e-05 -1318.378 0 181500 -1318.378 -1318.378 1.0359723e-07 2.0575982e-07 -9.0813222e-07 1.0131641e-06 -1318.378 0 181525 -1318.378 -1318.378 -1.8726885e-08 -5.0690707e-08 6.7477335e-08 -7.2967284e-08 -1318.378 0 Loop time of 2.49372 on 1 procs for 849 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.27457702 -1318.37797422 -1318.37797422 Force two-norm initial, final = 13.5716 1.46625e-10 Force max component initial, final = 13.04 7.40778e-11 Final line search alpha, max atom move = 1 7.40778e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8332 | 1.8332 | 1.8332 | 0.0 | 73.51 Neigh | 0.27347 | 0.27347 | 0.27347 | 0.0 | 10.97 Comm | 0.10109 | 0.10109 | 0.10109 | 0.0 | 4.05 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.04 Other | | 0.2848 | | | 11.42 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: 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 = 189 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 : 181525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181525 -1319.2645 -1319.2645 -4574.5665 -177.46431 104.24775 -13650.483 -1319.2645 0 181600 -1319.3814 -1319.3814 -135.8668 -366.10378 211.24199 -252.73862 -1319.3814 0 181700 -1319.3839 -1319.3839 -29.242371 -29.488143 -55.302702 -2.9362667 -1319.3839 0 181800 -1319.384 -1319.384 0.97808786 11.242203 21.297383 -29.605322 -1319.384 0 181900 -1319.384 -1319.384 0.83371546 0.90012986 0.5989438 1.0020727 -1319.384 0 182000 -1319.384 -1319.384 -0.19386639 0.13878402 -0.18912647 -0.53125671 -1319.384 0 182100 -1319.384 -1319.384 0.016054447 0.73985862 -0.14387347 -0.54782182 -1319.384 0 182200 -1319.384 -1319.384 -0.073030226 -0.82039956 -0.54725016 1.148559 -1319.384 0 182300 -1319.384 -1319.384 0.078961747 -0.15771157 0.14247093 0.25212589 -1319.384 0 182400 -1319.384 -1319.384 0.0030011965 -0.0070377209 0.017647286 -0.0016059758 -1319.384 0 182500 -1319.384 -1319.384 0.002132923 -0.0025517688 0.0047088284 0.0042417093 -1319.384 0 182600 -1319.384 -1319.384 0.0009007977 -0.0024402672 0.007592333 -0.0024496726 -1319.384 0 182634 -1319.384 -1319.384 -0.00011445385 -0.00013620885 -0.00011261985 -9.453285e-05 -1319.384 0 Loop time of 3.36585 on 1 procs for 1109 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.26450207 -1319.38398875 -1319.38398875 Force two-norm initial, final = 14.4288 2.07246e-07 Force max component initial, final = 13.8498 1.38097e-07 Final line search alpha, max atom move = 1 1.38097e-07 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4516 | 2.4516 | 2.4516 | 0.0 | 72.84 Neigh | 0.42774 | 0.42774 | 0.42774 | 0.0 | 12.71 Comm | 0.17964 | 0.17964 | 0.17964 | 0.0 | 5.34 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.01 Modify | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 0.04 Other | | 0.3052 | | | 9.07 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: 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 = 204 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 : 182634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182634 -1320.312 -1320.312 -4681.3941 -659.28891 386.33076 -13771.224 -1320.312 0 182700 -1320.4331 -1320.4331 13.807796 -277.938 42.714721 276.64667 -1320.4331 0 182800 -1320.4366 -1320.4366 -71.420277 -226.55647 -37.922023 50.217659 -1320.4366 0 182900 -1320.4367 -1320.4367 21.892227 31.704682 19.976386 13.995613 -1320.4367 0 183000 -1320.4368 -1320.4368 -3.2357913 -9.454791 4.0883533 -4.3409361 -1320.4368 0 183100 -1320.4368 -1320.4368 3.9042836 1.141299 13.931937 -3.3603855 -1320.4368 0 183200 -1320.4368 -1320.4368 -0.14971579 -0.072941979 -0.22403457 -0.15217083 -1320.4368 0 183300 -1320.4368 -1320.4368 -0.15817413 0.14399037 -0.14595277 -0.47255997 -1320.4368 0 183400 -1320.4368 -1320.4368 -0.0041222184 -0.0024140773 -0.0017599692 -0.0081926086 -1320.4368 0 183500 -1320.4368 -1320.4368 -5.1107968e-06 -1.3171765e-05 7.4876878e-06 -9.6483129e-06 -1320.4368 0 183584 -1320.4368 -1320.4368 -7.2599312e-08 -1.0751718e-07 -5.1600666e-08 -5.8680096e-08 -1320.4368 0 Loop time of 2.79383 on 1 procs for 950 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.31197324 -1320.43675541 -1320.43675541 Force two-norm initial, final = 14.592 1.78949e-10 Force max component initial, final = 13.9637 1.08942e-10 Final line search alpha, max atom move = 1 1.08942e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0545 | 2.0545 | 2.0545 | 0.0 | 73.54 Neigh | 0.3371 | 0.3371 | 0.3371 | 0.0 | 12.07 Comm | 0.13973 | 0.13973 | 0.13973 | 0.0 | 5.00 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.05 Other | | 0.261 | | | 9.34 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: 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 = 224 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 : 183584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183584 -1321.3451 -1321.3451 -4558.1162 -1248.0038 691.64187 -13117.987 -1321.3451 0 183600 -1321.4432 -1321.4432 -311.81517 -379.93171 -111.24003 -444.27377 -1321.4432 0 183700 -1321.4588 -1321.4588 130.77665 220.90048 27.683025 143.74645 -1321.4588 0 183800 -1321.4592 -1321.4592 4.6653222 0.18843192 1.8114452 11.99609 -1321.4592 0 183900 -1321.4593 -1321.4593 3.5532671 3.5105231 4.2404035 2.9088748 -1321.4593 0 184000 -1321.4593 -1321.4593 0.35508031 -0.56597801 1.9081929 -0.27697399 -1321.4593 0 184100 -1321.4593 -1321.4593 0.13187917 0.22335403 0.32573264 -0.15344917 -1321.4593 0 184200 -1321.4593 -1321.4593 -0.0024500771 -0.0051726444 -0.0193541 0.017176513 -1321.4593 0 184300 -1321.4593 -1321.4593 -0.00013564793 -0.00022393302 -4.3928851e-05 -0.00013908192 -1321.4593 0 184360 -1321.4593 -1321.4593 2.3030796e-07 7.9935638e-07 -8.4460038e-07 7.3616788e-07 -1321.4593 0 Loop time of 2.50289 on 1 procs for 776 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.34506371 -1321.45926499 -1321.45926499 Force two-norm initial, final = 13.9624 2.00589e-09 Force max component initial, final = 13.2934 8.55413e-10 Final line search alpha, max atom move = 1 8.55413e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.804 | 1.804 | 1.804 | 0.0 | 72.08 Neigh | 0.40574 | 0.40574 | 0.40574 | 0.0 | 16.21 Comm | 0.085538 | 0.085538 | 0.085538 | 0.0 | 3.42 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.04 Other | | 0.2064 | | | 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: 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 = 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 : 184360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184360 -1322.257 -1322.257 -3954.4208 -1912.8004 1194.1081 -11144.57 -1322.257 0 184400 -1322.335 -1322.335 -456.40047 -388.71371 -177.66128 -802.82641 -1322.335 0 184500 -1322.3397 -1322.3397 -135.56272 -147.34429 -208.31052 -51.033365 -1322.3397 0 184600 -1322.3397 -1322.3397 25.112951 55.237588 16.903983 3.1972825 -1322.3397 0 184700 -1322.3398 -1322.3398 5.7685757 6.6173932 4.2889269 6.3994069 -1322.3398 0 184800 -1322.3398 -1322.3398 0.67900217 0.8401608 1.5587958 -0.36195008 -1322.3398 0 184900 -1322.3398 -1322.3398 0.046684796 -0.18189044 0.078537035 0.2434078 -1322.3398 0 185000 -1322.3398 -1322.3398 -0.4959926 -0.62111324 -0.52057157 -0.34629298 -1322.3398 0 185100 -1322.3398 -1322.3398 -0.13884533 -0.036922427 -0.2255209 -0.15409267 -1322.3398 0 185200 -1322.3398 -1322.3398 -0.0014353936 -0.0014781434 -0.00036212281 -0.0024659147 -1322.3398 0 185300 -1322.3398 -1322.3398 -0.00046374371 -0.00098772363 0.00011957114 -0.00052307863 -1322.3398 0 185400 -1322.3398 -1322.3398 -6.5186493e-06 4.0729223e-06 -2.199574e-05 -1.6331303e-06 -1322.3398 0 185463 -1322.3398 -1322.3398 6.6006588e-08 2.389203e-06 1.5522709e-06 -3.7434541e-06 -1322.3398 0 Loop time of 2.76596 on 1 procs for 1103 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.25697294 -1322.33976019 -1322.33976019 Force two-norm initial, final = 12.029 5.3871e-09 Force max component initial, final = 11.2873 3.7918e-09 Final line search alpha, max atom move = 1 3.7918e-09 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0968 | 2.0968 | 2.0968 | 0.0 | 75.81 Neigh | 0.33742 | 0.33742 | 0.33742 | 0.0 | 12.20 Comm | 0.11468 | 0.11468 | 0.11468 | 0.0 | 4.15 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0013318 | 0.0013318 | 0.0013318 | 0.0 | 0.05 Other | | 0.2154 | | | 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: 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 = 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 : 185463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185463 -1322.9125 -1322.9125 -2849.828 -2568.9752 1846.4675 -7826.9764 -1322.9125 0 185500 -1322.9497 -1322.9497 647.74189 810.66181 1193.4043 -60.840433 -1322.9497 0 185600 -1322.9529 -1322.9529 43.345086 85.834903 -0.30639259 44.506748 -1322.9529 0 185700 -1322.9529 -1322.9529 -46.949856 -80.178965 -41.451307 -19.219296 -1322.9529 0 185800 -1322.9529 -1322.9529 3.5218997 6.8892962 -4.0144152 7.6908181 -1322.9529 0 185900 -1322.9529 -1322.9529 -0.25004013 1.1404792 2.3789263 -4.269526 -1322.9529 0 185985 -1322.9529 -1322.9529 0.45750749 -0.088347817 0.29494313 1.1659272 -1322.9529 0 Loop time of 1.9122 on 1 procs for 522 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.91247439 -1322.95292836 -1322.95292836 Force two-norm initial, final = 8.89451 0.00127841 Force max component initial, final = 7.92364 0.00118042 Final line search alpha, max atom move = 1 0.00118042 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.144 | 1.144 | 1.144 | 0.0 | 59.83 Neigh | 0.54049 | 0.54049 | 0.54049 | 0.0 | 28.27 Comm | 0.094608 | 0.094608 | 0.094608 | 0.0 | 4.95 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.03 Other | | 0.1323 | | | 6.92 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 236 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 : 185985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185985 -1323.21 -1323.21 -1303.024 -3051.3987 2571.4397 -3429.1132 -1323.21 0 186000 -1323.2166 -1323.2166 -396.81125 -621.05574 -425.5064 -143.8716 -1323.2166 0 186100 -1323.2179 -1323.2179 -15.948109 -51.553249 97.413049 -93.704129 -1323.2179 0 186200 -1323.2179 -1323.2179 -0.14506492 -3.4324396 0.34122315 2.6560217 -1323.2179 0 186300 -1323.2179 -1323.2179 0.63868816 0.057344415 0.78257398 1.0761461 -1323.2179 0 186400 -1323.2179 -1323.2179 -0.054011222 -0.078158214 -0.20888491 0.12500946 -1323.2179 0 186500 -1323.2179 -1323.2179 -0.0046068634 -0.011297307 -0.0059153425 0.003392059 -1323.2179 0 186600 -1323.2179 -1323.2179 -3.3569228e-05 -7.5702717e-06 -3.039499e-05 -6.2742421e-05 -1323.2179 0 186700 -1323.2179 -1323.2179 5.0070753e-07 4.8886178e-07 8.256929e-07 1.8756792e-07 -1323.2179 0 186760 -1323.2179 -1323.2179 -1.7201226e-08 1.3013172e-08 -5.3733796e-08 -1.0883056e-08 -1323.2179 0 Loop time of 1.87134 on 1 procs for 775 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.21002384 -1323.21791647 -1323.21791647 Force two-norm initial, final = 5.43378 8.31577e-11 Force max component initial, final = 3.47038 5.43618e-11 Final line search alpha, max atom move = 1 5.43618e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.411 | 1.411 | 1.411 | 0.0 | 75.40 Neigh | 0.20718 | 0.20718 | 0.20718 | 0.0 | 11.07 Comm | 0.075777 | 0.075777 | 0.075777 | 0.0 | 4.05 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.05 Other | | 0.1763 | | | 9.42 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: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 186760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186760 -1323.1394 -1323.1394 368.04275 -3111.8777 3094.6648 1121.3412 -1323.1394 0 186800 -1323.1408 -1323.1408 6.8252075 20.340192 -20.09332 20.228751 -1323.1408 0 186900 -1323.1408 -1323.1408 -0.40012091 -0.74502693 -0.19156602 -0.26376979 -1323.1408 0 187000 -1323.1408 -1323.1408 -0.3417479 -0.23945651 -0.21903746 -0.56674973 -1323.1408 0 187100 -1323.1408 -1323.1408 -0.39294589 -1.105301 0.021973049 -0.095509656 -1323.1408 0 187200 -1323.1408 -1323.1408 0.16349201 0.12016117 0.13251062 0.23780424 -1323.1408 0 187300 -1323.1408 -1323.1408 0.0097473938 0.023525071 0.016899208 -0.011182098 -1323.1408 0 187303 -1323.1408 -1323.1408 0.0025856212 0.01001496 0.012792745 -0.015050842 -1323.1408 0 Loop time of 1.46547 on 1 procs for 543 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 = -1323.13935582 -1323.14083483 -1323.14083483 Force two-norm initial, final = 4.5974 4.63496e-05 Force max component initial, final = 3.14891 1.52297e-05 Final line search alpha, max atom move = 1 1.52297e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1569 | 1.1569 | 1.1569 | 0.0 | 78.95 Neigh | 0.11631 | 0.11631 | 0.11631 | 0.0 | 7.94 Comm | 0.034285 | 0.034285 | 0.034285 | 0.0 | 2.34 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.04 Other | | 0.1572 | | | 10.72 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: 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 = 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 : 187303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187303 -1322.7277 -1322.7277 2078.3871 438.72341 222.58482 5573.8531 -1322.7277 0 187400 -1322.7454 -1322.7454 -24.834509 50.976071 -45.14623 -80.333367 -1322.7454 0 187500 -1322.7454 -1322.7454 -8.335276 -35.057977 -14.626546 24.678696 -1322.7454 0 187600 -1322.7454 -1322.7454 3.4444755 0.74050215 2.2763362 7.3165883 -1322.7454 0 187700 -1322.7454 -1322.7454 0.57259311 1.4625843 -0.26570935 0.52090436 -1322.7454 0 187800 -1322.7454 -1322.7454 -0.18448751 -0.15640439 -0.24350028 -0.15355785 -1322.7454 0 187900 -1322.7454 -1322.7454 0.018411978 0.0071151736 0.10685732 -0.058736563 -1322.7454 0 187909 -1322.7454 -1322.7454 -0.0076715123 -0.023112767 0.013119925 -0.013021696 -1322.7454 0 Loop time of 2.20523 on 1 procs for 606 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.72770349 -1322.74544135 -1322.74544135 Force two-norm initial, final = 5.92954 7.05636e-05 Force max component initial, final = 5.64039 2.33937e-05 Final line search alpha, max atom move = 1 2.33937e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3727 | 1.3727 | 1.3727 | 0.0 | 62.25 Neigh | 0.52447 | 0.52447 | 0.52447 | 0.0 | 23.78 Comm | 0.081582 | 0.081582 | 0.081582 | 0.0 | 3.70 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.03 Other | | 0.2256 | | | 10.23 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: 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 = 202 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 : 187909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187909 -1322.3254 -1322.3254 1989.0917 -2680.9056 2958.3806 5689.8002 -1322.3254 0 188000 -1322.3445 -1322.3445 -13.177043 -68.385211 38.386376 -9.5322931 -1322.3445 0 188100 -1322.3447 -1322.3447 -8.0023537 -23.951312 35.466352 -35.522101 -1322.3447 0 188200 -1322.3447 -1322.3447 2.8070635 2.1803059 3.3760298 2.8648549 -1322.3447 0 188300 -1322.3447 -1322.3447 1.0117376 -0.22741747 1.517611 1.7450191 -1322.3447 0 188400 -1322.3447 -1322.3447 -0.37321351 -0.74896041 -0.28067916 -0.090000953 -1322.3447 0 188500 -1322.3447 -1322.3447 -0.04237055 -0.0092719844 -0.058299804 -0.05953986 -1322.3447 0 188600 -1322.3447 -1322.3447 -0.0080602365 -0.010239194 0.012522413 -0.026463929 -1322.3447 0 188683 -1322.3447 -1322.3447 -0.0012785506 -0.00097569451 -0.0014931793 -0.0013667781 -1322.3447 0 Loop time of 2.44235 on 1 procs for 774 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.32538819 -1322.34468218 -1322.34468218 Force two-norm initial, final = 7.26709 2.38857e-06 Force max component initial, final = 5.75886 1.51136e-06 Final line search alpha, max atom move = 1 1.51136e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8447 | 1.8447 | 1.8447 | 0.0 | 75.53 Neigh | 0.26784 | 0.26784 | 0.26784 | 0.0 | 10.97 Comm | 0.091833 | 0.091833 | 0.091833 | 0.0 | 3.76 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.04 Other | | 0.2368 | | | 9.69 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: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 187 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 : 188683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188683 -1321.8068 -1321.8068 2673.5044 -2300.0983 2854.0989 7466.5126 -1321.8068 0 188700 -1321.8329 -1321.8329 -450.22725 1305.1092 -2112.5002 -543.2908 -1321.8329 0 188800 -1321.8375 -1321.8375 1.0883623 21.573475 5.6660951 -23.974483 -1321.8375 0 188900 -1321.8376 -1321.8376 -115.6833 -277.7104 -36.017409 -33.322097 -1321.8376 0 189000 -1321.8377 -1321.8377 -4.8292532 -6.4143226 -0.87213399 -7.201303 -1321.8377 0 189100 -1321.8377 -1321.8377 -0.21389633 -0.08007327 -0.21141469 -0.35020101 -1321.8377 0 189200 -1321.8377 -1321.8377 0.034832943 -0.055458143 0.042408693 0.11754828 -1321.8377 0 189300 -1321.8377 -1321.8377 -0.011964471 -0.05992669 0.077326933 -0.053293656 -1321.8377 0 189400 -1321.8377 -1321.8377 1.3459664e-05 1.6422933e-05 -9.527543e-07 2.4908813e-05 -1321.8377 0 189500 -1321.8377 -1321.8377 -4.9272114e-09 7.2613299e-08 5.3622627e-08 -1.4101756e-07 -1321.8377 0 189514 -1321.8377 -1321.8377 -2.4898946e-08 1.9130086e-07 -2.8523793e-07 1.9240231e-08 -1321.8377 0 Loop time of 2.05531 on 1 procs for 831 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.80675383 -1321.83765219 -1321.83765219 Force two-norm initial, final = 8.73727 3.73348e-10 Force max component initial, final = 7.55862 2.88799e-10 Final line search alpha, max atom move = 1 2.88799e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5591 | 1.5591 | 1.5591 | 0.0 | 75.86 Neigh | 0.23785 | 0.23785 | 0.23785 | 0.0 | 11.57 Comm | 0.07091 | 0.07091 | 0.07091 | 0.0 | 3.45 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.06 Other | | 0.1861 | | | 9.05 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: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 189514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189514 -1321.2842 -1321.2842 2738.075 -1981.0914 2532.9118 7662.4045 -1321.2842 0 189600 -1321.3161 -1321.3161 168.23612 -18.921647 445.67283 77.957194 -1321.3161 0 189700 -1321.3167 -1321.3167 2.4594832 -50.725143 -7.4726581 65.576251 -1321.3167 0 189800 -1321.3167 -1321.3167 -5.662718 -4.3704424 -5.5138201 -7.1038914 -1321.3167 0 189900 -1321.3167 -1321.3167 -0.38875977 0.46498275 0.4418023 -2.0730644 -1321.3167 0 190000 -1321.3167 -1321.3167 0.019642876 0.24560948 0.029941622 -0.21662248 -1321.3167 0 190100 -1321.3167 -1321.3167 -0.013933614 -0.01353283 -0.020118273 -0.0081497374 -1321.3167 0 190200 -1321.3167 -1321.3167 0.00050538823 -0.00056732892 -0.00027910451 0.0023625981 -1321.3167 0 190267 -1321.3167 -1321.3167 5.2434803e-07 -5.2875472e-05 5.295272e-05 1.4957954e-06 -1321.3167 0 Loop time of 2.15468 on 1 procs for 753 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.28420173 -1321.3167315 -1321.3167315 Force two-norm initial, final = 8.75115 7.64825e-08 Force max component initial, final = 7.75899 5.36306e-08 Final line search alpha, max atom move = 1 5.36306e-08 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6594 | 1.6594 | 1.6594 | 0.0 | 77.01 Neigh | 0.24051 | 0.24051 | 0.24051 | 0.0 | 11.16 Comm | 0.075557 | 0.075557 | 0.075557 | 0.0 | 3.51 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.05 Other | | 0.178 | | | 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: 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 = 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 : 190267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190267 -1320.8153 -1320.8153 2498.0915 -1623.6814 2096.0435 7021.9124 -1320.8153 0 190300 -1320.8402 -1320.8402 -216.45168 -640.74562 -160.08944 151.48002 -1320.8402 0 190400 -1320.8421 -1320.8421 25.509298 138.38861 73.366881 -135.2276 -1320.8421 0 190500 -1320.8422 -1320.8422 -21.220817 -14.118617 -43.413313 -6.1305194 -1320.8422 0 190600 -1320.8422 -1320.8422 -0.71538247 -1.0817172 -0.6453483 -0.4190819 -1320.8422 0 190700 -1320.8422 -1320.8422 1.5929497 1.3311665 2.9179362 0.52974636 -1320.8422 0 190800 -1320.8422 -1320.8422 0.10708893 -0.059848825 0.40346298 -0.022347363 -1320.8422 0 190900 -1320.8422 -1320.8422 -0.1799834 -0.21034881 -0.29161147 -0.03798994 -1320.8422 0 191000 -1320.8422 -1320.8422 0.013960484 0.017261414 0.0075067836 0.017113256 -1320.8422 0 191100 -1320.8422 -1320.8422 3.9814045e-05 0.0011111714 -0.0013229012 0.00033117195 -1320.8422 0 191179 -1320.8422 -1320.8422 -1.2519157e-05 -7.7150755e-06 -4.9686042e-06 -2.4873792e-05 -1320.8422 0 Loop time of 2.52124 on 1 procs for 912 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.81528933 -1320.84220146 -1320.84220146 Force two-norm initial, final = 7.9105 3.29599e-08 Force max component initial, final = 7.11239 2.51933e-08 Final line search alpha, max atom move = 1 2.51933e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7175 | 1.7175 | 1.7175 | 0.0 | 68.12 Neigh | 0.46637 | 0.46637 | 0.46637 | 0.0 | 18.50 Comm | 0.09275 | 0.09275 | 0.09275 | 0.0 | 3.68 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.05 Other | | 0.2432 | | | 9.65 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: 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 = 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 : 191179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191179 -1320.4304 -1320.4304 2102.2441 -1218.9558 1653.7568 5871.9312 -1320.4304 0 191200 -1320.4467 -1320.4467 709.74365 2544.4778 -25.291407 -389.95546 -1320.4467 0 191300 -1320.4489 -1320.4489 -20.788252 -80.457871 8.3248544 9.7682602 -1320.4489 0 191400 -1320.449 -1320.449 2.628291 4.4786104 1.0128093 2.3934533 -1320.449 0 191500 -1320.449 -1320.449 -0.33385921 -0.6566116 -0.98502527 0.64005926 -1320.449 0 191600 -1320.449 -1320.449 -1.6027098 -0.43420312 -1.7980443 -2.5758819 -1320.449 0 191700 -1320.449 -1320.449 -0.13221496 0.050865665 -0.15757151 -0.28993902 -1320.449 0 191800 -1320.449 -1320.449 -0.012342755 0.012180437 -0.02942001 -0.019788692 -1320.449 0 191835 -1320.449 -1320.449 0.0056721109 -0.0057089618 -0.007884648 0.030609942 -1320.449 0 Loop time of 1.419 on 1 procs for 656 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.4303512 -1320.44898397 -1320.44898397 Force two-norm initial, final = 6.55546 3.73382e-05 Force max component initial, final = 5.94911 3.10114e-05 Final line search alpha, max atom move = 1 3.10114e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99775 | 0.99775 | 0.99775 | 0.0 | 70.31 Neigh | 0.20762 | 0.20762 | 0.20762 | 0.0 | 14.63 Comm | 0.065341 | 0.065341 | 0.065341 | 0.0 | 4.60 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.06 Other | | 0.1473 | | | 10.38 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: 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 = 168 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 : 191835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191835 -1320.1466 -1320.1466 1566.4517 -842.32033 1188.7804 4352.8949 -1320.1466 0 191900 -1320.1567 -1320.1567 -357.9957 -517.75884 -115.02142 -441.20682 -1320.1567 0 192000 -1320.157 -1320.157 -7.578381 13.26263 -4.6465285 -31.351245 -1320.157 0 192100 -1320.157 -1320.157 -1.6604529 -2.3262792 -1.5968082 -1.0582713 -1320.157 0 192200 -1320.157 -1320.157 0.67455235 -1.3657055 0.76954823 2.6198143 -1320.157 0 192300 -1320.157 -1320.157 -0.032019425 0.29528955 0.040546404 -0.43189423 -1320.157 0 192400 -1320.157 -1320.157 -0.013087064 -0.017906856 0.020012238 -0.041366573 -1320.157 0 192500 -1320.157 -1320.157 -0.022444758 -0.0099394859 -0.018831984 -0.038562805 -1320.157 0 192525 -1320.157 -1320.157 -0.014685442 -0.021017244 0.0085168701 -0.031555953 -1320.157 0 Loop time of 1.63154 on 1 procs for 690 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.14664198 -1320.15699134 -1320.15699134 Force two-norm initial, final = 4.83854 6.04799e-05 Force max component initial, final = 4.41108 3.19772e-05 Final line search alpha, max atom move = 1 3.19772e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1772 | 1.1772 | 1.1772 | 0.0 | 72.15 Neigh | 0.23504 | 0.23504 | 0.23504 | 0.0 | 14.41 Comm | 0.051796 | 0.051796 | 0.051796 | 0.0 | 3.17 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.01702 | 0.01702 | 0.01702 | 0.0 | 1.04 Other | | 0.1503 | | | 9.21 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: 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 = 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 : 192525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192525 -1319.9709 -1319.9709 910.16534 -557.35194 644.95325 2642.8947 -1319.9709 0 192600 -1319.9748 -1319.9748 -79.252153 119.46912 -169.89753 -187.32805 -1319.9748 0 192700 -1319.9749 -1319.9749 -11.515817 -4.4270238 -1.1628685 -28.957559 -1319.9749 0 192800 -1319.9749 -1319.9749 -0.1032072 -1.7162056 0.51196829 0.89461573 -1319.9749 0 192900 -1319.9749 -1319.9749 -1.1631972 -3.1341631 1.1667894 -1.522218 -1319.9749 0 193000 -1319.9749 -1319.9749 -0.27337824 -0.2712539 0.036850088 -0.58573091 -1319.9749 0 193100 -1319.9749 -1319.9749 0.51973989 0.41792849 0.86305354 0.27823765 -1319.9749 0 193200 -1319.9749 -1319.9749 -0.038017532 -0.38688684 0.25560093 0.017233313 -1319.9749 0 193300 -1319.9749 -1319.9749 -0.0018339509 -0.0087040836 -0.0076197276 0.010821958 -1319.9749 0 193310 -1319.9749 -1319.9749 0.022877204 -0.00041474982 0.0283706 0.04067576 -1319.9749 0 Loop time of 1.62583 on 1 procs for 785 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.97091425 -1319.97490142 -1319.97490142 Force two-norm initial, final = 2.93201 6.65559e-05 Force max component initial, final = 2.67867 4.12259e-05 Final line search alpha, max atom move = 1 4.12259e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2005 | 1.2005 | 1.2005 | 0.0 | 73.84 Neigh | 0.22024 | 0.22024 | 0.22024 | 0.0 | 13.55 Comm | 0.05844 | 0.05844 | 0.05844 | 0.0 | 3.59 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.06 Other | | 0.1455 | | | 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: 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 = 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 : 193310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193310 -1319.9067 -1319.9067 323.62409 -199.5001 210.35787 960.0145 -1319.9067 0 193400 -1319.9072 -1319.9072 1.3768515 2.1071123 -0.49981821 2.5232606 -1319.9072 0 193500 -1319.9072 -1319.9072 -4.7651246 -0.15754346 -5.8888628 -8.2489676 -1319.9072 0 193600 -1319.9072 -1319.9072 0.48446993 0.56284589 0.501789 0.38877489 -1319.9072 0 193700 -1319.9072 -1319.9072 -0.23664221 -0.14237117 -0.42807071 -0.13948473 -1319.9072 0 193750 -1319.9072 -1319.9072 0.0019312887 0.040686263 0.014599677 -0.049492073 -1319.9072 0 Loop time of 1.18405 on 1 procs for 440 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.90666482 -1319.90721918 -1319.90721918 Force two-norm initial, final = 1.06181 6.85514e-05 Force max component initial, final = 0.973111 5.0167e-05 Final line search alpha, max atom move = 1 5.0167e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92407 | 0.92407 | 0.92407 | 0.0 | 78.04 Neigh | 0.096707 | 0.096707 | 0.096707 | 0.0 | 8.17 Comm | 0.062052 | 0.062052 | 0.062052 | 0.0 | 5.24 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.05 Other | | 0.1005 | | | 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: 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 = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193750 -1319.954 -1319.954 -213.42682 112.81185 -100.95389 -652.13841 -1319.954 0 193800 -1319.9543 -1319.9543 -12.118197 0.42913704 -31.178906 -5.6048219 -1319.9543 0 193900 -1319.9543 -1319.9543 0.10728044 0.52237673 -0.43148284 0.23094744 -1319.9543 0 194000 -1319.9543 -1319.9543 0.34958756 1.0448184 0.12767598 -0.12373168 -1319.9543 0 194100 -1319.9543 -1319.9543 0.24398777 0.77476033 -0.43582193 0.39302492 -1319.9543 0 194200 -1319.9543 -1319.9543 -0.16813966 0.31838841 -0.45086882 -0.37193858 -1319.9543 0 194300 -1319.9543 -1319.9543 -0.19941258 -0.3505002 -0.20632143 -0.04141612 -1319.9543 0 194400 -1319.9543 -1319.9543 0.14085911 0.31156586 0.11082894 0.00018251533 -1319.9543 0 194500 -1319.9543 -1319.9543 -0.0032005042 -0.0045361593 -0.02999197 0.024926616 -1319.9543 0 194600 -1319.9543 -1319.9543 -0.0012513419 -0.00080181138 -0.0037631923 0.00081097801 -1319.9543 0 194700 -1319.9543 -1319.9543 -0.00015311454 -0.00012166043 -0.00025482694 -8.285626e-05 -1319.9543 0 194800 -1319.9543 -1319.9543 -2.0179676e-07 -2.6952946e-08 -1.4583936e-07 -4.3259796e-07 -1319.9543 0 194852 -1319.9543 -1319.9543 1.7750811e-06 2.2306558e-06 1.8281457e-06 1.2664418e-06 -1319.9543 0 Loop time of 2.52922 on 1 procs for 1102 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 = -1319.95402439 -1319.95426785 -1319.95426785 Force two-norm initial, final = 0.707263 3.20968e-09 Force max component initial, final = 0.661059 2.26111e-09 Final line search alpha, max atom move = 1 2.26111e-09 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0435 | 2.0435 | 2.0435 | 0.0 | 80.79 Neigh | 0.11739 | 0.11739 | 0.11739 | 0.0 | 4.64 Comm | 0.078452 | 0.078452 | 0.078452 | 0.0 | 3.10 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.05 Other | | 0.2883 | | | 11.40 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: 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 = 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 : 194852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194852 -1320.1135 -1320.1135 -817.46634 437.2338 -596.7199 -2292.9129 -1320.1135 0 194900 -1320.1164 -1320.1164 13.804212 15.492817 270.53396 -244.61415 -1320.1164 0 195000 -1320.1165 -1320.1165 -1.6273356 0.68847397 -5.8631274 0.29264671 -1320.1165 0 195100 -1320.1165 -1320.1165 0.53909331 0.3741607 0.071949757 1.1711695 -1320.1165 0 195200 -1320.1165 -1320.1165 2.4083661 3.8666739 2.2995167 1.0589075 -1320.1165 0 195300 -1320.1165 -1320.1165 0.0067863518 -0.10446017 -0.058953858 0.18377308 -1320.1165 0 195400 -1320.1165 -1320.1165 0.0081469973 0.014776022 -0.012904554 0.022569524 -1320.1165 0 195500 -1320.1165 -1320.1165 0.0019805765 0.0037362743 -0.001055302 0.0032607573 -1320.1165 0 195600 -1320.1165 -1320.1165 -2.7698446e-05 -3.9671696e-05 -3.5348158e-05 -8.0754829e-06 -1320.1165 0 195700 -1320.1165 -1320.1165 9.6821721e-08 3.6144871e-08 1.2561603e-07 1.2870427e-07 -1320.1165 0 195779 -1320.1165 -1320.1165 -5.3251832e-09 -5.5183311e-09 -2.4220295e-09 -8.0351889e-09 -1320.1165 0 Loop time of 1.7815 on 1 procs for 927 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.11351066 -1320.11652828 -1320.11652828 Force two-norm initial, final = 2.5384 1.68276e-11 Force max component initial, final = 2.32422 8.14498e-12 Final line search alpha, max atom move = 1 8.14498e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3706 | 1.3706 | 1.3706 | 0.0 | 76.93 Neigh | 0.17975 | 0.17975 | 0.17975 | 0.0 | 10.09 Comm | 0.069281 | 0.069281 | 0.069281 | 0.0 | 3.89 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.06 Other | | 0.1606 | | | 9.02 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: 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 = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195779 -1320.3818 -1320.3818 -1311.7437 835.03835 -993.97353 -3776.296 -1320.3818 0 195800 -1320.3895 -1320.3895 -137.11893 -98.678002 -115.79284 -196.88593 -1320.3895 0 195900 -1320.3903 -1320.3903 48.712694 13.42553 63.318213 69.39434 -1320.3903 0 196000 -1320.3903 -1320.3903 -1.0387114 -7.2625252 1.3571918 2.7891992 -1320.3903 0 196100 -1320.3903 -1320.3903 -0.14299905 -0.010148808 -0.68193561 0.26308728 -1320.3903 0 196200 -1320.3903 -1320.3903 -0.37654004 -0.51070141 -0.17608628 -0.44283245 -1320.3903 0 196300 -1320.3903 -1320.3903 0.014100992 0.20005392 0.087129198 -0.24488014 -1320.3903 0 196343 -1320.3903 -1320.3903 -0.024284252 0.021189955 -0.23085749 0.13681478 -1320.3903 0 Loop time of 1.17298 on 1 procs for 564 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.38182762 -1320.39027104 -1320.39027104 Force two-norm initial, final = 4.20837 0.000287072 Force max component initial, final = 3.8275 0.000233958 Final line search alpha, max atom move = 1 0.000233958 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83993 | 0.83993 | 0.83993 | 0.0 | 71.61 Neigh | 0.17186 | 0.17186 | 0.17186 | 0.0 | 14.65 Comm | 0.060953 | 0.060953 | 0.060953 | 0.0 | 5.20 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.06 Other | | 0.09942 | | | 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 = 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 : 196343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196343 -1320.7509 -1320.7509 -1820.3252 1068.1848 -1397.4795 -5131.6808 -1320.7509 0 196400 -1320.7661 -1320.7661 -19.855042 -38.810383 216.09998 -236.85472 -1320.7661 0 196500 -1320.7668 -1320.7668 1.8189763 -6.552876 10.772498 1.2373068 -1320.7668 0 196600 -1320.7668 -1320.7668 -3.5038409 -1.1165773 -7.4692777 -1.9256676 -1320.7668 0 196700 -1320.7668 -1320.7668 -0.69217395 -0.86604193 -0.2463355 -0.96414442 -1320.7668 0 196800 -1320.7668 -1320.7668 0.17782554 -0.13967672 0.16339763 0.50975571 -1320.7668 0 196805 -1320.7668 -1320.7668 -0.056658149 -0.013808049 0.091236037 -0.24740243 -1320.7668 0 Loop time of 0.990349 on 1 procs for 462 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.75093134 -1320.76680873 -1320.76680873 Force two-norm initial, final = 5.71747 0.000281131 Force max component initial, final = 5.20049 0.000250726 Final line search alpha, max atom move = 1 0.000250726 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69994 | 0.69994 | 0.69994 | 0.0 | 70.68 Neigh | 0.17021 | 0.17021 | 0.17021 | 0.0 | 17.19 Comm | 0.032802 | 0.032802 | 0.032802 | 0.0 | 3.31 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.05 Other | | 0.08674 | | | 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: 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 = 137 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 : 196805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196805 -1321.206 -1321.206 -2234.121 1353.4357 -1809.7119 -6246.0869 -1321.206 0 196900 -1321.2295 -1321.2295 -74.343236 -174.93467 276.72502 -324.82005 -1321.2295 0 197000 -1321.2299 -1321.2299 -8.700756 11.531809 -37.534796 -0.09928118 -1321.2299 0 197100 -1321.2299 -1321.2299 1.7654889 -1.4419624 3.5116053 3.2268239 -1321.2299 0 197200 -1321.2299 -1321.2299 -0.33918545 -0.38219448 -0.10835618 -0.5270057 -1321.2299 0 197300 -1321.2299 -1321.2299 -0.097503238 -0.15646336 -0.155134 0.019087642 -1321.2299 0 197337 -1321.2299 -1321.2299 0.27717713 0.36780027 -0.16244339 0.62617452 -1321.2299 0 Loop time of 1.69832 on 1 procs for 532 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 = -1321.20604526 -1321.22985685 -1321.22985685 Force two-norm initial, final = 6.99619 0.000772106 Force max component initial, final = 6.32852 0.000634462 Final line search alpha, max atom move = 1 0.000634462 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1615 | 1.1615 | 1.1615 | 0.0 | 68.39 Neigh | 0.29287 | 0.29287 | 0.29287 | 0.0 | 17.24 Comm | 0.086589 | 0.086589 | 0.086589 | 0.0 | 5.10 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.04 Other | | 0.1565 | | | 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: 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 = 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 : 197337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197337 -1321.7189 -1321.7189 -2481.9164 1664.8356 -2170.7278 -6939.8571 -1321.7189 0 197400 -1321.7473 -1321.7473 58.645291 65.719575 64.795293 45.421005 -1321.7473 0 197500 -1321.7485 -1321.7485 112.84026 63.736175 190.74883 84.035773 -1321.7485 0 197600 -1321.7485 -1321.7485 -1.0997429 -1.5798157 -1.2894116 -0.4300013 -1321.7485 0 197700 -1321.7485 -1321.7485 -0.26188199 -0.94141591 -0.93115159 1.0869215 -1321.7485 0 197800 -1321.7485 -1321.7485 -0.26458257 -0.37616752 -0.18557153 -0.23200865 -1321.7485 0 197900 -1321.7485 -1321.7485 -0.078255482 -0.027581594 -0.12607341 -0.081111445 -1321.7485 0 198000 -1321.7485 -1321.7485 0.0061765847 -0.013999096 0.0003094887 0.032219361 -1321.7485 0 198024 -1321.7485 -1321.7485 0.042395386 0.041278194 0.0047643063 0.081143657 -1321.7485 0 Loop time of 1.4547 on 1 procs for 687 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.71890516 -1321.74853081 -1321.74853081 Force two-norm initial, final = 7.8488 0.00010258 Force max component initial, final = 7.02967 8.2198e-05 Final line search alpha, max atom move = 1 8.2198e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.09 | 1.09 | 1.09 | 0.0 | 74.93 Neigh | 0.19655 | 0.19655 | 0.19655 | 0.0 | 13.51 Comm | 0.046303 | 0.046303 | 0.046303 | 0.0 | 3.18 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.06 Other | | 0.1209 | | | 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: 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 = 161 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 : 198024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198024 -1322.2381 -1322.2381 -2405.29 2046.0825 -2486.0569 -6775.8955 -1322.2381 0 198100 -1322.267 -1322.267 -355.2905 -126.08778 -673.43146 -266.35227 -1322.267 0 198200 -1322.2676 -1322.2676 4.4539315 4.0886222 9.3723534 -0.099181111 -1322.2676 0 198300 -1322.2677 -1322.2677 -9.4905004 -24.187897 -29.420523 25.136918 -1322.2677 0 198400 -1322.2677 -1322.2677 0.86370898 0.58949265 1.6546142 0.34702007 -1322.2677 0 198500 -1322.2677 -1322.2677 -0.015291383 0.025015284 -0.06306305 -0.0078263833 -1322.2677 0 198600 -1322.2677 -1322.2677 0.41866211 0.35811275 0.28480602 0.61306757 -1322.2677 0 198700 -1322.2677 -1322.2677 0.31069896 0.46110873 0.35942362 0.11156452 -1322.2677 0 198800 -1322.2677 -1322.2677 0.050102212 0.026847469 -0.0059924929 0.12945166 -1322.2677 0 198882 -1322.2677 -1322.2677 0.0018251052 0.00036991221 0.0030937226 0.0020116807 -1322.2677 0 Loop time of 2.23343 on 1 procs for 858 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 = -1322.2381299 -1322.26767112 -1322.26767112 Force two-norm initial, final = 7.88706 1.39663e-05 Force max component initial, final = 6.86169 3.1324e-06 Final line search alpha, max atom move = 1 3.1324e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5492 | 1.5492 | 1.5492 | 0.0 | 69.36 Neigh | 0.35767 | 0.35767 | 0.35767 | 0.0 | 16.01 Comm | 0.095999 | 0.095999 | 0.095999 | 0.0 | 4.30 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.05 Other | | 0.2293 | | | 10.27 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: 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 = 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 : 198882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198882 -1322.6803 -1322.6803 -2010.8937 2350.051 -2710.4959 -5672.2361 -1322.6803 0 198900 -1322.6985 -1322.6985 -268.45025 -380.60592 -230.80001 -193.94483 -1322.6985 0 199000 -1322.7012 -1322.7012 161.02865 110.76351 221.2356 151.08684 -1322.7012 0 199100 -1322.7013 -1322.7013 1.7416757 1.6954265 1.7875662 1.7420343 -1322.7013 0 199200 -1322.7013 -1322.7013 0.56523691 0.88187597 0.20366773 0.61016703 -1322.7013 0 199300 -1322.7013 -1322.7013 0.080868152 0.16603594 0.20892692 -0.1323584 -1322.7013 0 199400 -1322.7013 -1322.7013 0.048722183 0.057056654 -0.014672301 0.1037822 -1322.7013 0 199500 -1322.7013 -1322.7013 0.0039191693 0.010569227 -0.012390272 0.013578552 -1322.7013 0 199600 -1322.7013 -1322.7013 0.0014411196 -0.023433964 0.010220083 0.017537239 -1322.7013 0 199700 -1322.7013 -1322.7013 0.0073964975 0.0039114817 0.010854554 0.0074234573 -1322.7013 0 199800 -1322.7013 -1322.7013 0.00011869421 -0.0091317321 0.0083864594 0.0011013554 -1322.7013 0 199900 -1322.7013 -1322.7013 -0.0016357178 -0.0030878998 -0.00034083316 -0.0014784203 -1322.7013 0 200000 -1322.7013 -1322.7013 0.00081668478 0.0006888318 0.00086806337 0.00089315918 -1322.7013 0 200078 -1322.7013 -1322.7013 -6.3468984e-08 -2.1138743e-10 -2.4089245e-07 5.0696883e-08 -1322.7013 0 Loop time of 2.86306 on 1 procs for 1196 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.68030709 -1322.70125599 -1322.70125599 Force two-norm initial, final = 7.02607 1.0952e-09 Force max component initial, final = 5.74252 2.43862e-10 Final line search alpha, max atom move = 1 2.43862e-10 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1832 | 2.1832 | 2.1832 | 0.0 | 76.26 Neigh | 0.22993 | 0.22993 | 0.22993 | 0.0 | 8.03 Comm | 0.11071 | 0.11071 | 0.11071 | 0.0 | 3.87 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.005945 | 0.005945 | 0.005945 | 0.0 | 0.21 Other | | 0.3329 | | | 11.63 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: 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 = 145 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 : 200078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200078 -1322.9294 -1322.9294 -1028.898 2672.7274 -2712.1298 -3047.2916 -1322.9294 0 200100 -1322.9354 -1322.9354 -191.8818 241.77213 -849.272 31.854478 -1322.9354 0 200200 -1322.9361 -1322.9361 5.92385 7.7662699 7.1987119 2.8065681 -1322.9361 0 200300 -1322.9361 -1322.9361 6.9645865 1.6352812 3.6004646 15.658014 -1322.9361 0 200400 -1322.9361 -1322.9361 -1.1118761 -2.8689746 5.9061829 -6.3728367 -1322.9361 0 200500 -1322.9361 -1322.9361 -1.4841225 -1.8597429 0.98910259 -3.5817272 -1322.9361 0 200600 -1322.9361 -1322.9361 -0.10647853 -0.18328334 -0.11858946 -0.017562791 -1322.9361 0 200635 -1322.9361 -1322.9361 0.00066045911 0.016149755 -0.01940226 0.0052338821 -1322.9361 0 Loop time of 1.26437 on 1 procs for 557 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.92937514 -1322.93612135 -1322.93612135 Force two-norm initial, final = 5.0363 3.32984e-05 Force max component initial, final = 3.08438 1.96399e-05 Final line search alpha, max atom move = 1 1.96399e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8868 | 0.8868 | 0.8868 | 0.0 | 70.14 Neigh | 0.2161 | 0.2161 | 0.2161 | 0.0 | 17.09 Comm | 0.053665 | 0.053665 | 0.053665 | 0.0 | 4.24 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.05 Other | | 0.107 | | | 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: 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 = 136 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200635 -1322.8622 -1322.8622 471.56357 2811.3535 -2506.0452 1109.3824 -1322.8622 0 200700 -1322.8632 -1322.8632 -4.8414875 -16.660268 -27.926973 30.062779 -1322.8632 0 200800 -1322.8632 -1322.8632 -1.5297499 0.16044893 -1.7336876 -3.016011 -1322.8632 0 200900 -1322.8632 -1322.8632 1.5466556 -0.025563085 1.9197684 2.7457616 -1322.8632 0 201000 -1322.8632 -1322.8632 0.23271183 0.0082157118 1.9555312 -1.2656114 -1322.8632 0 201100 -1322.8632 -1322.8632 -0.0044949188 -0.002389225 -0.027291451 0.01619592 -1322.8632 0 201159 -1322.8632 -1322.8632 1.6102176e-05 5.1310652e-05 0.00038072707 -0.0003837312 -1322.8632 0 Loop time of 0.928104 on 1 procs for 524 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 = -1322.86215561 -1322.86321386 -1322.86321386 Force two-norm initial, final = 3.98423 9.99196e-07 Force max component initial, final = 2.84526 3.88358e-07 Final line search alpha, max atom move = 1 3.88358e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70902 | 0.70902 | 0.70902 | 0.0 | 76.39 Neigh | 0.096103 | 0.096103 | 0.096103 | 0.0 | 10.35 Comm | 0.034947 | 0.034947 | 0.034947 | 0.0 | 3.77 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.07 Other | | 0.08729 | | | 9.41 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: 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 = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201159 -1322.4125 -1322.4125 2202.5216 2689.5037 -2086.7748 6004.8359 -1322.4125 0 201200 -1322.4323 -1322.4323 106.95267 268.7256 -17.993972 70.126382 -1322.4323 0 201300 -1322.4334 -1322.4334 -70.112106 -122.96067 -35.375361 -52.000285 -1322.4334 0 201400 -1322.4334 -1322.4334 8.2429537 20.338793 9.5506207 -5.1605528 -1322.4334 0 201500 -1322.4334 -1322.4334 -2.1076419 -0.94726077 -3.7485954 -1.6270696 -1322.4334 0 201600 -1322.4334 -1322.4334 0.43096129 0.11510897 0.61470531 0.56306958 -1322.4334 0 201700 -1322.4334 -1322.4334 0.68203951 1.2994864 0.28698386 0.45964823 -1322.4334 0 201800 -1322.4334 -1322.4334 0.18095717 0.36648332 0.034509322 0.14187888 -1322.4334 0 201900 -1322.4334 -1322.4334 0.008642573 0.053688567 0.03499723 -0.062758078 -1322.4334 0 202000 -1322.4334 -1322.4334 -0.00050467194 -0.0035285144 -0.0022700189 0.0042845175 -1322.4334 0 202100 -1322.4334 -1322.4334 -8.2191282e-05 -0.00017390193 -6.0334673e-05 -1.2337244e-05 -1322.4334 0 202200 -1322.4334 -1322.4334 -2.5839972e-06 -5.1766654e-06 -3.6805202e-06 1.1051941e-06 -1322.4334 0 202300 -1322.4334 -1322.4334 -4.4827196e-08 -2.0207193e-07 2.7455061e-07 -2.0696027e-07 -1322.4334 0 202358 -1322.4334 -1322.4334 6.8149925e-09 2.1978964e-08 1.7491936e-08 -1.9025923e-08 -1322.4334 0 Loop time of 2.77933 on 1 procs for 1199 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.41245869 -1322.43343248 -1322.43343248 Force two-norm initial, final = 7.24289 4.15067e-11 Force max component initial, final = 6.07753 2.22475e-11 Final line search alpha, max atom move = 1 2.22475e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2065 | 2.2065 | 2.2065 | 0.0 | 79.39 Neigh | 0.20973 | 0.20973 | 0.20973 | 0.0 | 7.55 Comm | 0.096351 | 0.096351 | 0.096351 | 0.0 | 3.47 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.0015156 | 0.0015156 | 0.0015156 | 0.0 | 0.05 Other | | 0.2649 | | | 9.53 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: 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 = 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 : 202358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202358 -1321.6256 -1321.6256 3927.3351 2274.1442 -1492.0352 10999.897 -1321.6256 0 202400 -1321.6868 -1321.6868 -497.78014 -1542.6411 -505.89809 555.1988 -1321.6868 0 202500 -1321.691 -1321.691 -2.7048726 26.61101 -19.837359 -14.888268 -1321.691 0 202600 -1321.6911 -1321.6911 -14.670765 -40.78969 8.6212639 -11.84387 -1321.6911 0 202700 -1321.6911 -1321.6911 1.4808643 12.063196 -7.3112617 -0.30934108 -1321.6911 0 202800 -1321.6911 -1321.6911 -1.2168913 -5.0760757 1.113309 0.31209292 -1321.6911 0 202900 -1321.6911 -1321.6911 0.0018163028 -0.014954877 -0.0068087443 0.027212529 -1321.6911 0 203000 -1321.6911 -1321.6911 0.085437771 0.27305619 0.27899924 -0.29574211 -1321.6911 0 203031 -1321.6911 -1321.6911 -0.022050576 -0.013707403 -0.076969503 0.024525177 -1321.6911 0 Loop time of 2.41095 on 1 procs for 673 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 = -1321.62564652 -1321.6911017 -1321.6911017 Force two-norm initial, final = 11.9865 9.87754e-05 Force max component initial, final = 11.1354 7.79537e-05 Final line search alpha, max atom move = 1 7.79537e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6342 | 1.6342 | 1.6342 | 0.0 | 67.78 Neigh | 0.38865 | 0.38865 | 0.38865 | 0.0 | 16.12 Comm | 0.14133 | 0.14133 | 0.14133 | 0.0 | 5.86 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.03 Other | | 0.2458 | | | 10.19 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: 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 = 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 : 203031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203031 -1320.6387 -1320.6387 5188.7124 1674.408 -904.41774 14796.147 -1320.6387 0 203100 -1320.7475 -1320.7475 -874.35565 -714.27306 -860.90425 -1047.8896 -1320.7475 0 203200 -1320.7497 -1320.7497 25.593175 116.57797 99.754734 -139.55318 -1320.7497 0 203300 -1320.7498 -1320.7498 -24.810015 -49.704242 -19.352109 -5.3736957 -1320.7498 0 203400 -1320.7498 -1320.7498 -1.544928 -0.33175134 -2.6426069 -1.6604258 -1320.7498 0 203500 -1320.7498 -1320.7498 -0.53983475 0.2873526 -2.1329944 0.22613752 -1320.7498 0 203600 -1320.7498 -1320.7498 -0.10881325 -0.11485854 0.25283054 -0.46441176 -1320.7498 0 203700 -1320.7498 -1320.7498 1.4362965 1.3853396 0.682225 2.241325 -1320.7498 0 203800 -1320.7498 -1320.7498 0.035189756 -0.086853992 0.036755626 0.15566763 -1320.7498 0 203900 -1320.7498 -1320.7498 -0.00040596936 -0.0002386349 -0.00054619285 -0.00043308033 -1320.7498 0 204000 -1320.7498 -1320.7498 -9.1983965e-06 -4.9984454e-05 -4.8852183e-07 2.2877787e-05 -1320.7498 0 204100 -1320.7498 -1320.7498 5.4169672e-08 4.4974413e-07 -9.0549062e-08 -1.9668605e-07 -1320.7498 0 204116 -1320.7498 -1320.7498 2.2494933e-08 5.0937921e-08 2.563448e-08 -9.0876037e-09 -1320.7498 0 Loop time of 2.87207 on 1 procs for 1085 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.63870818 -1320.7498009 -1320.7498009 Force two-norm initial, final = 15.7912 1.10116e-10 Force max component initial, final = 14.984 5.16149e-11 Final line search alpha, max atom move = 1 5.16149e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0279 | 2.0279 | 2.0279 | 0.0 | 70.61 Neigh | 0.40603 | 0.40603 | 0.40603 | 0.0 | 14.14 Comm | 0.14327 | 0.14327 | 0.14327 | 0.0 | 4.99 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 0.05 Other | | 0.2933 | | | 10.21 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 = 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 : 204116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204116 -1319.5959 -1319.5959 5679.1467 911.17347 -468.60661 16594.873 -1319.5959 0 204200 -1319.73 -1319.73 -141.23598 -843.4518 155.9779 263.76595 -1319.73 0 204300 -1319.7308 -1319.7308 27.314935 20.677237 41.908966 19.358601 -1319.7308 0 204400 -1319.7309 -1319.7309 -1.5003331 -26.970814 12.10956 10.360255 -1319.7309 0 204500 -1319.7309 -1319.7309 -0.83980218 -1.8673031 4.8521113 -5.5042148 -1319.7309 0 204600 -1319.7309 -1319.7309 -1.3291749 0.072236472 -4.672973 0.6132119 -1319.7309 0 204695 -1319.7309 -1319.7309 0.20619385 0.8905562 0.05449107 -0.32646572 -1319.7309 0 Loop time of 1.27567 on 1 procs for 579 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 = -1319.59585338 -1319.73087027 -1319.73087027 Force two-norm initial, final = 17.6044 0.00108291 Force max component initial, final = 16.8141 0.000902935 Final line search alpha, max atom move = 1 0.000902935 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88816 | 0.88816 | 0.88816 | 0.0 | 69.62 Neigh | 0.24825 | 0.24825 | 0.24825 | 0.0 | 19.46 Comm | 0.043966 | 0.043966 | 0.043966 | 0.0 | 3.45 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.05 Other | | 0.09448 | | | 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: 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 = 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 : 204695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204695 -1318.5913 -1318.5913 5673.3863 268.71117 -153.66957 16905.117 -1318.5913 0 204700 -1318.6786 -1318.6786 -9679.3116 -8641.9985 -8334.4351 -12061.501 -1318.6786 0 204800 -1318.727 -1318.727 -35.175134 -77.435877 21.730679 -49.820206 -1318.727 0 204900 -1318.7277 -1318.7277 36.144891 2.082415 127.94517 -21.592912 -1318.7277 0 205000 -1318.7277 -1318.7277 -5.6909623 9.1952696 -11.154699 -15.113458 -1318.7277 0 205100 -1318.7277 -1318.7277 -0.67283964 -5.438264 3.0688046 0.35094052 -1318.7277 0 205200 -1318.7277 -1318.7277 0.11286636 -0.15223609 0.4959464 -0.0051112357 -1318.7277 0 205252 -1318.7277 -1318.7277 -0.23466849 -0.31652201 -0.18830018 -0.19918327 -1318.7277 0 Loop time of 1.64416 on 1 procs for 557 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.59130671 -1318.72773371 -1318.72773371 Force two-norm initial, final = 17.8907 0.000479884 Force max component initial, final = 17.1381 0.000321112 Final line search alpha, max atom move = 1 0.000321112 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0848 | 1.0848 | 1.0848 | 0.0 | 65.98 Neigh | 0.37454 | 0.37454 | 0.37454 | 0.0 | 22.78 Comm | 0.063313 | 0.063313 | 0.063313 | 0.0 | 3.85 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.04 Other | | 0.1207 | | | 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: 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 = 193 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 : 205252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205252 -1317.6745 -1317.6745 5321.5662 -189.07749 -8.2412883 16162.017 -1317.6745 0 205300 -1317.7933 -1317.7933 -988.20367 -1108.7672 -762.93957 -1092.9042 -1317.7933 0 205400 -1317.7971 -1317.7971 45.448582 -35.638734 114.18862 57.795863 -1317.7971 0 205500 -1317.7971 -1317.7971 5.6271578 1.2898859 -1.7573407 17.348928 -1317.7971 0 205600 -1317.7972 -1317.7972 3.1696577 1.4109818 0.45213579 7.6458556 -1317.7972 0 205700 -1317.7972 -1317.7972 -0.66027211 -2.4586015 -0.62623661 1.1040218 -1317.7972 0 205800 -1317.7972 -1317.7972 0.60216179 1.4913347 -0.46710706 0.78225768 -1317.7972 0 205894 -1317.7972 -1317.7972 0.00068041995 -1.2072753e-05 -0.00804878 0.010102113 -1317.7972 0 Loop time of 1.63979 on 1 procs for 642 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.67453554 -1317.79716594 -1317.79716594 Force two-norm initial, final = 17.0856 3.15109e-05 Force max component initial, final = 16.3944 1.02469e-05 Final line search alpha, max atom move = 1 1.02469e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0517 | 1.0517 | 1.0517 | 0.0 | 64.14 Neigh | 0.39212 | 0.39212 | 0.39212 | 0.0 | 23.91 Comm | 0.061477 | 0.061477 | 0.061477 | 0.0 | 3.75 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.05 Other | | 0.1336 | | | 8.15 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: 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 = 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 : 205894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205894 -1316.8659 -1316.8659 4737.2073 -487.20382 52.977007 14645.849 -1316.8659 0 205900 -1316.9334 -1316.9334 -463.79105 -217.93906 179.63052 -1353.0646 -1316.9334 0 206000 -1316.966 -1316.966 185.17649 324.32095 469.24648 -238.03796 -1316.966 0 206100 -1316.9669 -1316.9669 3.3370694 2.0913277 -24.80403 32.72391 -1316.9669 0 206200 -1316.9669 -1316.9669 3.7518321 1.3504568 4.2956549 5.6093846 -1316.9669 0 206300 -1316.9669 -1316.9669 -0.10046672 7.5108226 -1.2105577 -6.6016652 -1316.9669 0 206400 -1316.9669 -1316.9669 0.45706162 0.95616842 0.90007505 -0.48505861 -1316.9669 0 206500 -1316.9669 -1316.9669 0.14827942 1.191007 0.28023086 -1.0263996 -1316.9669 0 206600 -1316.9669 -1316.9669 -1.5763815 -1.5071259 -0.5633106 -2.658708 -1316.9669 0 206700 -1316.9669 -1316.9669 -0.17062674 -0.079281756 -0.23876897 -0.19382948 -1316.9669 0 206800 -1316.9669 -1316.9669 0.0056586762 0.0105676 -0.001685713 0.008094142 -1316.9669 0 206900 -1316.9669 -1316.9669 -0.0038987417 -0.0006140947 0.011851692 -0.022933822 -1316.9669 0 206911 -1316.9669 -1316.9669 0.00019228849 0.00087484165 -0.0014277794 0.0011298033 -1316.9669 0 Loop time of 2.37826 on 1 procs for 1017 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.86592106 -1316.96693552 -1316.96693552 Force two-norm initial, final = 15.4847 3.48918e-06 Force max component initial, final = 14.8651 1.44985e-06 Final line search alpha, max atom move = 1 1.44985e-06 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7639 | 1.7639 | 1.7639 | 0.0 | 74.17 Neigh | 0.35302 | 0.35302 | 0.35302 | 0.0 | 14.84 Comm | 0.070095 | 0.070095 | 0.070095 | 0.0 | 2.95 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.05 Other | | 0.1897 | | | 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: 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 = 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 : 206911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206911 -1316.1712 -1316.1712 4175.7178 -547.42487 139.22717 12935.351 -1316.1712 0 207000 -1316.2489 -1316.2489 -98.683145 -196.59129 -77.145682 -22.312461 -1316.2489 0 207100 -1316.2494 -1316.2494 -9.332903 -19.675528 -0.010128015 -8.3130527 -1316.2494 0 207200 -1316.2495 -1316.2495 27.434499 43.011749 5.3323032 33.959444 -1316.2495 0 207300 -1316.2495 -1316.2495 -0.32955569 0.00097049839 -0.41401489 -0.57562268 -1316.2495 0 207400 -1316.2495 -1316.2495 0.014665803 0.011327861 0.0092603318 0.023409214 -1316.2495 0 207500 -1316.2495 -1316.2495 0.0003948486 0.00039258605 0.00065411672 0.00013784304 -1316.2495 0 207600 -1316.2495 -1316.2495 4.2344419e-06 1.2150979e-05 1.3223634e-05 -1.2671287e-05 -1316.2495 0 207615 -1316.2495 -1316.2495 -3.0727672e-07 8.4450639e-06 -2.6153709e-06 -6.7515231e-06 -1316.2495 0 Loop time of 1.33043 on 1 procs for 704 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.17116256 -1316.24945681 -1316.24945681 Force two-norm initial, final = 13.6695 1.14304e-08 Force max component initial, final = 13.136 8.58082e-09 Final line search alpha, max atom move = 1 8.58082e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97288 | 0.97288 | 0.97288 | 0.0 | 73.13 Neigh | 0.18311 | 0.18311 | 0.18311 | 0.0 | 13.76 Comm | 0.065345 | 0.065345 | 0.065345 | 0.0 | 4.91 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.06 Other | | 0.1081 | | | 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: 59569 ave 59569 max 59569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59569 Ave neighs/atom = 513.526 Neighbor list builds = 160 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 : 207615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207615 -1315.5877 -1315.5877 3450.789 -730.66861 133.78234 10949.253 -1315.5877 0 207700 -1315.6437 -1315.6437 -37.991663 144.02788 -440.08412 182.08125 -1315.6437 0 207800 -1315.6445 -1315.6445 -11.540763 -4.8538031 -17.890964 -11.877521 -1315.6445 0 207900 -1315.6446 -1315.6446 0.19069277 -1.3790108 3.2406747 -1.2895856 -1315.6446 0 208000 -1315.6446 -1315.6446 0.7761926 0.67385191 -0.0073503685 1.6620763 -1315.6446 0 208100 -1315.6446 -1315.6446 0.11807641 0.037004707 0.28299995 0.034224568 -1315.6446 0 208200 -1315.6446 -1315.6446 0.011890922 0.025608702 -0.011289744 0.021353808 -1315.6446 0 208300 -1315.6446 -1315.6446 0.00033225093 0.00032070681 0.00035473158 0.00032131438 -1315.6446 0 208399 -1315.6446 -1315.6446 4.3355739e-08 -1.7978119e-07 8.6707523e-08 2.2314088e-07 -1315.6446 0 Loop time of 1.49049 on 1 procs for 784 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 = -1315.58765475 -1315.64456086 -1315.64456086 Force two-norm initial, final = 11.5844 4.43811e-10 Force max component initial, final = 11.1246 2.26713e-10 Final line search alpha, max atom move = 1 2.26713e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0975 | 1.0975 | 1.0975 | 0.0 | 73.63 Neigh | 0.19556 | 0.19556 | 0.19556 | 0.0 | 13.12 Comm | 0.053885 | 0.053885 | 0.053885 | 0.0 | 3.62 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.06 Other | | 0.1425 | | | 9.56 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: 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 = 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 : 208399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208399 -1315.1103 -1315.1103 2845.6951 -644.05313 143.18122 9037.9571 -1315.1103 0 208400 -1315.1125 -1315.1125 -1899.0041 -2254.9438 -2015.1654 -1426.9031 -1315.1125 0 208500 -1315.1493 -1315.1493 -185.86466 -71.625098 -314.7312 -171.23768 -1315.1493 0 208600 -1315.1495 -1315.1495 -13.744253 -7.8771576 -55.155565 21.799963 -1315.1495 0 208700 -1315.1495 -1315.1495 0.015049181 -0.5397953 -0.13653083 0.72147367 -1315.1495 0 208800 -1315.1495 -1315.1495 0.74802543 0.13746901 0.84911481 1.2574925 -1315.1495 0 208900 -1315.1495 -1315.1495 0.23144876 0.42122789 0.27629004 -0.0031716572 -1315.1495 0 209000 -1315.1495 -1315.1495 0.030023374 -0.089591735 0.1072976 0.072364263 -1315.1495 0 209100 -1315.1495 -1315.1495 0.036886975 0.052838022 0.003401965 0.054420939 -1315.1495 0 209200 -1315.1495 -1315.1495 0.0004811412 -0.0018048342 0.0024704861 0.00077777179 -1315.1495 0 209300 -1315.1495 -1315.1495 4.0900738e-05 5.1229217e-05 7.2815107e-05 -1.3421097e-06 -1315.1495 0 209379 -1315.1495 -1315.1495 -2.1910588e-06 -5.5915322e-06 -4.0221371e-06 3.0404929e-06 -1315.1495 0 Loop time of 2.36199 on 1 procs for 980 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 = -1315.11028914 -1315.14948858 -1315.14948858 Force two-norm initial, final = 9.56145 8.28016e-09 Force max component initial, final = 9.18656 5.68573e-09 Final line search alpha, max atom move = 1 5.68573e-09 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.811 | 1.811 | 1.811 | 0.0 | 76.67 Neigh | 0.23037 | 0.23037 | 0.23037 | 0.0 | 9.75 Comm | 0.080842 | 0.080842 | 0.080842 | 0.0 | 3.42 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.05 Other | | 0.2385 | | | 10.10 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: 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 = 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 : 209379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209379 -1314.7343 -1314.7343 2161.0555 -660.99977 69.629174 7074.5371 -1314.7343 0 209400 -1314.7564 -1314.7564 139.70095 673.11348 -411.85863 157.84799 -1314.7564 0 209500 -1314.7589 -1314.7589 7.7056883 64.342335 24.366527 -65.591797 -1314.7589 0 209600 -1314.7589 -1314.7589 -1.6200676 -2.0841292 -3.0352422 0.25916869 -1314.7589 0 209700 -1314.7589 -1314.7589 -20.755877 -24.043055 -9.1444253 -29.08015 -1314.7589 0 209800 -1314.7589 -1314.7589 0.33804981 0.54316231 0.023455894 0.44753122 -1314.7589 0 209889 -1314.7589 -1314.7589 -0.23752166 -0.10271547 -0.36100641 -0.24884311 -1314.7589 0 Loop time of 1.26161 on 1 procs for 510 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 = -1314.73434504 -1314.75892687 -1314.75892687 Force two-norm initial, final = 7.49829 0.000476934 Force max component initial, final = 7.19346 0.00036717 Final line search alpha, max atom move = 1 0.00036717 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9123 | 0.9123 | 0.9123 | 0.0 | 72.31 Neigh | 0.20153 | 0.20153 | 0.20153 | 0.0 | 15.97 Comm | 0.038304 | 0.038304 | 0.038304 | 0.0 | 3.04 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.05 Other | | 0.1087 | | | 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: 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 = 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 : 209889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209889 -1314.4554 -1314.4554 1567.8878 -538.56342 20.147693 5222.0792 -1314.4554 0 209900 -1314.4664 -1314.4664 -286.78884 -93.896207 -363.18037 -403.28994 -1314.4664 0 210000 -1314.4691 -1314.4691 73.393091 27.275421 56.804216 136.09964 -1314.4691 0 210100 -1314.4691 -1314.4691 -12.809457 0.70958054 -45.82318 6.6852292 -1314.4691 0 210200 -1314.4691 -1314.4691 1.54995 3.7212078 -4.3968341 5.3254763 -1314.4691 0 210300 -1314.4691 -1314.4691 0.0057572619 -0.00038678673 0.012820342 0.0048382304 -1314.4691 0 210400 -1314.4691 -1314.4691 0.0029308939 0.0004155508 0.007016604 0.0013605269 -1314.4691 0 210444 -1314.4691 -1314.4691 0.026615483 0.021569108 0.035621683 0.022655658 -1314.4691 0 Loop time of 1.37278 on 1 procs for 555 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.45543793 -1314.46909105 -1314.46909105 Force two-norm initial, final = 5.54035 4.86442e-05 Force max component initial, final = 5.3114 3.62379e-05 Final line search alpha, max atom move = 1 3.62379e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95702 | 0.95702 | 0.95702 | 0.0 | 69.71 Neigh | 0.2297 | 0.2297 | 0.2297 | 0.0 | 16.73 Comm | 0.057989 | 0.057989 | 0.057989 | 0.0 | 4.22 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.06 Other | | 0.1271 | | | 9.26 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: 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 = 161 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 : 210444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210444 -1314.269 -1314.269 1079.1433 -347.24658 57.359942 3527.3165 -1314.269 0 210500 -1314.2749 -1314.2749 -25.971215 -28.863156 -33.506603 -15.543886 -1314.2749 0 210600 -1314.2752 -1314.2752 -20.118177 -62.696794 24.235729 -21.893467 -1314.2752 0 210700 -1314.2752 -1314.2752 0.74926106 0.89125827 0.93261604 0.42390888 -1314.2752 0 210800 -1314.2752 -1314.2752 -0.12363761 0.98265553 -0.9442841 -0.40928426 -1314.2752 0 210854 -1314.2752 -1314.2752 0.01723392 -0.016261834 0.042560561 0.025403034 -1314.2752 0 Loop time of 1.21508 on 1 procs for 410 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.26895917 -1314.2751806 -1314.2751806 Force two-norm initial, final = 3.73734 0.000166067 Force max component initial, final = 3.58841 4.33034e-05 Final line search alpha, max atom move = 1 4.33034e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87034 | 0.87034 | 0.87034 | 0.0 | 71.63 Neigh | 0.20239 | 0.20239 | 0.20239 | 0.0 | 16.66 Comm | 0.035673 | 0.035673 | 0.035673 | 0.0 | 2.94 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.04 Other | | 0.106 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 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 : 210854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210854 -1314.1726 -1314.1726 571.14504 -125.74842 48.847295 1790.3363 -1314.1726 0 210900 -1314.1742 -1314.1742 82.077924 66.449551 154.18576 25.598458 -1314.1742 0 211000 -1314.1743 -1314.1743 -3.2210697 5.4423176 -5.2072759 -9.8982509 -1314.1743 0 211100 -1314.1743 -1314.1743 0.35513771 -0.44907013 1.6318249 -0.11734163 -1314.1743 0 211200 -1314.1743 -1314.1743 0.2729043 0.44229476 1.4432748 -1.0668566 -1314.1743 0 211300 -1314.1743 -1314.1743 -0.42214613 -0.95859085 -0.74948898 0.44164143 -1314.1743 0 211333 -1314.1743 -1314.1743 0.10062047 0.027449947 0.19035436 0.084057112 -1314.1743 0 Loop time of 0.895941 on 1 procs for 479 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.17261114 -1314.1742819 -1314.1742819 Force two-norm initial, final = 1.89524 0.000466739 Force max component initial, final = 1.82161 0.000193693 Final line search alpha, max atom move = 1 0.000193693 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64096 | 0.64096 | 0.64096 | 0.0 | 71.54 Neigh | 0.14924 | 0.14924 | 0.14924 | 0.0 | 16.66 Comm | 0.031651 | 0.031651 | 0.031651 | 0.0 | 3.53 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.06 Other | | 0.07342 | | | 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: 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 = 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 : 211333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211333 -1314.1657 -1314.1657 101.57908 59.297794 22.807083 222.63236 -1314.1657 0 211400 -1314.1657 -1314.1657 -1.4835194 0.43223843 -4.1900947 -0.69270188 -1314.1657 0 211500 -1314.1657 -1314.1657 -0.0025008093 -0.039701553 -0.042800232 0.074999356 -1314.1657 0 211550 -1314.1657 -1314.1657 -0.26572844 -0.40680462 -0.1755425 -0.2148382 -1314.1657 0 Loop time of 0.493382 on 1 procs for 217 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.16567879 -1314.16569716 -1314.16569716 Force two-norm initial, final = 0.240322 0.000510423 Force max component initial, final = 0.226539 0.000413947 Final line search alpha, max atom move = 1 0.000413947 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38949 | 0.38949 | 0.38949 | 0.0 | 78.94 Neigh | 0.056501 | 0.056501 | 0.056501 | 0.0 | 11.45 Comm | 0.013116 | 0.013116 | 0.013116 | 0.0 | 2.66 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.05 Other | | 0.03398 | | | 6.89 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: 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 = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211550 -1314.2477 -1314.2477 -469.50867 95.53214 -47.837915 -1456.2202 -1314.2477 0 211600 -1314.2488 -1314.2488 3.5244031 76.671451 -75.150376 9.0521335 -1314.2488 0 211700 -1314.2488 -1314.2488 -1.0295074 -6.0921537 0.18463109 2.8190005 -1314.2488 0 211800 -1314.2488 -1314.2488 -0.44070071 -0.46120261 -0.088398456 -0.77250107 -1314.2488 0 211900 -1314.2488 -1314.2488 0.52093996 0.80714809 0.31114241 0.44452939 -1314.2488 0 212000 -1314.2488 -1314.2488 0.0021224704 -0.0024804265 0.013396061 -0.0045482235 -1314.2488 0 212100 -1314.2488 -1314.2488 0.00016615081 -5.3664243e-05 0.00045696334 9.5153314e-05 -1314.2488 0 212200 -1314.2488 -1314.2488 3.8144104e-06 4.0583971e-06 3.0263078e-06 4.3585262e-06 -1314.2488 0 212260 -1314.2488 -1314.2488 9.9473768e-07 1.7025884e-06 2.0435212e-07 1.0772726e-06 -1314.2488 0 Loop time of 1.41487 on 1 procs for 710 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 = -1314.24772232 -1314.24883774 -1314.24883774 Force two-norm initial, final = 1.53929 2.11945e-09 Force max component initial, final = 1.48179 1.73237e-09 Final line search alpha, max atom move = 1 1.73237e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.111 | 1.111 | 1.111 | 0.0 | 78.52 Neigh | 0.1225 | 0.1225 | 0.1225 | 0.0 | 8.66 Comm | 0.045877 | 0.045877 | 0.045877 | 0.0 | 3.24 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.06 Other | | 0.1344 | | | 9.50 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: 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 = 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 : 212260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212260 -1314.4194 -1314.4194 -924.73041 296.33439 -47.783111 -3022.7425 -1314.4194 0 212300 -1314.424 -1314.424 -91.14187 -21.046232 -189.97594 -62.40344 -1314.424 0 212400 -1314.4243 -1314.4243 3.0075154 -12.37926 18.677969 2.7238368 -1314.4243 0 212500 -1314.4243 -1314.4243 0.37036974 0.39255052 0.50468749 0.21387122 -1314.4243 0 212587 -1314.4243 -1314.4243 0.42328406 0.1566324 0.50465791 0.60856188 -1314.4243 0 Loop time of 0.794809 on 1 procs for 327 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 = -1314.41935963 -1314.42426812 -1314.42426812 Force two-norm initial, final = 3.2022 0.000870434 Force max component initial, final = 3.07562 0.000619207 Final line search alpha, max atom move = 1 0.000619207 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52563 | 0.52563 | 0.52563 | 0.0 | 66.13 Neigh | 0.1804 | 0.1804 | 0.1804 | 0.0 | 22.70 Comm | 0.033114 | 0.033114 | 0.033114 | 0.0 | 4.17 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.05 Other | | 0.0552 | | | 6.94 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: 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 = 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 : 212587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212587 -1314.6833 -1314.6833 -1407.2134 386.73933 -52.447277 -4555.9324 -1314.6833 0 212600 -1314.6924 -1314.6924 -193.23919 -157.31707 -150.36584 -272.03467 -1314.6924 0 212700 -1314.6946 -1314.6946 -14.163913 -14.555495 -21.930938 -6.0053054 -1314.6946 0 212800 -1314.6947 -1314.6947 -1.9850134 8.2432158 10.473361 -24.671617 -1314.6947 0 212900 -1314.6947 -1314.6947 -15.389314 -3.9508211 -30.776343 -11.440777 -1314.6947 0 213000 -1314.6947 -1314.6947 -0.39750826 -0.22809762 -0.2005763 -0.76385085 -1314.6947 0 213100 -1314.6947 -1314.6947 -0.5370744 -0.79904647 0.11113332 -0.92331004 -1314.6947 0 213200 -1314.6947 -1314.6947 -0.31257012 -0.26593156 -0.20588045 -0.46589833 -1314.6947 0 213257 -1314.6947 -1314.6947 0.24417162 0.042509506 0.14245393 0.54755143 -1314.6947 0 Loop time of 1.28884 on 1 procs for 670 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.6832847 -1314.69470092 -1314.69470092 Force two-norm initial, final = 4.82216 0.000706119 Force max component initial, final = 4.63502 0.000557054 Final line search alpha, max atom move = 1 0.000557054 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90152 | 0.90152 | 0.90152 | 0.0 | 69.95 Neigh | 0.22079 | 0.22079 | 0.22079 | 0.0 | 17.13 Comm | 0.046036 | 0.046036 | 0.046036 | 0.0 | 3.57 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.06 Other | | 0.1195 | | | 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: 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 = 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 : 213257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213257 -1315.0435 -1315.0435 -1910.868 465.63237 -97.444242 -6100.7922 -1315.0435 0 213300 -1315.0631 -1315.0631 473.01781 546.44422 416.237 456.37221 -1315.0631 0 213400 -1315.0643 -1315.0643 20.255902 27.255271 14.377507 19.134927 -1315.0643 0 213500 -1315.0643 -1315.0643 14.600244 25.076687 9.7797026 8.9443414 -1315.0643 0 213600 -1315.0643 -1315.0643 2.6131589 0.52385388 4.293223 3.0224 -1315.0643 0 213700 -1315.0643 -1315.0643 0.99434217 1.7429635 1.0807762 0.15928686 -1315.0643 0 213800 -1315.0643 -1315.0643 0.12198371 -0.37337741 -0.075079419 0.81440796 -1315.0643 0 213900 -1315.0643 -1315.0643 -0.0049384364 -0.082035989 0.11954757 -0.052326892 -1315.0643 0 214000 -1315.0643 -1315.0643 0.0026395168 0.0011960753 0.0034918858 0.0032305894 -1315.0643 0 214100 -1315.0643 -1315.0643 -7.6170425e-06 2.3748799e-05 -2.1345793e-05 -2.5254134e-05 -1315.0643 0 214145 -1315.0643 -1315.0643 2.5971046e-06 -7.3071493e-07 5.1596786e-06 3.3623501e-06 -1315.0643 0 Loop time of 1.97557 on 1 procs for 888 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.04353199 -1315.06432397 -1315.06432397 Force two-norm initial, final = 6.4526 6.52071e-09 Force max component initial, final = 6.20543 5.24687e-09 Final line search alpha, max atom move = 1 5.24687e-09 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5113 | 1.5113 | 1.5113 | 0.0 | 76.50 Neigh | 0.23057 | 0.23057 | 0.23057 | 0.0 | 11.67 Comm | 0.056584 | 0.056584 | 0.056584 | 0.0 | 2.86 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.06 Other | | 0.1757 | | | 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: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 Neighbor list builds = 174 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214145 -1315.5049 -1315.5049 -2352.5007 575.02243 -96.418191 -7536.1064 -1315.5049 0 214200 -1315.5363 -1315.5363 322.96772 477.20727 35.656311 456.03958 -1315.5363 0 214300 -1315.5377 -1315.5377 4.6114299 2.1553517 10.433374 1.2455644 -1315.5377 0 214400 -1315.5377 -1315.5377 3.723642 0.41024798 0.46975525 10.290923 -1315.5377 0 214500 -1315.5377 -1315.5377 -0.1258735 -0.16366632 -0.074622242 -0.13933194 -1315.5377 0 214600 -1315.5377 -1315.5377 0.045586618 -0.095244368 0.11589902 0.11610521 -1315.5377 0 214700 -1315.5377 -1315.5377 -0.001692287 -0.0014687574 -0.0018381285 -0.001769975 -1315.5377 0 214800 -1315.5377 -1315.5377 -4.4570492e-06 0.00017193734 -4.4892876e-05 -0.00014041561 -1315.5377 0 214900 -1315.5377 -1315.5377 -1.0953011e-06 4.6466979e-06 -6.2915703e-06 -1.641031e-06 -1315.5377 0 214943 -1315.5377 -1315.5377 7.291033e-08 7.0110588e-08 7.5872404e-08 7.2747999e-08 -1315.5377 0 Loop time of 2.57049 on 1 procs for 798 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.50494177 -1315.53767424 -1315.53767424 Force two-norm initial, final = 7.97582 2.45084e-10 Force max component initial, final = 7.66324 7.71289e-11 Final line search alpha, max atom move = 1 7.71289e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.934 | 1.934 | 1.934 | 0.0 | 75.24 Neigh | 0.30315 | 0.30315 | 0.30315 | 0.0 | 11.79 Comm | 0.069325 | 0.069325 | 0.069325 | 0.0 | 2.70 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.013248 | 0.013248 | 0.013248 | 0.0 | 0.52 Other | | 0.2505 | | | 9.74 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: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 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 : 214943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214943 -1316.0719 -1316.0719 -2876.1952 543.87212 -135.74355 -9036.7142 -1316.0719 0 215000 -1316.118 -1316.118 -123.28152 -80.691444 124.83167 -413.98479 -1316.118 0 215100 -1316.1197 -1316.1197 65.679277 75.346375 72.414623 49.276834 -1316.1197 0 215200 -1316.1197 -1316.1197 3.8949044 0.75816723 2.8736915 8.0528546 -1316.1197 0 215300 -1316.1197 -1316.1197 1.760956 -2.8426514 2.8308152 5.2947041 -1316.1197 0 215400 -1316.1197 -1316.1197 0.051094296 0.084355998 0.047343221 0.02158367 -1316.1197 0 215500 -1316.1197 -1316.1197 0.041095325 0.15490743 -0.067267989 0.035646534 -1316.1197 0 215547 -1316.1197 -1316.1197 -0.010449765 -0.007981092 -0.036804086 0.013435884 -1316.1197 0 Loop time of 1.46267 on 1 procs for 604 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.07194397 -1316.11970451 -1316.11970451 Force two-norm initial, final = 9.55329 6.64414e-05 Force max component initial, final = 9.18604 3.73985e-05 Final line search alpha, max atom move = 1 3.73985e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97465 | 0.97465 | 0.97465 | 0.0 | 66.64 Neigh | 0.31903 | 0.31903 | 0.31903 | 0.0 | 21.81 Comm | 0.059512 | 0.059512 | 0.059512 | 0.0 | 4.07 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.05 Other | | 0.1087 | | | 7.43 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: 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 = 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 : 215547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215547 -1316.7486 -1316.7486 -3339.3466 516.60555 -115.63506 -10419.01 -1316.7486 0 215600 -1316.8107 -1316.8107 64.301758 223.93034 -61.713359 30.688294 -1316.8107 0 215700 -1316.8136 -1316.8136 -32.335887 4.3870985 -85.591005 -15.803755 -1316.8136 0 215800 -1316.8136 -1316.8136 8.5137534 14.847264 1.8603901 8.833606 -1316.8136 0 215900 -1316.8136 -1316.8136 0.2866503 5.4449824 -1.9958036 -2.5892279 -1316.8136 0 216000 -1316.8136 -1316.8136 -0.0090226113 -0.25911208 0.2466191 -0.014574851 -1316.8136 0 216100 -1316.8136 -1316.8136 -0.53964415 -0.29565465 -1.2564305 -0.066847273 -1316.8136 0 216200 -1316.8136 -1316.8136 -0.12172157 -0.073008721 -0.22607871 -0.066077287 -1316.8136 0 216300 -1316.8136 -1316.8136 0.0081565529 0.014200333 0.029191085 -0.018921759 -1316.8136 0 216400 -1316.8136 -1316.8136 -5.2181222e-05 0.0025945114 -0.00072921535 -0.0020218397 -1316.8136 0 216500 -1316.8136 -1316.8136 -0.00016229345 -5.6791813e-05 0.00015536948 -0.00058545801 -1316.8136 0 216543 -1316.8136 -1316.8136 5.3891393e-06 4.0195208e-06 -1.7358318e-05 2.9506216e-05 -1316.8136 0 Loop time of 2.55619 on 1 procs for 996 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.74859342 -1316.81357649 -1316.81357649 Force two-norm initial, final = 11.0118 4.6071e-08 Force max component initial, final = 10.5868 2.99816e-08 Final line search alpha, max atom move = 1 2.99816e-08 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9858 | 1.9858 | 1.9858 | 0.0 | 77.69 Neigh | 0.23797 | 0.23797 | 0.23797 | 0.0 | 9.31 Comm | 0.092821 | 0.092821 | 0.092821 | 0.0 | 3.63 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.05 Other | | 0.2382 | | | 9.32 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: 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 = 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 : 216543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216543 -1317.5359 -1317.5359 -3810.8701 368.7587 -107.66532 -11693.704 -1317.5359 0 216600 -1317.6167 -1317.6167 664.2478 551.74985 -178.44611 1619.4397 -1317.6167 0 216700 -1317.6199 -1317.6199 -41.696447 -138.55075 2.9697155 10.491698 -1317.6199 0 216800 -1317.62 -1317.62 11.390068 9.2339794 2.4616233 22.4746 -1317.62 0 216900 -1317.62 -1317.62 -1.4530024 -2.7413054 -0.012855058 -1.6048466 -1317.62 0 217000 -1317.62 -1317.62 -1.3509031 -1.1908079 -2.1377898 -0.72411152 -1317.62 0 217100 -1317.62 -1317.62 0.061232747 0.19785822 0.83172455 -0.84588454 -1317.62 0 217108 -1317.62 -1317.62 -0.18576149 -0.28018849 -0.38010738 0.10301141 -1317.62 0 Loop time of 1.47695 on 1 procs for 565 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.53587142 -1317.61996868 -1317.61996868 Force two-norm initial, final = 12.3548 0.000682611 Force max component initial, final = 11.8764 0.000385862 Final line search alpha, max atom move = 1 0.000385862 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0491 | 1.0491 | 1.0491 | 0.0 | 71.03 Neigh | 0.21274 | 0.21274 | 0.21274 | 0.0 | 14.40 Comm | 0.098994 | 0.098994 | 0.098994 | 0.0 | 6.70 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.05 Other | | 0.1153 | | | 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: 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 = 198 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 : 217108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217108 -1318.4288 -1318.4288 -4155.6353 232.51331 7.3568068 -12706.776 -1318.4288 0 217200 -1318.5282 -1318.5282 -149.15525 -153.26835 -38.473243 -255.72414 -1318.5282 0 217300 -1318.5304 -1318.5304 62.93567 86.818848 69.297599 32.690563 -1318.5304 0 217400 -1318.5304 -1318.5304 2.0019973 9.7901568 -0.27854774 -3.5056172 -1318.5304 0 217500 -1318.5304 -1318.5304 11.731944 8.1167231 7.9369494 19.14216 -1318.5304 0 217600 -1318.5304 -1318.5304 1.3060755 4.936745 -0.98150624 -0.037012378 -1318.5304 0 217700 -1318.5304 -1318.5304 -0.16616912 0.061289134 -0.25296721 -0.30682929 -1318.5304 0 217800 -1318.5304 -1318.5304 -0.022242496 0.037636758 -0.053820065 -0.05054418 -1318.5304 0 217900 -1318.5304 -1318.5304 -0.00072793637 -0.0011886345 -0.00015345828 -0.00084171632 -1318.5304 0 218000 -1318.5304 -1318.5304 -0.0014766739 -0.0011977777 -0.0021874531 -0.001044791 -1318.5304 0 218100 -1318.5304 -1318.5304 -8.414341e-05 5.4433891e-05 -0.00015950442 -0.0001473597 -1318.5304 0 218200 -1318.5304 -1318.5304 -6.5511329e-07 -8.5569883e-07 -5.2417415e-07 -5.8546689e-07 -1318.5304 0 218300 -1318.5304 -1318.5304 -7.2293519e-08 -1.9096323e-07 -3.6473771e-09 -2.2269952e-08 -1318.5304 0 218312 -1318.5304 -1318.5304 -1.9995638e-07 -2.3130124e-07 -1.7275398e-07 -1.9581391e-07 -1318.5304 0 Loop time of 2.97487 on 1 procs for 1204 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.42876563 -1318.53039872 -1318.53039872 Force two-norm initial, final = 13.4289 3.80286e-10 Force max component initial, final = 12.8984 2.34631e-10 Final line search alpha, max atom move = 1 2.34631e-10 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2687 | 2.2687 | 2.2687 | 0.0 | 76.26 Neigh | 0.33666 | 0.33666 | 0.33666 | 0.0 | 11.32 Comm | 0.11129 | 0.11129 | 0.11129 | 0.0 | 3.74 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Modify | 0.0015099 | 0.0015099 | 0.0015099 | 0.0 | 0.05 Other | | 0.2563 | | | 8.62 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: 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 = 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 : 218312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218312 -1319.4058 -1319.4058 -4449.7596 -129.27137 136.7425 -13356.75 -1319.4058 0 218400 -1319.5191 -1319.5191 129.62152 361.52103 38.35939 -11.015843 -1319.5191 0 218500 -1319.5203 -1319.5203 -42.676889 -17.413659 -14.623913 -95.993094 -1319.5203 0 218600 -1319.5204 -1319.5204 17.394172 9.2329596 4.1689533 38.780604 -1319.5204 0 218700 -1319.5204 -1319.5204 -2.1336781 0.31361012 -9.552464 2.8378197 -1319.5204 0 218800 -1319.5204 -1319.5204 0.10785184 0.046576935 -0.096561944 0.37354052 -1319.5204 0 218900 -1319.5204 -1319.5204 0.0054856332 0.030369977 -0.026257676 0.012344599 -1319.5204 0 219000 -1319.5204 -1319.5204 6.7401124e-05 0.00035100288 -2.9197711e-05 -0.0001196018 -1319.5204 0 219073 -1319.5204 -1319.5204 1.4170763e-06 4.6550411e-07 3.2408479e-06 5.4487675e-07 -1319.5204 0 Loop time of 1.92675 on 1 procs for 761 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.40578305 -1319.52043688 -1319.52043688 Force two-norm initial, final = 14.1236 6.6429e-09 Force max component initial, final = 13.5504 3.28608e-09 Final line search alpha, max atom move = 1 3.28608e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3545 | 1.3545 | 1.3545 | 0.0 | 70.30 Neigh | 0.28005 | 0.28005 | 0.28005 | 0.0 | 14.54 Comm | 0.10202 | 0.10202 | 0.10202 | 0.0 | 5.30 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.05 Other | | 0.1891 | | | 9.82 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: 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 = 208 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 : 219073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219073 -1320.4219 -1320.4219 -4524.8718 -579.95147 350.64759 -13345.311 -1320.4219 0 219100 -1320.5271 -1320.5271 -27.122498 154.46008 -1239.2845 1003.4569 -1320.5271 0 219200 -1320.5383 -1320.5383 64.932185 98.569833 50.934759 45.291964 -1320.5383 0 219300 -1320.5385 -1320.5385 17.777372 36.359338 18.560486 -1.5877073 -1320.5385 0 219400 -1320.5386 -1320.5386 -13.923514 -32.684347 13.251352 -22.337549 -1320.5386 0 219500 -1320.5386 -1320.5386 6.7657065 16.503666 -0.98340386 4.7768571 -1320.5386 0 219600 -1320.5386 -1320.5386 0.3728506 0.53053127 0.86478506 -0.27676452 -1320.5386 0 219700 -1320.5386 -1320.5386 0.19753225 -0.10100695 0.4503671 0.2432366 -1320.5386 0 219794 -1320.5386 -1320.5386 0.10009519 0.1598088 0.17158638 -0.031109595 -1320.5386 0 Loop time of 2.4158 on 1 procs for 721 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.42185744 -1320.53856388 -1320.53856388 Force two-norm initial, final = 14.1374 0.000275975 Force max component initial, final = 13.5308 0.000173878 Final line search alpha, max atom move = 1 0.000173878 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6009 | 1.6009 | 1.6009 | 0.0 | 66.27 Neigh | 0.49598 | 0.49598 | 0.49598 | 0.0 | 20.53 Comm | 0.094251 | 0.094251 | 0.094251 | 0.0 | 3.90 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.04 Other | | 0.2236 | | | 9.26 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: 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 = 286 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 : 219794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219794 -1321.3991 -1321.3991 -4299.4385 -1172.0165 666.87937 -12393.178 -1321.3991 0 219800 -1321.4674 -1321.4674 198.42762 -521.43839 758.7349 357.98634 -1321.4674 0 219900 -1321.5001 -1321.5001 -145.16019 -598.88128 110.52446 52.876233 -1321.5001 0 220000 -1321.5006 -1321.5006 1.0784049 15.176084 -2.7482147 -9.1926549 -1321.5006 0 220100 -1321.5006 -1321.5006 2.4905247 9.345431 -8.0534566 6.1795996 -1321.5006 0 220200 -1321.5006 -1321.5006 -2.0686798 -4.3867521 -0.61754298 -1.2017444 -1321.5006 0 220300 -1321.5006 -1321.5006 -0.23806708 -0.021450552 -0.87429116 0.18154049 -1321.5006 0 220400 -1321.5006 -1321.5006 -0.55427282 -0.95707374 -0.51234107 -0.19340364 -1321.5006 0 220500 -1321.5006 -1321.5006 0.42386222 0.41189544 0.53130309 0.32838813 -1321.5006 0 220511 -1321.5006 -1321.5006 0.21519459 0.50001845 0.10496278 0.040602528 -1321.5006 0 Loop time of 2.13171 on 1 procs for 717 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.39906262 -1321.50057371 -1321.50057371 Force two-norm initial, final = 13.1915 0.000561374 Force max component initial, final = 12.5582 0.000506367 Final line search alpha, max atom move = 1 0.000506367 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3854 | 1.3854 | 1.3854 | 0.0 | 64.99 Neigh | 0.43875 | 0.43875 | 0.43875 | 0.0 | 20.58 Comm | 0.098863 | 0.098863 | 0.098863 | 0.0 | 4.64 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.05 Other | | 0.2075 | | | 9.73 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: 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 = 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 : 220511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220511 -1322.2216 -1322.2216 -3551.9404 -1792.4898 1181.157 -10044.488 -1322.2216 0 220600 -1322.2881 -1322.2881 -244.73342 -25.633425 -780.26364 71.696805 -1322.2881 0 220700 -1322.2883 -1322.2883 3.8409745 6.7825638 1.19052 3.5498396 -1322.2883 0 220800 -1322.2883 -1322.2883 5.7485401 -5.0807857 7.9457775 14.380629 -1322.2883 0 220900 -1322.2883 -1322.2883 4.3300383 7.7958982 2.4868249 2.7073919 -1322.2883 0 221000 -1322.2883 -1322.2883 0.40923295 0.59854703 0.31750651 0.31164532 -1322.2883 0 221100 -1322.2883 -1322.2883 0.10045951 -0.036025274 0.20183074 0.13557307 -1322.2883 0 221200 -1322.2883 -1322.2883 0.40792369 0.34984423 0.60331879 0.27060806 -1322.2883 0 221300 -1322.2883 -1322.2883 0.32013711 0.23280723 0.52285508 0.20474903 -1322.2883 0 221400 -1322.2883 -1322.2883 -0.001491354 -0.0011598908 -0.0021504508 -0.0011637205 -1322.2883 0 221500 -1322.2883 -1322.2883 -0.00038946022 -0.00028738253 -0.00019585762 -0.00068514052 -1322.2883 0 221600 -1322.2883 -1322.2883 8.5400893e-06 1.66607e-05 1.5403046e-05 -6.4434783e-06 -1322.2883 0 221662 -1322.2883 -1322.2883 2.1527562e-07 4.9837165e-07 7.701662e-08 7.0438585e-08 -1322.2883 0 Loop time of 3.41953 on 1 procs for 1151 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.22162953 -1322.28830024 -1322.28830024 Force two-norm initial, final = 10.8655 5.57569e-10 Force max component initial, final = 10.173 5.04532e-10 Final line search alpha, max atom move = 1 5.04532e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6948 | 2.6948 | 2.6948 | 0.0 | 78.81 Neigh | 0.31972 | 0.31972 | 0.31972 | 0.0 | 9.35 Comm | 0.12121 | 0.12121 | 0.12121 | 0.0 | 3.54 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 0.04 Other | | 0.2822 | | | 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: 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 = 194 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 : 221662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221662 -1322.7562 -1322.7562 -2340.7308 -2391.5675 1766.3612 -6396.9859 -1322.7562 0 221700 -1322.7809 -1322.7809 119.91705 65.429604 68.091752 226.22978 -1322.7809 0 221800 -1322.7824 -1322.7824 -84.511716 126.23985 -202.37908 -177.39592 -1322.7824 0 221900 -1322.7827 -1322.7827 -3.28442 -0.5694271 7.4976131 -16.781446 -1322.7827 0 222000 -1322.7827 -1322.7827 -0.4286133 -0.028381389 -1.5797983 0.32233977 -1322.7827 0 222100 -1322.7827 -1322.7827 -0.044926875 0.028982589 0.011774433 -0.17553765 -1322.7827 0 222200 -1322.7827 -1322.7827 0.053797071 0.066025141 0.022761337 0.072604736 -1322.7827 0 222300 -1322.7827 -1322.7827 0.0098270593 0.018778722 0.010271834 0.00043062191 -1322.7827 0 222400 -1322.7827 -1322.7827 -0.00017953877 -0.0002881142 -0.00029316366 4.2661553e-05 -1322.7827 0 222500 -1322.7827 -1322.7827 -5.2244471e-07 -6.4367086e-07 -3.2950177e-07 -5.941615e-07 -1322.7827 0 222506 -1322.7827 -1322.7827 -3.21434e-07 2.3717568e-08 -5.9939787e-07 -3.8862172e-07 -1322.7827 0 Loop time of 2.17922 on 1 procs for 844 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 = -1322.7561785 -1322.78266086 -1322.78266086 Force two-norm initial, final = 7.41902 7.96197e-10 Force max component initial, final = 6.47621 6.06582e-10 Final line search alpha, max atom move = 1 6.06582e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6195 | 1.6195 | 1.6195 | 0.0 | 74.31 Neigh | 0.25324 | 0.25324 | 0.25324 | 0.0 | 11.62 Comm | 0.11676 | 0.11676 | 0.11676 | 0.0 | 5.36 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.05 Other | | 0.1885 | | | 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: 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 = 170 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222506 -1322.9207 -1322.9207 -775.93991 -2804.9259 2411.047 -1933.9409 -1322.9207 0 222600 -1322.9233 -1322.9233 -22.686974 0.73705951 -5.7806062 -63.017376 -1322.9233 0 222700 -1322.9233 -1322.9233 -0.98802241 -4.0577328 -4.7038824 5.7975479 -1322.9233 0 222800 -1322.9233 -1322.9233 1.3603572 -0.8550634 1.1866095 3.7495256 -1322.9233 0 222900 -1322.9233 -1322.9233 0.093806797 0.30376004 0.31833935 -0.340679 -1322.9233 0 223000 -1322.9233 -1322.9233 -0.045053048 0.034449911 -0.045329258 -0.1242798 -1322.9233 0 223100 -1322.9233 -1322.9233 6.5753119e-07 3.0084368e-05 -1.7944622e-05 -1.0167152e-05 -1322.9233 0 223178 -1322.9233 -1322.9233 -6.5540689e-08 -7.876308e-09 -3.1164679e-08 -1.5758108e-07 -1322.9233 0 Loop time of 1.52319 on 1 procs for 672 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.92071557 -1322.92328939 -1322.92328939 Force two-norm initial, final = 4.26335 1.99436e-10 Force max component initial, final = 2.83896 1.59495e-10 Final line search alpha, max atom move = 1 1.59495e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1378 | 1.1378 | 1.1378 | 0.0 | 74.70 Neigh | 0.18776 | 0.18776 | 0.18776 | 0.0 | 12.33 Comm | 0.053844 | 0.053844 | 0.053844 | 0.0 | 3.53 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.06 Other | | 0.1426 | | | 9.36 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 223178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223178 -1322.7375 -1322.7375 871.76344 -2807.7266 2852.9765 2570.0404 -1322.7375 0 223200 -1322.7416 -1322.7416 429.30983 188.87098 728.9973 370.06121 -1322.7416 0 223300 -1322.742 -1322.742 112.71096 101.94179 -2.0486417 238.23973 -1322.742 0 223400 -1322.7421 -1322.7421 0.9633103 0.95541303 1.1282633 0.80625455 -1322.7421 0 223500 -1322.7421 -1322.7421 0.048903986 0.084396669 -0.15565383 0.21796912 -1322.7421 0 223600 -1322.7421 -1322.7421 -0.0094001467 0.05376175 -0.1111518 0.029189613 -1322.7421 0 223700 -1322.7421 -1322.7421 -0.0059743641 -0.020485114 -0.0075440999 0.010106121 -1322.7421 0 223800 -1322.7421 -1322.7421 0.0052938817 0.0068058777 0.01465878 -0.0055830125 -1322.7421 0 223900 -1322.7421 -1322.7421 -7.9627063e-05 0.0087713517 0.0072973516 -0.016307584 -1322.7421 0 223904 -1322.7421 -1322.7421 3.8597535e-06 -0.00072926406 0.0005422388 0.00019860452 -1322.7421 0 Loop time of 1.62666 on 1 procs for 726 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.73750557 -1322.74206977 -1322.74206977 Force two-norm initial, final = 4.88413 2.79033e-06 Force max component initial, final = 2.88736 7.38283e-07 Final line search alpha, max atom move = 1 7.38283e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.26 | 1.26 | 1.26 | 0.0 | 77.46 Neigh | 0.14033 | 0.14033 | 0.14033 | 0.0 | 8.63 Comm | 0.069035 | 0.069035 | 0.069035 | 0.0 | 4.24 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.06 Other | | 0.1561 | | | 9.59 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: 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 = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223904 -1322.2807 -1322.2807 2299.8785 452.53739 135.08402 6312.0141 -1322.2807 0 224000 -1322.3028 -1322.3028 34.553212 175.75553 -90.377108 18.281217 -1322.3028 0 224100 -1322.3029 -1322.3029 -16.252849 5.3604068 -48.546789 -5.5721666 -1322.3029 0 224200 -1322.3029 -1322.3029 5.6022083 3.3133902 12.800899 0.69233526 -1322.3029 0 224300 -1322.3029 -1322.3029 -0.30926776 0.62098564 1.0866076 -2.6353965 -1322.3029 0 224400 -1322.3029 -1322.3029 -0.057061543 -0.23200366 -0.070337585 0.13115662 -1322.3029 0 224500 -1322.3029 -1322.3029 0.32541497 0.22585289 0.35680547 0.39358654 -1322.3029 0 224600 -1322.3029 -1322.3029 -0.047766031 0.01719442 -0.021409371 -0.13908314 -1322.3029 0 224700 -1322.3029 -1322.3029 0.0005752541 0.00073703939 -8.4787981e-05 0.0010735109 -1322.3029 0 224800 -1322.3029 -1322.3029 1.7197092e-06 2.9549134e-06 5.2036557e-06 -2.9994415e-06 -1322.3029 0 224829 -1322.3029 -1322.3029 2.5441339e-08 1.6361674e-08 1.4985909e-08 4.4976433e-08 -1322.3029 0 Loop time of 2.04553 on 1 procs for 925 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.28070819 -1322.30293996 -1322.30293996 Force two-norm initial, final = 6.70499 6.96272e-11 Force max component initial, final = 6.38863 4.55198e-11 Final line search alpha, max atom move = 1 4.55198e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5272 | 1.5272 | 1.5272 | 0.0 | 74.66 Neigh | 0.22967 | 0.22967 | 0.22967 | 0.0 | 11.23 Comm | 0.096286 | 0.096286 | 0.096286 | 0.0 | 4.71 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0013244 | 0.0013244 | 0.0013244 | 0.0 | 0.06 Other | | 0.1908 | | | 9.33 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: 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 = 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 : 224829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224829 -1321.8052 -1321.8052 2421.137 -2348.026 2686.6909 6924.746 -1321.8052 0 224900 -1321.8317 -1321.8317 353.442 420.00598 57.816349 582.50366 -1321.8317 0 225000 -1321.8322 -1321.8322 -9.9180921 -27.18323 27.490938 -30.061984 -1321.8322 0 225100 -1321.8322 -1321.8322 -6.1012092 -7.0684729 -10.892844 -0.34231099 -1321.8322 0 225200 -1321.8322 -1321.8322 1.8388215 2.1816735 2.8432075 0.49158351 -1321.8322 0 225300 -1321.8322 -1321.8322 -0.057975297 -0.024003964 -0.098192008 -0.051729919 -1321.8322 0 225400 -1321.8322 -1321.8322 -0.0072744859 -0.02552546 0.18047848 -0.17677647 -1321.8322 0 225422 -1321.8322 -1321.8322 0.020860106 0.035983927 -0.0073159217 0.033912312 -1321.8322 0 Loop time of 1.74387 on 1 procs for 593 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.80520027 -1321.83221494 -1321.83221494 Force two-norm initial, final = 8.18048 6.47096e-05 Force max component initial, final = 7.01036 3.64449e-05 Final line search alpha, max atom move = 1 3.64449e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3017 | 1.3017 | 1.3017 | 0.0 | 74.65 Neigh | 0.22168 | 0.22168 | 0.22168 | 0.0 | 12.71 Comm | 0.067727 | 0.067727 | 0.067727 | 0.0 | 3.88 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.04 Other | | 0.1519 | | | 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: 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 = 167 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 : 225422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225422 -1321.2504 -1321.2504 2809.3196 -2142.729 2504.7811 8065.9068 -1321.2504 0 225500 -1321.2859 -1321.2859 -281.12078 -602.30652 -178.54581 -62.510002 -1321.2859 0 225600 -1321.2864 -1321.2864 -60.524619 -75.960844 -3.5397353 -102.07328 -1321.2864 0 225700 -1321.2865 -1321.2865 1.2666118 7.6201266 -7.8216265 4.0013353 -1321.2865 0 225800 -1321.2865 -1321.2865 0.30066675 0.680575 0.9817539 -0.76032865 -1321.2865 0 225900 -1321.2865 -1321.2865 -0.026276159 0.093213304 -0.21272495 0.040683168 -1321.2865 0 226000 -1321.2865 -1321.2865 -0.00091059058 0.00082943125 0.00080810654 -0.0043693095 -1321.2865 0 226050 -1321.2865 -1321.2865 0.0018728191 -0.0022483331 -0.00017284107 0.0080396314 -1321.2865 0 Loop time of 1.94672 on 1 procs for 628 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.25042162 -1321.28647148 -1321.28647148 Force two-norm initial, final = 9.18194 8.60592e-06 Force max component initial, final = 8.1676 8.1405e-06 Final line search alpha, max atom move = 1 8.1405e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2564 | 1.2564 | 1.2564 | 0.0 | 64.54 Neigh | 0.40797 | 0.40797 | 0.40797 | 0.0 | 20.96 Comm | 0.095243 | 0.095243 | 0.095243 | 0.0 | 4.89 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.04 Other | | 0.1861 | | | 9.56 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: 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 = 181 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 : 226050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226050 -1320.7127 -1320.7127 2845.6273 -1807.4238 2191.5525 8152.7531 -1320.7127 0 226100 -1320.7465 -1320.7465 -393.64634 -1029.5781 159.70388 -311.06479 -1320.7465 0 226200 -1320.7481 -1320.7481 17.009242 28.93962 15.981167 6.1069379 -1320.7481 0 226300 -1320.7481 -1320.7481 5.0192145 1.6552584 1.2240234 12.178362 -1320.7481 0 226400 -1320.7481 -1320.7481 1.8790892 0.48622441 1.914686 3.2363571 -1320.7481 0 226500 -1320.7481 -1320.7481 1.5741014 -1.5858476 0.51050345 5.7976482 -1320.7481 0 226600 -1320.7481 -1320.7481 0.01850692 0.019519347 -0.014099749 0.050101163 -1320.7481 0 226700 -1320.7481 -1320.7481 0.0019729566 0.0031424051 -0.00053243351 0.0033088981 -1320.7481 0 226800 -1320.7481 -1320.7481 0.00028544436 0.00010414986 8.362654e-05 0.00066855668 -1320.7481 0 226872 -1320.7481 -1320.7481 5.4538063e-08 2.098409e-07 -1.9023619e-07 1.4400947e-07 -1320.7481 0 Loop time of 1.82932 on 1 procs for 822 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.71271796 -1320.74812219 -1320.74812219 Force two-norm initial, final = 9.10002 3.89067e-10 Force max component initial, final = 8.25791 2.12635e-10 Final line search alpha, max atom move = 1 2.12635e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3342 | 1.3342 | 1.3342 | 0.0 | 72.93 Neigh | 0.24848 | 0.24848 | 0.24848 | 0.0 | 13.58 Comm | 0.076765 | 0.076765 | 0.076765 | 0.0 | 4.20 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.05 Other | | 0.1687 | | | 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: 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 = 175 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 : 226872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226872 -1320.2402 -1320.2402 2547.8678 -1450.114 1836.0642 7257.6531 -1320.2402 0 226900 -1320.2659 -1320.2659 192.6318 516.0235 81.591898 -19.719999 -1320.2659 0 227000 -1320.268 -1320.268 -137.54186 110.26501 -127.52552 -395.36507 -1320.268 0 227100 -1320.2684 -1320.2684 2.8297494 8.525888 1.9885151 -2.0251549 -1320.2684 0 227200 -1320.2684 -1320.2684 0.79904318 2.2401068 -0.16344273 0.32046548 -1320.2684 0 227300 -1320.2684 -1320.2684 -0.09022162 0.91643208 0.18031465 -1.3674116 -1320.2684 0 227400 -1320.2684 -1320.2684 0.0060593905 -0.023674141 0.012321124 0.029531189 -1320.2684 0 227402 -1320.2684 -1320.2684 0.0010774624 0.0016913158 0.0012700144 0.00027105682 -1320.2684 0 Loop time of 1.20874 on 1 procs for 530 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 = -1320.2401716 -1320.26838971 -1320.26838971 Force two-norm initial, final = 8.04388 6.42722e-06 Force max component initial, final = 7.3534 1.71423e-06 Final line search alpha, max atom move = 1 1.71423e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87554 | 0.87554 | 0.87554 | 0.0 | 72.43 Neigh | 0.20687 | 0.20687 | 0.20687 | 0.0 | 17.11 Comm | 0.039981 | 0.039981 | 0.039981 | 0.0 | 3.31 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.05 Other | | 0.0856 | | | 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: 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 = 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 : 227402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227402 -1319.8571 -1319.8571 2126.5905 -1068.0219 1448.2391 5999.5544 -1319.8571 0 227500 -1319.8758 -1319.8758 -126.18934 17.51175 -117.46682 -278.61294 -1319.8758 0 227600 -1319.8761 -1319.8761 -9.1473117 -31.258231 4.6014825 -0.7851872 -1319.8761 0 227700 -1319.8762 -1319.8762 -4.0164466 -6.8527303 -5.8775817 0.68097232 -1319.8762 0 227800 -1319.8762 -1319.8762 -0.3273948 -0.37938906 0.36900248 -0.97179781 -1319.8762 0 227900 -1319.8762 -1319.8762 0.10951125 -0.057201471 0.16811534 0.21761988 -1319.8762 0 228000 -1319.8762 -1319.8762 -0.00016782809 0.001634571 -0.00029301491 -0.0018450403 -1319.8762 0 228100 -1319.8762 -1319.8762 8.7450207e-05 0.00011422943 4.7306153e-05 0.00010081504 -1319.8762 0 228200 -1319.8762 -1319.8762 -2.0947901e-08 -5.9468579e-08 3.0362011e-08 -3.3737135e-08 -1319.8762 0 228206 -1319.8762 -1319.8762 -2.6383706e-07 -2.9963808e-07 2.5213997e-07 -7.4401306e-07 -1319.8762 0 Loop time of 1.98142 on 1 procs for 804 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.85706058 -1319.87615176 -1319.87615176 Force two-norm initial, final = 6.60425 8.67948e-10 Force max component initial, final = 6.08032 7.54013e-10 Final line search alpha, max atom move = 1 7.54013e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3803 | 1.3803 | 1.3803 | 0.0 | 69.66 Neigh | 0.34114 | 0.34114 | 0.34114 | 0.0 | 17.22 Comm | 0.071607 | 0.071607 | 0.071607 | 0.0 | 3.61 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.05 Other | | 0.1871 | | | 9.44 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: 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 = 184 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 : 228206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228206 -1319.5768 -1319.5768 1534.1461 -813.34424 1029.8976 4385.8849 -1319.5768 0 228300 -1319.587 -1319.587 58.467628 31.076447 103.02148 41.304954 -1319.587 0 228400 -1319.5871 -1319.5871 3.8093485 0.039325801 6.0693162 5.3194035 -1319.5871 0 228500 -1319.5871 -1319.5871 -3.0872736 -1.7781271 -1.0781741 -6.4055197 -1319.5871 0 228600 -1319.5871 -1319.5871 -0.58288049 -0.14334186 -0.47576374 -1.1295359 -1319.5871 0 228700 -1319.5871 -1319.5871 -0.15066107 -0.10985761 -0.03250359 -0.30962202 -1319.5871 0 228800 -1319.5871 -1319.5871 0.12791276 0.17481643 0.032233011 0.17668883 -1319.5871 0 228900 -1319.5871 -1319.5871 -0.038631843 -0.053763071 -0.017190294 -0.044942164 -1319.5871 0 228962 -1319.5871 -1319.5871 0.00023677489 0.00026550916 5.1539376e-05 0.00039327615 -1319.5871 0 Loop time of 1.39884 on 1 procs for 756 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.57676702 -1319.58714674 -1319.58714674 Force two-norm initial, final = 4.82826 4.48779e-06 Force max component initial, final = 4.44594 8.02317e-07 Final line search alpha, max atom move = 1 8.02317e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0025 | 1.0025 | 1.0025 | 0.0 | 71.67 Neigh | 0.19843 | 0.19843 | 0.19843 | 0.0 | 14.19 Comm | 0.048538 | 0.048538 | 0.048538 | 0.0 | 3.47 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.06 Other | | 0.1483 | | | 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: 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 = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228962 -1319.4042 -1319.4042 928.2545 -511.11622 598.12883 2697.7509 -1319.4042 0 229000 -1319.408 -1319.408 87.144803 214.36672 80.668799 -33.601114 -1319.408 0 229100 -1319.4082 -1319.4082 52.581531 42.843208 72.790864 42.110523 -1319.4082 0 229200 -1319.4082 -1319.4082 -1.3665638 -2.3024773 -3.8636593 2.0664453 -1319.4082 0 229300 -1319.4082 -1319.4082 0.36248828 0.49326627 0.0070062954 0.58719226 -1319.4082 0 229400 -1319.4082 -1319.4082 0.25938821 0.17197374 0.27151662 0.33467428 -1319.4082 0 229500 -1319.4082 -1319.4082 0.0038914871 0.032835004 -0.021011233 -0.00014930994 -1319.4082 0 229571 -1319.4082 -1319.4082 0.0022449772 0.032304546 -0.029431239 0.0038616243 -1319.4082 0 Loop time of 1.23313 on 1 procs for 609 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.40423882 -1319.40822646 -1319.40822646 Force two-norm initial, final = 2.96439 7.54869e-05 Force max component initial, final = 2.73515 3.27565e-05 Final line search alpha, max atom move = 1 3.27565e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98204 | 0.98204 | 0.98204 | 0.0 | 79.64 Neigh | 0.095647 | 0.095647 | 0.095647 | 0.0 | 7.76 Comm | 0.036729 | 0.036729 | 0.036729 | 0.0 | 2.98 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.06 Other | | 0.1179 | | | 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: 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 = 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 : 229571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229571 -1319.3419 -1319.3419 345.84015 -179.40758 220.94589 995.98214 -1319.3419 0 229600 -1319.3424 -1319.3424 -53.504741 -24.61259 -86.726401 -49.17523 -1319.3424 0 229700 -1319.3425 -1319.3425 -1.1576363 0.79824949 -4.0015391 -0.26961936 -1319.3425 0 229800 -1319.3425 -1319.3425 -0.4442395 -0.21660093 -0.7076993 -0.40841827 -1319.3425 0 229900 -1319.3425 -1319.3425 0.16022188 0.54636805 0.031611882 -0.09731429 -1319.3425 0 230000 -1319.3425 -1319.3425 0.017116937 0.02339826 0.010337581 0.017614969 -1319.3425 0 230100 -1319.3425 -1319.3425 0.00027523195 -0.0013901545 4.068716e-05 0.0021751631 -1319.3425 0 230121 -1319.3425 -1319.3425 -5.2088481e-05 -0.00028569599 6.4850699e-05 6.4579844e-05 -1319.3425 0 Loop time of 1.24985 on 1 procs for 550 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.34191111 -1319.34246539 -1319.34246539 Force two-norm initial, final = 1.09308 9.43649e-07 Force max component initial, final = 1.0099 2.89701e-07 Final line search alpha, max atom move = 1 2.89701e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97933 | 0.97933 | 0.97933 | 0.0 | 78.36 Neigh | 0.096329 | 0.096329 | 0.096329 | 0.0 | 7.71 Comm | 0.076942 | 0.076942 | 0.076942 | 0.0 | 6.16 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.05 Other | | 0.09641 | | | 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: 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 = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230121 -1319.3896 -1319.3896 -269.49013 85.598462 -162.53829 -731.53057 -1319.3896 0 230200 -1319.3899 -1319.3899 -45.0194 -16.350031 -48.250579 -70.457589 -1319.3899 0 230300 -1319.3899 -1319.3899 -1.24718 -1.4654638 -2.227262 -0.048814022 -1319.3899 0 230400 -1319.3899 -1319.3899 -1.0288769 -0.75901309 -0.61352392 -1.7140937 -1319.3899 0 230500 -1319.3899 -1319.3899 -0.2281382 -0.1787908 -0.10555958 -0.40006421 -1319.3899 0 230600 -1319.3899 -1319.3899 0.065711756 0.11103245 -0.10940936 0.19551218 -1319.3899 0 230641 -1319.3899 -1319.3899 0.016257838 -0.0033158895 -0.01211109 0.064200493 -1319.3899 0 Loop time of 1.15894 on 1 procs for 520 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.38962468 -1319.38989944 -1319.38989944 Force two-norm initial, final = 0.792259 0.000108422 Force max component initial, final = 0.74178 6.51e-05 Final line search alpha, max atom move = 1 6.51e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9303 | 0.9303 | 0.9303 | 0.0 | 80.27 Neigh | 0.080384 | 0.080384 | 0.080384 | 0.0 | 6.94 Comm | 0.048791 | 0.048791 | 0.048791 | 0.0 | 4.21 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.05 Other | | 0.09873 | | | 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: 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 = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230641 -1319.5477 -1319.5477 -740.96878 464.50231 -431.33366 -2256.075 -1319.5477 0 230700 -1319.5506 -1319.5506 280.8899 158.13802 264.89607 419.6356 -1319.5506 0 230800 -1319.5507 -1319.5507 -13.547489 -31.026544 6.024547 -15.640468 -1319.5507 0 230900 -1319.5507 -1319.5507 4.9870868 4.891004 5.0571447 5.0131116 -1319.5507 0 231000 -1319.5507 -1319.5507 -1.4299633 -1.1920554 -1.8191752 -1.2786594 -1319.5507 0 231023 -1319.5507 -1319.5507 -0.030538721 -0.010675489 0.080728043 -0.16166872 -1319.5507 0 Loop time of 1.09275 on 1 procs for 382 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.54772997 -1319.55072498 -1319.55072498 Force two-norm initial, final = 2.47533 0.00034508 Force max component initial, final = 2.28761 0.000163931 Final line search alpha, max atom move = 1 0.000163931 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63425 | 0.63425 | 0.63425 | 0.0 | 58.04 Neigh | 0.29903 | 0.29903 | 0.29903 | 0.0 | 27.36 Comm | 0.076291 | 0.076291 | 0.076291 | 0.0 | 6.98 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.04 Other | | 0.0826 | | | 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: 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 = 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 : 231023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231023 -1319.8146 -1319.8146 -1361.7643 737.57421 -929.35103 -3893.5162 -1319.8146 0 231100 -1319.8231 -1319.8231 -88.158249 -187.81559 -54.454134 -22.205025 -1319.8231 0 231200 -1319.8233 -1319.8233 -4.3917877 -1.7735927 0.023762609 -11.425533 -1319.8233 0 231300 -1319.8233 -1319.8233 0.99885422 1.0189089 -2.5969376 4.5745913 -1319.8233 0 231400 -1319.8233 -1319.8233 0.14433477 -0.11723337 0.073285887 0.4769518 -1319.8233 0 231500 -1319.8233 -1319.8233 0.05228724 0.041659741 0.13329791 -0.018095929 -1319.8233 0 231600 -1319.8233 -1319.8233 0.00023108526 -0.00013606344 0.0002854068 0.00054391242 -1319.8233 0 231627 -1319.8233 -1319.8233 -0.0034377918 -0.0019318811 -0.004298917 -0.0040825772 -1319.8233 0 Loop time of 1.12687 on 1 procs for 604 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 = -1319.8145767 -1319.82328119 -1319.82328119 Force two-norm initial, final = 4.28765 6.35558e-06 Force max component initial, final = 3.9476 4.35803e-06 Final line search alpha, max atom move = 1 4.35803e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85748 | 0.85748 | 0.85748 | 0.0 | 76.09 Neigh | 0.12041 | 0.12041 | 0.12041 | 0.0 | 10.69 Comm | 0.041859 | 0.041859 | 0.041859 | 0.0 | 3.71 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.06 Other | | 0.1062 | | | 9.43 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: 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 = 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 : 231627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231627 -1320.1838 -1320.1838 -1825.5326 980.0561 -1220.4855 -5236.1684 -1320.1838 0 231700 -1320.1998 -1320.1998 -238.15289 -242.11133 16.54004 -488.88738 -1320.1998 0 231800 -1320.2001 -1320.2001 -7.6077519 -3.729147 -5.9095692 -13.184539 -1320.2001 0 231900 -1320.2001 -1320.2001 -1.8135266 -5.1598536 -2.8670879 2.5863617 -1320.2001 0 232000 -1320.2001 -1320.2001 -0.21566453 -0.32138944 0.25801638 -0.58362055 -1320.2001 0 232100 -1320.2001 -1320.2001 0.0062246209 0.0075069524 -0.010583424 0.021750335 -1320.2001 0 232200 -1320.2001 -1320.2001 0.0032634109 0.0076433213 0.0035022845 -0.0013553731 -1320.2001 0 232300 -1320.2001 -1320.2001 -4.3226896e-05 -5.5898757e-05 0.000113922 -0.00018770394 -1320.2001 0 232391 -1320.2001 -1320.2001 5.0331115e-07 -3.9713388e-06 2.3451276e-06 3.1361446e-06 -1320.2001 0 Loop time of 1.98691 on 1 procs for 764 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 = -1320.1837891 -1320.20010989 -1320.20010989 Force two-norm initial, final = 5.76337 5.72936e-09 Force max component initial, final = 5.30806 4.02479e-09 Final line search alpha, max atom move = 1 4.02479e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 73.50 Neigh | 0.22874 | 0.22874 | 0.22874 | 0.0 | 11.51 Comm | 0.080776 | 0.080776 | 0.080776 | 0.0 | 4.07 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.05 Other | | 0.2159 | | | 10.87 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: 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 = 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 : 232391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232391 -1320.643 -1320.643 -2228.7937 1261.5879 -1564.9963 -6382.9728 -1320.643 0 232400 -1320.6614 -1320.6614 638.18681 3828.4906 1884.4867 -3798.4168 -1320.6614 0 232500 -1320.6676 -1320.6676 -183.50667 -227.55638 -95.133675 -227.82995 -1320.6676 0 232600 -1320.6678 -1320.6678 1.4826633 30.126513 -8.5781759 -17.100348 -1320.6678 0 232700 -1320.6678 -1320.6678 1.0445084 1.5508008 0.22000876 1.3627156 -1320.6678 0 232800 -1320.6678 -1320.6678 0.2237774 0.37283697 0.21885197 0.079643261 -1320.6678 0 232900 -1320.6678 -1320.6678 0.2297267 0.26888085 0.24096332 0.17933594 -1320.6678 0 233000 -1320.6678 -1320.6678 0.18685852 0.12346806 0.14169274 0.29541475 -1320.6678 0 233100 -1320.6678 -1320.6678 -0.035251764 0.19169264 0.15498273 -0.45243066 -1320.6678 0 233200 -1320.6678 -1320.6678 0.0024099242 -0.001587601 -0.00064723731 0.0094646108 -1320.6678 0 233300 -1320.6678 -1320.6678 0.00069655378 0.0013411414 0.0028865591 -0.0021380391 -1320.6678 0 233400 -1320.6678 -1320.6678 0.00016951381 0.00023793771 0.00021608419 5.4519538e-05 -1320.6678 0 233451 -1320.6678 -1320.6678 -4.7576953e-07 6.722415e-06 -1.0519685e-05 2.3699615e-06 -1320.6678 0 Loop time of 2.46603 on 1 procs for 1060 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 = -1320.64297243 -1320.66779395 -1320.66779395 Force two-norm initial, final = 7.05685 1.33581e-08 Force max component initial, final = 6.46922 1.06595e-08 Final line search alpha, max atom move = 1 1.06595e-08 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8861 | 1.8861 | 1.8861 | 0.0 | 76.48 Neigh | 0.29087 | 0.29087 | 0.29087 | 0.0 | 11.79 Comm | 0.074455 | 0.074455 | 0.074455 | 0.0 | 3.02 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.06 Other | | 0.2129 | | | 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: 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 = 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 : 233451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233451 -1321.1695 -1321.1695 -2511.2498 1516.3781 -1898.7183 -7151.4091 -1321.1695 0 233500 -1321.1999 -1321.1999 -263.50507 -433.00331 -13.509573 -344.00233 -1321.1999 0 233600 -1321.2014 -1321.2014 2.4740263 -3.5112696 -6.3568459 17.290194 -1321.2014 0 233700 -1321.2015 -1321.2015 -0.5862248 -0.035746078 2.9993475 -4.7222758 -1321.2015 0 233800 -1321.2015 -1321.2015 2.0651854 -13.145318 14.022369 5.3185046 -1321.2015 0 233811 -1321.2015 -1321.2015 0.1533442 0.075978132 0.26448315 0.11957132 -1321.2015 0 Loop time of 1.15876 on 1 procs for 360 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 = -1321.16947414 -1321.20145581 -1321.20145581 Force two-norm initial, final = 7.96284 0.000712009 Force max component initial, final = 7.24614 0.000267926 Final line search alpha, max atom move = 1 0.000267926 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65097 | 0.65097 | 0.65097 | 0.0 | 56.18 Neigh | 0.35571 | 0.35571 | 0.35571 | 0.0 | 30.70 Comm | 0.0481 | 0.0481 | 0.0481 | 0.0 | 4.15 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.05 Other | | 0.1033 | | | 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: 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 = 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 : 233811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233811 -1321.7198 -1321.7198 -2554.9672 1822.6402 -2182.604 -7304.9377 -1321.7198 0 233900 -1321.7532 -1321.7532 -119.27184 102.38305 -245.86968 -214.3289 -1321.7532 0 234000 -1321.7536 -1321.7536 3.9983231 6.738625 3.2161793 2.0401649 -1321.7536 0 234100 -1321.7536 -1321.7536 -9.4747332 -14.15763 1.0491964 -15.315766 -1321.7536 0 234200 -1321.7536 -1321.7536 -2.7467134 -3.4120473 7.9691457 -12.797239 -1321.7536 0 234300 -1321.7536 -1321.7536 -0.063527998 -0.05941994 -0.46261306 0.33144901 -1321.7536 0 234400 -1321.7536 -1321.7536 -0.0017303156 -0.0085074548 -0.0049608616 0.0082773695 -1321.7536 0 234500 -1321.7536 -1321.7536 -0.012538679 -0.056834545 -0.019857873 0.03907638 -1321.7536 0 234600 -1321.7536 -1321.7536 -1.0565338e-06 -4.7210268e-05 2.3942577e-05 2.009809e-05 -1321.7536 0 234638 -1321.7536 -1321.7536 2.2575339e-08 6.7648223e-08 -1.2229781e-08 1.2307575e-08 -1321.7536 0 Loop time of 1.90593 on 1 procs for 827 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.71980537 -1321.75357167 -1321.75357167 Force two-norm initial, final = 8.25724 9.36235e-10 Force max component initial, final = 7.39954 2.06551e-10 Final line search alpha, max atom move = 1 2.06551e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4001 | 1.4001 | 1.4001 | 0.0 | 73.46 Neigh | 0.22969 | 0.22969 | 0.22969 | 0.0 | 12.05 Comm | 0.080106 | 0.080106 | 0.080106 | 0.0 | 4.20 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.06 Other | | 0.1946 | | | 10.21 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: 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 = 154 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 : 234638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234638 -1322.2201 -1322.2201 -2259.8803 2101.9446 -2368.872 -6512.7134 -1322.2201 0 234700 -1322.2464 -1322.2464 -105.73888 -24.819715 -224.29733 -68.099607 -1322.2464 0 234800 -1322.2474 -1322.2474 -36.038612 -214.05085 -21.951953 127.88697 -1322.2474 0 234900 -1322.2475 -1322.2475 1.7070111 2.1275481 1.4952751 1.49821 -1322.2475 0 235000 -1322.2475 -1322.2475 -0.1367607 -1.0113695 0.74765301 -0.14656566 -1322.2475 0 235100 -1322.2475 -1322.2475 -1.2798297 -1.204856 -3.4704238 0.83579057 -1322.2475 0 235200 -1322.2475 -1322.2475 -0.075442621 -4.8090467e-05 -0.065145055 -0.16113472 -1322.2475 0 235300 -1322.2475 -1322.2475 -0.065852611 0.049380107 -0.069901666 -0.17703627 -1322.2475 0 235400 -1322.2475 -1322.2475 0.012371676 0.015494142 -0.030668561 0.052289445 -1322.2475 0 235500 -1322.2475 -1322.2475 0.0092831483 0.012902655 0.0089966745 0.0059501159 -1322.2475 0 235600 -1322.2475 -1322.2475 0.00031574727 0.00066057286 -0.00077371715 0.0010603861 -1322.2475 0 235700 -1322.2475 -1322.2475 0.0008246114 0.00081116149 0.00082287963 0.00083979309 -1322.2475 0 235792 -1322.2475 -1322.2475 3.149667e-08 -1.8421728e-07 8.2060722e-08 1.9664657e-07 -1322.2475 0 Loop time of 2.90639 on 1 procs for 1154 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.22013493 -1322.24752333 -1322.24752333 Force two-norm initial, final = 7.61134 3.12952e-10 Force max component initial, final = 6.59516 1.99149e-10 Final line search alpha, max atom move = 1 1.99149e-10 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1562 | 2.1562 | 2.1562 | 0.0 | 74.19 Neigh | 0.2783 | 0.2783 | 0.2783 | 0.0 | 9.58 Comm | 0.14333 | 0.14333 | 0.14333 | 0.0 | 4.93 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0083902 | 0.0083902 | 0.0083902 | 0.0 | 0.29 Other | | 0.3198 | | | 11.01 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: 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 = 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 : 235792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235792 -1322.564 -1322.564 -1480.8928 2306.7228 -2441.6993 -4307.7019 -1322.564 0 235800 -1322.5729 -1322.5729 380.30561 775.32242 847.94189 -482.34748 -1322.5729 0 235900 -1322.5764 -1322.5764 -71.762468 46.129613 -72.815649 -188.60137 -1322.5764 0 236000 -1322.5766 -1322.5766 1.1727793 -6.9674781 8.3178263 2.1679896 -1322.5766 0 236100 -1322.5766 -1322.5766 -3.3698229 -2.3492047 -6.1722074 -1.5880567 -1322.5766 0 236200 -1322.5766 -1322.5766 0.17686264 -0.2482738 -0.06721248 0.84607421 -1322.5766 0 236279 -1322.5766 -1322.5766 -0.068851554 0.10777824 -0.22380134 -0.090531565 -1322.5766 0 Loop time of 1.37263 on 1 procs for 487 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.56404308 -1322.57661413 -1322.57661413 Force two-norm initial, final = 5.70192 0.000268166 Force max component initial, final = 4.36114 0.000226579 Final line search alpha, max atom move = 1 0.000226579 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83696 | 0.83696 | 0.83696 | 0.0 | 60.97 Neigh | 0.33719 | 0.33719 | 0.33719 | 0.0 | 24.57 Comm | 0.051188 | 0.051188 | 0.051188 | 0.0 | 3.73 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.05 Other | | 0.1465 | | | 10.68 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: 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 = 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 : 236279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236279 -1322.6255 -1322.6255 -203.40798 2439.3468 -2290.5655 -759.0053 -1322.6255 0 236300 -1322.6263 -1322.6263 138.25244 172.52109 111.03819 131.19804 -1322.6263 0 236400 -1322.6263 -1322.6263 -4.8410905 -12.946003 5.5559396 -7.1332077 -1322.6263 0 236500 -1322.6263 -1322.6263 -0.79386916 -0.2417398 -1.1384057 -1.001462 -1322.6263 0 236600 -1322.6263 -1322.6263 -0.30655694 -0.21335566 -0.32506933 -0.38124584 -1322.6263 0 236700 -1322.6263 -1322.6263 -0.020609739 -0.078059271 -0.040107056 0.056337109 -1322.6263 0 236705 -1322.6263 -1322.6263 0.12548991 0.15826636 0.01767797 0.20052538 -1322.6263 0 Loop time of 0.901376 on 1 procs for 426 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.62550477 -1322.62629924 -1322.62629924 Force two-norm initial, final = 3.48157 0.000266605 Force max component initial, final = 2.46922 0.000202985 Final line search alpha, max atom move = 1 0.000202985 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70644 | 0.70644 | 0.70644 | 0.0 | 78.37 Neigh | 0.061611 | 0.061611 | 0.061611 | 0.0 | 6.84 Comm | 0.028486 | 0.028486 | 0.028486 | 0.0 | 3.16 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.06 Other | | 0.1042 | | | 11.56 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: 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 = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236705 -1322.3159 -1322.3159 1530.5414 2362.7598 -1900.477 4129.3415 -1322.3159 0 236800 -1322.326 -1322.326 160.26361 128.77548 276.08673 75.928633 -1322.326 0 236900 -1322.3261 -1322.3261 -31.897768 -62.487023 44.336645 -77.542924 -1322.3261 0 237000 -1322.3261 -1322.3261 0.71784759 0.72138728 0.81861513 0.61354037 -1322.3261 0 237100 -1322.3261 -1322.3261 -0.45410239 -0.35337294 -0.60760577 -0.40132847 -1322.3261 0 237150 -1322.3261 -1322.3261 -0.14890277 -0.14550584 -0.2035479 -0.097654554 -1322.3261 0 Loop time of 1.02445 on 1 procs for 445 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.31591165 -1322.3260623 -1322.3260623 Force two-norm initial, final = 5.34838 0.000354014 Force max component initial, final = 4.17982 0.000206096 Final line search alpha, max atom move = 1 0.000206096 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69795 | 0.69795 | 0.69795 | 0.0 | 68.13 Neigh | 0.18974 | 0.18974 | 0.18974 | 0.0 | 18.52 Comm | 0.033679 | 0.033679 | 0.033679 | 0.0 | 3.29 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.05 Other | | 0.1024 | | | 10.00 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: 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 = 122 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 : 237150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237150 -1321.6482 -1321.6482 3301.8992 2018.7504 -1355.8808 9242.828 -1321.6482 0 237200 -1321.6936 -1321.6936 245.17304 170.98025 236.29707 328.24179 -1321.6936 0 237300 -1321.6951 -1321.6951 -14.250987 -3.8786864 8.3594328 -47.233708 -1321.6951 0 237400 -1321.6951 -1321.6951 0.71956261 -0.205479 -0.19790612 2.5620729 -1321.6951 0 237500 -1321.6951 -1321.6951 -3.6006532 -2.9652168 -1.8016669 -6.0350758 -1321.6951 0 237600 -1321.6951 -1321.6951 -0.00062396593 0.0097281089 0.016763775 -0.028363781 -1321.6951 0 237700 -1321.6951 -1321.6951 0.00034948135 0.00062335219 0.00087370128 -0.00044860943 -1321.6951 0 237800 -1321.6951 -1321.6951 -1.3461156e-06 -1.4056209e-06 -6.5135759e-07 -1.9813683e-06 -1321.6951 0 237900 -1321.6951 -1321.6951 9.2352798e-09 -1.9610327e-08 2.0745157e-08 2.6571009e-08 -1321.6951 0 237920 -1321.6951 -1321.6951 -1.1033983e-08 -3.4080277e-08 5.9388423e-09 -4.9605137e-09 -1321.6951 0 Loop time of 2.25294 on 1 procs for 770 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.64818781 -1321.6951109 -1321.6951109 Force two-norm initial, final = 10.106 4.38357e-11 Force max component initial, final = 9.35721 3.45129e-11 Final line search alpha, max atom move = 1 3.45129e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7689 | 1.7689 | 1.7689 | 0.0 | 78.52 Neigh | 0.20257 | 0.20257 | 0.20257 | 0.0 | 8.99 Comm | 0.081725 | 0.081725 | 0.081725 | 0.0 | 3.63 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.04 Other | | 0.1985 | | | 8.81 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: 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 = 174 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 : 237920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237920 -1320.7408 -1320.7408 4698.1836 1512.7099 -788.18563 13370.026 -1320.7408 0 238000 -1320.8321 -1320.8321 -159.6795 33.015847 -636.73846 124.68411 -1320.8321 0 238100 -1320.8332 -1320.8332 -19.429298 -24.310829 -0.81898865 -33.158077 -1320.8332 0 238200 -1320.8333 -1320.8333 -19.649646 -25.173712 -3.3693807 -30.405845 -1320.8333 0 238300 -1320.8333 -1320.8333 1.112928 3.0142954 -1.6631683 1.9876568 -1320.8333 0 238400 -1320.8333 -1320.8333 1.25059 -0.5470314 3.7674686 0.53133281 -1320.8333 0 238500 -1320.8333 -1320.8333 -0.3500154 0.99232655 -1.9934543 -0.048918427 -1320.8333 0 238600 -1320.8333 -1320.8333 -0.1836786 -0.70561645 0.52628271 -0.37170205 -1320.8333 0 238700 -1320.8333 -1320.8333 0.41443822 0.40415187 0.13076712 0.70839569 -1320.8333 0 238800 -1320.8333 -1320.8333 0.0098244599 0.13379888 -0.010906922 -0.093418577 -1320.8333 0 238900 -1320.8333 -1320.8333 0.0075475808 -0.16977019 0.056012068 0.13640087 -1320.8333 0 238982 -1320.8333 -1320.8333 -0.00056640399 0.00056866617 -0.0023252477 5.7369536e-05 -1320.8333 0 Loop time of 2.90121 on 1 procs for 1062 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.74079694 -1320.83326921 -1320.83326921 Force two-norm initial, final = 14.2715 2.31975e-05 Force max component initial, final = 13.5398 6.22505e-06 Final line search alpha, max atom move = 1 6.22505e-06 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2439 | 2.2439 | 2.2439 | 0.0 | 77.34 Neigh | 0.27181 | 0.27181 | 0.27181 | 0.0 | 9.37 Comm | 0.12954 | 0.12954 | 0.12954 | 0.0 | 4.46 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.04 Other | | 0.2545 | | | 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: 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 = 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 : 238982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238982 -1319.7417 -1319.7417 5342.6998 786.35046 -405.96187 15647.711 -1319.7417 0 239000 -1319.8464 -1319.8464 421.90043 2199.3515 -1277.4641 343.81392 -1319.8464 0 239100 -1319.8632 -1319.8632 -48.382745 65.758518 -118.47339 -92.433357 -1319.8632 0 239200 -1319.8633 -1319.8633 65.740815 63.411565 66.911511 66.899369 -1319.8633 0 239300 -1319.8633 -1319.8633 -11.754453 2.4158582 -33.32784 -4.3513787 -1319.8633 0 239400 -1319.8633 -1319.8633 0.85018383 1.8726163 0.57883628 0.099098873 -1319.8633 0 239500 -1319.8633 -1319.8633 9.2286379e-05 0.0004876086 0.00013438365 -0.00034513312 -1319.8633 0 239600 -1319.8633 -1319.8633 0.00013488779 0.00015802048 0.00012068668 0.00012595622 -1319.8633 0 239700 -1319.8633 -1319.8633 -2.9580072e-06 -8.101087e-08 -4.0655589e-06 -4.727452e-06 -1319.8633 0 239800 -1319.8633 -1319.8633 -3.9785318e-08 -7.0811546e-08 -4.0912761e-08 -7.631647e-09 -1319.8633 0 239841 -1319.8633 -1319.8633 -3.6791006e-10 -9.8721621e-08 -1.586265e-08 1.1348054e-07 -1319.8633 0 Loop time of 2.0815 on 1 procs for 859 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 = -1319.74167932 -1319.86328124 -1319.86328124 Force two-norm initial, final = 16.5971 1.65248e-10 Force max component initial, final = 15.8537 1.14964e-10 Final line search alpha, max atom move = 1 1.14964e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5767 | 1.5767 | 1.5767 | 0.0 | 75.75 Neigh | 0.24139 | 0.24139 | 0.24139 | 0.0 | 11.60 Comm | 0.06888 | 0.06888 | 0.06888 | 0.0 | 3.31 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.05 Other | | 0.1934 | | | 9.29 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: 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 = 172 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239841 -1318.7585 -1318.7585 5456.6074 170.19712 -118.04238 16317.667 -1318.7585 0 239900 -1318.8839 -1318.8839 -302.0868 -381.38388 -518.78543 -6.0910903 -1318.8839 0 240000 -1318.8865 -1318.8865 -54.406488 -78.376311 -4.1846471 -80.658507 -1318.8865 0 240100 -1318.8868 -1318.8868 -13.275454 -0.95796895 -29.835382 -9.033011 -1318.8868 0 240200 -1318.8868 -1318.8868 1.0570022 8.2410225 -2.044093 -3.0259228 -1318.8868 0 240300 -1318.8868 -1318.8868 -0.0072363456 0.42054117 -0.12041322 -0.32183699 -1318.8868 0 240400 -1318.8868 -1318.8868 -0.029047692 0.0029650166 -0.13707723 0.046969141 -1318.8868 0 240500 -1318.8868 -1318.8868 -0.0028629792 -0.014466894 7.1053747e-05 0.0058069031 -1318.8868 0 240508 -1318.8868 -1318.8868 -0.008473466 -0.030460915 0.0013750526 0.0036654644 -1318.8868 0 Loop time of 2.46732 on 1 procs for 667 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.75847127 -1318.88677615 -1318.88677615 Force two-norm initial, final = 17.2703 3.20342e-05 Force max component initial, final = 16.5413 3.08996e-05 Final line search alpha, max atom move = 1 3.08996e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5752 | 1.5752 | 1.5752 | 0.0 | 63.84 Neigh | 0.59426 | 0.59426 | 0.59426 | 0.0 | 24.09 Comm | 0.10858 | 0.10858 | 0.10858 | 0.0 | 4.40 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.03 Other | | 0.1883 | | | 7.63 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 = 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 : 240508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240508 -1317.8502 -1317.8502 5213.8116 -234.65519 88.986521 15787.103 -1317.8502 0 240600 -1317.9669 -1317.9669 -11.628336 -240.76186 -4.57006 210.44691 -1317.9669 0 240700 -1317.9683 -1317.9683 -65.578683 -59.761964 -74.873145 -62.100942 -1317.9683 0 240800 -1317.9683 -1317.9683 2.4868934 1.9416074 -3.6103861 9.129459 -1317.9683 0 240900 -1317.9683 -1317.9683 19.689643 3.6802773 13.34427 42.044382 -1317.9683 0 241000 -1317.9683 -1317.9683 -0.018619223 0.81340392 0.27291143 -1.142173 -1317.9683 0 241037 -1317.9683 -1317.9683 0.1890899 0.053447486 0.41207779 0.10174443 -1317.9683 0 Loop time of 1.24083 on 1 procs for 529 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 = -1317.85015024 -1317.9683466 -1317.9683466 Force two-norm initial, final = 16.6964 0.000472752 Force max component initial, final = 16.0126 0.000418174 Final line search alpha, max atom move = 1 0.000418174 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81937 | 0.81937 | 0.81937 | 0.0 | 66.03 Neigh | 0.27214 | 0.27214 | 0.27214 | 0.0 | 21.93 Comm | 0.048203 | 0.048203 | 0.048203 | 0.0 | 3.88 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.06 Other | | 0.1003 | | | 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: 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 = 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 : 241037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241037 -1317.0433 -1317.0433 4712.6256 -518.54998 170.10559 14486.321 -1317.0433 0 241100 -1317.14 -1317.14 158.03959 428.56046 -247.98371 293.54202 -1317.14 0 241200 -1317.1424 -1317.1424 -13.037 -24.140444 -11.280539 -3.6900183 -1317.1424 0 241300 -1317.1424 -1317.1424 -7.3093767 -2.8001742 -22.759328 3.6313722 -1317.1424 0 241400 -1317.1424 -1317.1424 -5.9808578 -9.3147168 -7.4973652 -1.1304915 -1317.1424 0 241500 -1317.1424 -1317.1424 -2.1762213 -0.97392074 -2.4386532 -3.1160901 -1317.1424 0 241600 -1317.1424 -1317.1424 -0.030206029 0.025556112 -0.085117685 -0.031056514 -1317.1424 0 241626 -1317.1424 -1317.1424 -0.35320905 -0.16429708 -0.79472652 -0.10060353 -1317.1424 0 Loop time of 1.96539 on 1 procs for 589 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.04328944 -1317.14243779 -1317.14243779 Force two-norm initial, final = 15.3191 0.0008419 Force max component initial, final = 14.7015 0.000806916 Final line search alpha, max atom move = 1 0.000806916 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2517 | 1.2517 | 1.2517 | 0.0 | 63.69 Neigh | 0.46294 | 0.46294 | 0.46294 | 0.0 | 23.55 Comm | 0.09917 | 0.09917 | 0.09917 | 0.0 | 5.05 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.04 Other | | 0.1508 | | | 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: 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 = 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 : 241626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241626 -1316.3474 -1316.3474 4157.774 -578.71302 204.9259 12847.109 -1316.3474 0 241700 -1316.4242 -1316.4242 165.86505 165.16812 1256.9386 -924.51158 -1316.4242 0 241800 -1316.4249 -1316.4249 -15.762022 -33.648505 -23.798004 10.160442 -1316.4249 0 241900 -1316.4249 -1316.4249 -5.1779015 -5.3096424 -11.050617 0.82655486 -1316.4249 0 242000 -1316.4249 -1316.4249 -2.858529 -3.4208761 -3.583395 -1.5713157 -1316.4249 0 242100 -1316.4249 -1316.4249 0.088123895 0.12344063 0.090148131 0.050782925 -1316.4249 0 242200 -1316.4249 -1316.4249 -0.0034709435 -0.036979686 -0.018974325 0.045541181 -1316.4249 0 242300 -1316.4249 -1316.4249 -0.019385002 -0.01860304 -0.0081816764 -0.031370291 -1316.4249 0 242400 -1316.4249 -1316.4249 -0.00058952812 -9.3939193e-06 0.002383941 -0.0041431315 -1316.4249 0 242402 -1316.4249 -1316.4249 -0.00019619429 -0.00039726718 -0.00089651777 0.00070520209 -1316.4249 0 Loop time of 2.49338 on 1 procs for 776 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.34736549 -1316.42488639 -1316.42488639 Force two-norm initial, final = 13.58 1.72139e-06 Force max component initial, final = 13.0449 9.10717e-07 Final line search alpha, max atom move = 1 9.10717e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7718 | 1.7718 | 1.7718 | 0.0 | 71.06 Neigh | 0.4561 | 0.4561 | 0.4561 | 0.0 | 18.29 Comm | 0.091088 | 0.091088 | 0.091088 | 0.0 | 3.65 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.04 Other | | 0.1731 | | | 6.94 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: 59553 ave 59553 max 59553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59553 Ave neighs/atom = 513.388 Neighbor list builds = 171 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 : 242402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242402 -1315.7619 -1315.7619 3467.3304 -745.48308 210.12818 10937.346 -1315.7619 0 242500 -1315.8181 -1315.8181 -102.49239 -77.007175 -141.47642 -88.993556 -1315.8181 0 242600 -1315.8186 -1315.8186 1.7349904 1.2628466 0.97488929 2.9672353 -1315.8186 0 242700 -1315.8187 -1315.8187 1.9842342 2.8363967 1.2345811 1.8817249 -1315.8187 0 242800 -1315.8187 -1315.8187 -2.1802399 -5.8899669 0.64699213 -1.297745 -1315.8187 0 242900 -1315.8187 -1315.8187 0.45613057 0.009573732 0.91321446 0.44560352 -1315.8187 0 243000 -1315.8187 -1315.8187 0.54175029 0.63340144 0.15846346 0.83338595 -1315.8187 0 243100 -1315.8187 -1315.8187 0.29558641 0.071335976 0.41099676 0.40442649 -1315.8187 0 243200 -1315.8187 -1315.8187 -1.0862584 -1.7345593 0.265847 -1.790063 -1315.8187 0 243300 -1315.8187 -1315.8187 0.14639611 0.30509535 0.11579644 0.01829653 -1315.8187 0 243400 -1315.8187 -1315.8187 0.063230699 -0.11445218 0.083382779 0.2207615 -1315.8187 0 243500 -1315.8187 -1315.8187 0.00019924017 0.00033608074 0.0090155587 -0.0087539189 -1315.8187 0 243600 -1315.8187 -1315.8187 -3.6619436e-05 7.3434937e-05 3.8321448e-05 -0.00022161469 -1315.8187 0 243700 -1315.8187 -1315.8187 -5.6429704e-08 2.9167124e-07 2.4255953e-07 -7.0351989e-07 -1315.8187 0 243730 -1315.8187 -1315.8187 1.2758571e-07 1.2628397e-06 -3.6668466e-07 -5.1339788e-07 -1315.8187 0 Loop time of 3.03012 on 1 procs for 1328 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.76189501 -1315.81865314 -1315.81865314 Force two-norm initial, final = 11.5732 1.46194e-09 Force max component initial, final = 11.1112 1.28352e-09 Final line search alpha, max atom move = 1 1.28352e-09 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3744 | 2.3744 | 2.3744 | 0.0 | 78.36 Neigh | 0.18261 | 0.18261 | 0.18261 | 0.0 | 6.03 Comm | 0.103 | 0.103 | 0.103 | 0.0 | 3.40 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Modify | 0.001601 | 0.001601 | 0.001601 | 0.0 | 0.05 Other | | 0.3681 | | | 12.15 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: 59545 ave 59545 max 59545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59545 Ave neighs/atom = 513.319 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 : 243730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243730 -1315.2824 -1315.2824 2836.5646 -676.33571 170.87365 9015.1558 -1315.2824 0 243800 -1315.3209 -1315.3209 32.225631 447.81815 -124.6971 -226.44416 -1315.3209 0 243900 -1315.3214 -1315.3214 -40.027153 -48.723679 -55.475926 -15.881853 -1315.3214 0 244000 -1315.3214 -1315.3214 2.0543429 1.4225182 5.3353294 -0.59481894 -1315.3214 0 244100 -1315.3214 -1315.3214 -2.0171801 -3.8503787 -0.35194016 -1.8492214 -1315.3214 0 244200 -1315.3214 -1315.3214 -1.3544715 -3.614878 0.85168066 -1.3002173 -1315.3214 0 244300 -1315.3214 -1315.3214 -0.06463587 0.45181957 -0.65450767 0.0087804929 -1315.3214 0 244400 -1315.3214 -1315.3214 -0.10193012 -0.17275737 -0.1629781 0.029945116 -1315.3214 0 244500 -1315.3214 -1315.3214 -0.0059550756 -0.0044760518 -0.0059088753 -0.0074802997 -1315.3214 0 244600 -1315.3214 -1315.3214 -0.00024628196 -0.00048917941 -0.00034545358 9.5787092e-05 -1315.3214 0 244700 -1315.3214 -1315.3214 -1.7877859e-05 -1.7963042e-05 1.717676e-05 -5.2847295e-05 -1315.3214 0 244800 -1315.3214 -1315.3214 4.4967679e-07 7.7128724e-08 8.0882843e-07 4.6307321e-07 -1315.3214 0 244866 -1315.3214 -1315.3214 -3.6936787e-08 -5.6841097e-08 -1.7049385e-08 -3.6919878e-08 -1315.3214 0 Loop time of 2.78459 on 1 procs for 1136 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 = -1315.28240033 -1315.3214401 -1315.3214401 Force two-norm initial, final = 9.54117 8.24555e-11 Force max component initial, final = 9.16228 5.77914e-11 Final line search alpha, max atom move = 1 5.77914e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1094 | 2.1094 | 2.1094 | 0.0 | 75.75 Neigh | 0.26935 | 0.26935 | 0.26935 | 0.0 | 9.67 Comm | 0.11925 | 0.11925 | 0.11925 | 0.0 | 4.28 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 0.05 Other | | 0.2848 | | | 10.23 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: 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 = 176 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 : 244866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244866 -1314.9044 -1314.9044 2175.049 -652.32265 109.46835 7068.0012 -1314.9044 0 244900 -1314.9272 -1314.9272 -70.049619 -12.171417 -171.3607 -26.616736 -1314.9272 0 245000 -1314.929 -1314.929 -16.723848 -31.980254 -27.131115 8.9398256 -1314.929 0 245100 -1314.929 -1314.929 10.32657 0.12227361 18.403631 12.453807 -1314.929 0 245200 -1314.929 -1314.929 -3.8173662 -5.0335988 -0.43090736 -5.9875925 -1314.929 0 245300 -1314.929 -1314.929 -0.36631917 -2.0189405 0.43531017 0.48467281 -1314.929 0 245400 -1314.929 -1314.929 -0.00026051218 8.6749355e-05 -0.0012036164 0.00033533053 -1314.929 0 245500 -1314.929 -1314.929 3.7020684e-05 4.3249637e-05 6.7878976e-05 -6.6561823e-08 -1314.929 0 245600 -1314.929 -1314.929 -1.5798487e-07 5.106292e-07 3.8512379e-07 -1.3697076e-06 -1314.929 0 245642 -1314.929 -1314.929 -6.0855821e-07 -7.3731982e-07 4.5111318e-07 -1.539468e-06 -1314.929 0 Loop time of 2.41411 on 1 procs for 776 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.90444818 -1314.92899501 -1314.92899501 Force two-norm initial, final = 7.49188 1.80604e-09 Force max component initial, final = 7.18591 1.56515e-09 Final line search alpha, max atom move = 1 1.56515e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7747 | 1.7747 | 1.7747 | 0.0 | 73.51 Neigh | 0.27779 | 0.27779 | 0.27779 | 0.0 | 11.51 Comm | 0.089829 | 0.089829 | 0.089829 | 0.0 | 3.72 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.04 Other | | 0.2706 | | | 11.21 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: 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 = 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 : 245642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245642 -1314.6239 -1314.6239 1634.9212 -482.85878 104.75869 5282.8638 -1314.6239 0 245700 -1314.6372 -1314.6372 -116.62536 -507.65254 32.87503 124.90142 -1314.6372 0 245800 -1314.6377 -1314.6377 -54.956352 0.56138938 -77.683733 -87.746712 -1314.6377 0 245900 -1314.6377 -1314.6377 0.24531176 5.2210193 -2.4774883 -2.0075958 -1314.6377 0 246000 -1314.6377 -1314.6377 -0.30039133 0.014251343 -0.39266515 -0.52276019 -1314.6377 0 246100 -1314.6377 -1314.6377 -0.059507419 -0.037310789 -0.081573881 -0.059637586 -1314.6377 0 246200 -1314.6377 -1314.6377 -0.020369245 -0.033001986 -0.081234269 0.05312852 -1314.6377 0 246248 -1314.6377 -1314.6377 -0.010279912 0.0015504167 0.021583792 -0.053973944 -1314.6377 0 Loop time of 1.19745 on 1 procs for 606 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.62387425 -1314.63767796 -1314.63767796 Force two-norm initial, final = 5.59646 6.46275e-05 Force max component initial, final = 5.37251 5.489e-05 Final line search alpha, max atom move = 1 5.489e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89011 | 0.89011 | 0.89011 | 0.0 | 74.33 Neigh | 0.14717 | 0.14717 | 0.14717 | 0.0 | 12.29 Comm | 0.062105 | 0.062105 | 0.062105 | 0.0 | 5.19 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.06 Other | | 0.09722 | | | 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: 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 = 136 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246248 -1314.4367 -1314.4367 1090.5882 -346.27987 96.358937 3521.6856 -1314.4367 0 246300 -1314.4427 -1314.4427 -182.79465 -166.03503 -154.45288 -227.89604 -1314.4427 0 246400 -1314.4429 -1314.4429 -26.15602 -19.304981 -46.63832 -12.52476 -1314.4429 0 246500 -1314.4429 -1314.4429 -5.7010408 -11.949872 -10.680192 5.5269422 -1314.4429 0 246600 -1314.4429 -1314.4429 0.5338582 0.20167325 1.2184874 0.1814139 -1314.4429 0 246700 -1314.4429 -1314.4429 -0.63273515 -0.89072085 -0.68328253 -0.32420207 -1314.4429 0 246724 -1314.4429 -1314.4429 0.16135018 0.14635875 0.175259 0.16243278 -1314.4429 0 Loop time of 0.880706 on 1 procs for 476 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.43670186 -1314.44291587 -1314.44291587 Force two-norm initial, final = 3.7325 0.000288668 Force max component initial, final = 3.58222 0.000178295 Final line search alpha, max atom move = 1 0.000178295 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59681 | 0.59681 | 0.59681 | 0.0 | 67.77 Neigh | 0.17287 | 0.17287 | 0.17287 | 0.0 | 19.63 Comm | 0.036635 | 0.036635 | 0.036635 | 0.0 | 4.16 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.06 Other | | 0.07374 | | | 8.37 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: 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 = 168 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 : 246724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246724 -1314.3403 -1314.3403 548.39522 -149.98833 20.478013 1774.696 -1314.3403 0 246800 -1314.342 -1314.342 36.796214 88.183334 -21.541528 43.746835 -1314.342 0 246900 -1314.342 -1314.342 -1.8530795 0.49435035 -2.0043348 -4.049254 -1314.342 0 247000 -1314.342 -1314.342 -1.1388587 -3.1415363 -0.56575311 0.29071337 -1314.342 0 247100 -1314.342 -1314.342 -0.21623447 -0.49690861 -0.12643666 -0.025358155 -1314.342 0 247200 -1314.342 -1314.342 0.00035866549 0.0013467237 0.0016863968 -0.001957124 -1314.342 0 247300 -1314.342 -1314.342 -0.00022902004 -0.00035343873 -0.00020146271 -0.00013215867 -1314.342 0 247400 -1314.342 -1314.342 5.9299277e-06 1.0679077e-05 -7.4950001e-06 1.4605707e-05 -1314.342 0 247500 -1314.342 -1314.342 8.6949653e-08 -1.606154e-07 3.4884969e-08 3.8657939e-07 -1314.342 0 247600 -1314.342 -1314.342 -2.2778645e-07 -1.2273005e-07 -3.6570346e-07 -1.9492584e-07 -1314.342 0 247624 -1314.342 -1314.342 3.8008543e-08 1.9943695e-08 2.3947109e-08 7.0134825e-08 -1314.342 0 Loop time of 2.41309 on 1 procs for 900 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 = -1314.34033174 -1314.34198119 -1314.34198119 Force two-norm initial, final = 1.88024 8.74184e-11 Force max component initial, final = 1.80547 7.13511e-11 Final line search alpha, max atom move = 1 7.13511e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9793 | 1.9793 | 1.9793 | 0.0 | 82.02 Neigh | 0.14866 | 0.14866 | 0.14866 | 0.0 | 6.16 Comm | 0.072657 | 0.072657 | 0.072657 | 0.0 | 3.01 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.05 Other | | 0.2112 | | | 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: 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 = 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 : 247624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247624 -1314.3344 -1314.3344 85.67269 47.73493 20.065628 189.21751 -1314.3344 0 247700 -1314.3344 -1314.3344 -6.2752698 -19.420741 9.8885111 -9.2935793 -1314.3344 0 247800 -1314.3344 -1314.3344 -0.41529341 -0.30375464 -0.67197 -0.27015559 -1314.3344 0 247900 -1314.3344 -1314.3344 -0.22086129 -0.10280152 -0.18390447 -0.37587787 -1314.3344 0 247974 -1314.3344 -1314.3344 -0.1743064 0.10905065 -0.21801313 -0.41395671 -1314.3344 0 Loop time of 1.21775 on 1 procs for 350 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.33442571 -1314.33443984 -1314.33443984 Force two-norm initial, final = 0.204155 0.000558996 Force max component initial, final = 0.192513 0.000421168 Final line search alpha, max atom move = 1 0.000421168 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94781 | 0.94781 | 0.94781 | 0.0 | 77.83 Neigh | 0.066009 | 0.066009 | 0.066009 | 0.0 | 5.42 Comm | 0.034865 | 0.034865 | 0.034865 | 0.0 | 2.86 Output | 0.010857 | 0.010857 | 0.010857 | 0.0 | 0.89 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.04 Other | | 0.1577 | | | 12.95 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: 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 = 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 : 247974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247974 -1314.4182 -1314.4182 -456.36891 123.14029 -18.438674 -1473.8084 -1314.4182 0 248000 -1314.4192 -1314.4192 -24.839361 -11.612635 19.104562 -82.01001 -1314.4192 0 248100 -1314.4193 -1314.4193 6.229538 6.110867 4.8081811 7.7695659 -1314.4193 0 248200 -1314.4193 -1314.4193 3.5331559 2.1600624 3.8046368 4.6347684 -1314.4193 0 248300 -1314.4193 -1314.4193 0.26456472 0.80282626 0.16318814 -0.17232025 -1314.4193 0 248400 -1314.4193 -1314.4193 -0.34345887 -0.44689854 -0.22688836 -0.35658972 -1314.4193 0 248489 -1314.4193 -1314.4193 -0.0092226873 -0.0087889757 -0.01022781 -0.0086512762 -1314.4193 0 Loop time of 1.38983 on 1 procs for 515 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.41819323 -1314.41933805 -1314.41933805 Force two-norm initial, final = 1.55927 2.31349e-05 Force max component initial, final = 1.49949 1.04054e-05 Final line search alpha, max atom move = 1 1.04054e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0974 | 1.0974 | 1.0974 | 0.0 | 78.96 Neigh | 0.1353 | 0.1353 | 0.1353 | 0.0 | 9.73 Comm | 0.033218 | 0.033218 | 0.033218 | 0.0 | 2.39 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.04 Other | | 0.1232 | | | 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: 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 = 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 : 248489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248489 -1314.5924 -1314.5924 -946.0581 297.30234 -84.616849 -3050.8598 -1314.5924 0 248500 -1314.5964 -1314.5964 -184.71581 -916.27197 -266.73448 628.85903 -1314.5964 0 248600 -1314.5974 -1314.5974 -2.9505098 30.608577 -13.446958 -26.013149 -1314.5974 0 248700 -1314.5974 -1314.5974 2.0664891 -0.43332186 4.4920476 2.1407415 -1314.5974 0 248800 -1314.5974 -1314.5974 -0.16675209 3.1196573 1.1693543 -4.7892679 -1314.5974 0 248882 -1314.5974 -1314.5974 0.19639189 0.10815424 0.23813321 0.24288824 -1314.5974 0 Loop time of 1.29158 on 1 procs for 393 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.59243106 -1314.59744009 -1314.59744009 Force two-norm initial, final = 3.23285 0.00046354 Force max component initial, final = 3.10383 0.000247105 Final line search alpha, max atom move = 1 0.000247105 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84754 | 0.84754 | 0.84754 | 0.0 | 65.62 Neigh | 0.25811 | 0.25811 | 0.25811 | 0.0 | 19.98 Comm | 0.047997 | 0.047997 | 0.047997 | 0.0 | 3.72 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.04 Other | | 0.1374 | | | 10.64 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: 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 = 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 : 248882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248882 -1314.86 -1314.86 -1420.9919 397.00422 -74.473615 -4585.5064 -1314.86 0 248900 -1314.8698 -1314.8698 -21.992093 -22.422418 -56.937206 13.383346 -1314.8698 0 249000 -1314.8716 -1314.8716 -18.393147 -21.25574 -20.551622 -13.372078 -1314.8716 0 249100 -1314.8716 -1314.8716 -2.3696653 -6.3270578 0.34523981 -1.1271781 -1314.8716 0 249200 -1314.8716 -1314.8716 0.24612151 -1.9895879 -0.30810265 3.0360551 -1314.8716 0 249300 -1314.8716 -1314.8716 -0.42158114 -0.35818885 -0.87694025 -0.029614306 -1314.8716 0 249392 -1314.8716 -1314.8716 -0.0074758196 -0.0075198543 -0.0069096633 -0.0079979412 -1314.8716 0 Loop time of 1.44346 on 1 procs for 510 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.86002124 -1314.87160009 -1314.87160009 Force two-norm initial, final = 4.85477 2.71631e-05 Force max component initial, final = 4.66449 8.13568e-06 Final line search alpha, max atom move = 1 8.13568e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91256 | 0.91256 | 0.91256 | 0.0 | 63.22 Neigh | 0.19469 | 0.19469 | 0.19469 | 0.0 | 13.49 Comm | 0.12595 | 0.12595 | 0.12595 | 0.0 | 8.73 Output | 0.015773 | 0.015773 | 0.015773 | 0.0 | 1.09 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.05 Other | | 0.1938 | | | 13.43 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: 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 = 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 : 249392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249392 -1315.2243 -1315.2243 -1914.7772 493.60458 -120.91684 -6117.0195 -1315.2243 0 249400 -1315.2384 -1315.2384 -219.89504 -275.08706 220.33091 -604.92897 -1315.2384 0 249500 -1315.2452 -1315.2452 -44.328597 -164.28714 78.078979 -46.777628 -1315.2452 0 249600 -1315.2452 -1315.2452 25.711536 46.772144 1.5050364 28.857427 -1315.2452 0 249700 -1315.2453 -1315.2453 -5.3956254 -2.7894815 -4.4162016 -8.9811931 -1315.2453 0 249800 -1315.2453 -1315.2453 2.3919581 3.6269482 0.61183649 2.9370895 -1315.2453 0 249900 -1315.2453 -1315.2453 0.41329191 0.85429915 -0.17224134 0.55781791 -1315.2453 0 250000 -1315.2453 -1315.2453 0.16197602 -0.53993378 1.121628 -0.095766191 -1315.2453 0 250100 -1315.2453 -1315.2453 0.055918903 0.077079461 0.1667634 -0.076086147 -1315.2453 0 250200 -1315.2453 -1315.2453 -0.031225333 0.027363253 -0.12421067 0.0031714147 -1315.2453 0 250300 -1315.2453 -1315.2453 -0.00034750914 -0.00027568066 -0.00036924894 -0.00039759781 -1315.2453 0 250318 -1315.2453 -1315.2453 -5.9507834e-05 -6.6168603e-05 -1.4237697e-05 -9.8117203e-05 -1315.2453 0 Loop time of 3.13475 on 1 procs for 926 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.22428275 -1315.24526601 -1315.24526601 Force two-norm initial, final = 6.47354 2.48868e-07 Force max component initial, final = 6.22111 9.97865e-08 Final line search alpha, max atom move = 1 9.97865e-08 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3421 | 2.3421 | 2.3421 | 0.0 | 74.71 Neigh | 0.40916 | 0.40916 | 0.40916 | 0.0 | 13.05 Comm | 0.10342 | 0.10342 | 0.10342 | 0.0 | 3.30 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.016231 | 0.016231 | 0.016231 | 0.0 | 0.52 Other | | 0.2636 | | | 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: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 Neighbor list builds = 240 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 : 250318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250318 -1315.6898 -1315.6898 -2365.5689 579.38188 -118.68179 -7557.4068 -1315.6898 0 250400 -1315.7224 -1315.7224 -194.93019 -181.10896 -514.28373 110.60212 -1315.7224 0 250500 -1315.7229 -1315.7229 5.2189705 2.517026 2.9310401 10.208846 -1315.7229 0 250600 -1315.7229 -1315.7229 -7.867204 -10.626689 -8.1552856 -4.8196371 -1315.7229 0 250700 -1315.7229 -1315.7229 0.62700881 0.51707797 1.3270777 0.036870817 -1315.7229 0 250800 -1315.7229 -1315.7229 -0.20422307 -0.89451742 0.1036114 0.17823682 -1315.7229 0 250900 -1315.7229 -1315.7229 -0.66984767 -0.95264544 -0.62471674 -0.43218082 -1315.7229 0 251000 -1315.7229 -1315.7229 -0.13248865 -0.07329066 -0.3156756 -0.0084996818 -1315.7229 0 251100 -1315.7229 -1315.7229 -0.0052067577 -0.010573883 -0.020995078 0.015948689 -1315.7229 0 251200 -1315.7229 -1315.7229 -6.1964229e-05 -0.0002430241 -0.00026924425 0.00032637566 -1315.7229 0 251300 -1315.7229 -1315.7229 -6.2061492e-05 -8.0662721e-05 -2.2463311e-05 -8.3058443e-05 -1315.7229 0 251357 -1315.7229 -1315.7229 1.3252185e-06 3.7935388e-06 -1.2523141e-06 1.4344309e-06 -1315.7229 0 Loop time of 3.42647 on 1 procs for 1039 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.6898056 -1315.72292175 -1315.72292175 Force two-norm initial, final = 7.9997 4.51745e-09 Force max component initial, final = 7.6839 3.85557e-09 Final line search alpha, max atom move = 1 3.85557e-09 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4468 | 2.4468 | 2.4468 | 0.0 | 71.41 Neigh | 0.42966 | 0.42966 | 0.42966 | 0.0 | 12.54 Comm | 0.15997 | 0.15997 | 0.15997 | 0.0 | 4.67 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.04 Other | | 0.3885 | | | 11.34 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: 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 = 184 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 : 251357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251357 -1316.2613 -1316.2613 -2824.0828 605.95613 -93.445546 -8984.759 -1316.2613 0 251400 -1316.3058 -1316.3058 -217.48712 -721.87504 -447.22084 516.63452 -1316.3058 0 251500 -1316.3088 -1316.3088 49.619616 14.876801 64.753409 69.228639 -1316.3088 0 251600 -1316.309 -1316.309 -15.87398 -71.872617 14.487277 9.7634021 -1316.309 0 251700 -1316.309 -1316.309 -2.538886 -0.48152851 -3.4276274 -3.7075021 -1316.309 0 251800 -1316.309 -1316.309 -1.0743207 0.80541438 0.0095258945 -4.0379023 -1316.309 0 251900 -1316.309 -1316.309 0.010661123 0.12778224 -0.12922973 0.03343086 -1316.309 0 252000 -1316.309 -1316.309 0.0028115993 0.0030054112 0.0021229022 0.0033064844 -1316.309 0 252100 -1316.309 -1316.309 1.4203314e-06 1.9379471e-06 7.20871e-07 1.6021761e-06 -1316.309 0 252163 -1316.309 -1316.309 -2.1580355e-08 -4.230758e-08 -2.0924752e-08 -1.5087323e-09 -1316.309 0 Loop time of 2.80465 on 1 procs for 806 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.26132764 -1316.30900099 -1316.30900099 Force two-norm initial, final = 9.50682 1.4514e-10 Force max component initial, final = 9.13198 4.29814e-11 Final line search alpha, max atom move = 1 4.29814e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9641 | 1.9641 | 1.9641 | 0.0 | 70.03 Neigh | 0.46779 | 0.46779 | 0.46779 | 0.0 | 16.68 Comm | 0.10469 | 0.10469 | 0.10469 | 0.0 | 3.73 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.03 Other | | 0.2668 | | | 9.51 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 = 214 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 : 252163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252163 -1316.9408 -1316.9408 -3341.0272 541.96822 -167.54348 -10397.506 -1316.9408 0 252200 -1317.0006 -1317.0006 -316.25999 -499.29896 -449.92487 0.44386386 -1317.0006 0 252300 -1317.0056 -1317.0056 -42.810961 0.76501149 -126.56655 -2.6313388 -1317.0056 0 252400 -1317.0057 -1317.0057 2.2965073 0.34645133 8.0664323 -1.5233617 -1317.0057 0 252500 -1317.0057 -1317.0057 0.33313365 0.7958122 -0.71343677 0.91702552 -1317.0057 0 252600 -1317.0057 -1317.0057 1.1656702 0.6766053 1.1501441 1.6702611 -1317.0057 0 252700 -1317.0057 -1317.0057 -1.610356 -0.25597582 -0.53353105 -4.041561 -1317.0057 0 252800 -1317.0057 -1317.0057 0.052480799 -0.3202653 -0.4116947 0.88940239 -1317.0057 0 252900 -1317.0057 -1317.0057 0.46645367 0.93600442 0.33146386 0.13189273 -1317.0057 0 253000 -1317.0057 -1317.0057 0.080648897 -0.018579675 0.1137779 0.14674846 -1317.0057 0 253100 -1317.0057 -1317.0057 0.023596686 0.032480606 -0.0095766511 0.047886104 -1317.0057 0 253200 -1317.0057 -1317.0057 0.005305248 -0.0025839257 0.015121213 0.0033784568 -1317.0057 0 253227 -1317.0057 -1317.0057 -0.00023696192 1.976045e-05 -0.00050500251 -0.00022564369 -1317.0057 0 Loop time of 3.48235 on 1 procs for 1064 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.94082446 -1317.00569509 -1317.00569509 Force two-norm initial, final = 10.9923 1.79715e-06 Force max component initial, final = 10.5636 5.12855e-07 Final line search alpha, max atom move = 1 5.12855e-07 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5778 | 2.5778 | 2.5778 | 0.0 | 74.02 Neigh | 0.38465 | 0.38465 | 0.38465 | 0.0 | 11.05 Comm | 0.16504 | 0.16504 | 0.16504 | 0.0 | 4.74 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.001267 | 0.001267 | 0.001267 | 0.0 | 0.04 Other | | 0.3533 | | | 10.15 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: 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 = 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 : 253227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253227 -1317.7281 -1317.7281 -3816.4975 411.25469 -149.26559 -11711.482 -1317.7281 0 253300 -1317.8094 -1317.8094 -1.860585 -208.71134 61.426634 141.70295 -1317.8094 0 253400 -1317.8112 -1317.8112 47.819735 72.396849 87.027226 -15.96487 -1317.8112 0 253500 -1317.8112 -1317.8112 -35.571422 48.477936 -58.244244 -96.947959 -1317.8112 0 253600 -1317.8112 -1317.8112 7.0310885 9.3978189 -1.2409195 12.936366 -1317.8112 0 253700 -1317.8112 -1317.8112 1.9105628 -4.191693 -1.110706 11.034087 -1317.8112 0 253800 -1317.8112 -1317.8112 0.72262681 3.36926 -1.3046032 0.10322365 -1317.8112 0 253900 -1317.8112 -1317.8112 0.63223389 -0.45786321 1.1549224 1.1996425 -1317.8112 0 254000 -1317.8112 -1317.8112 0.28786109 0.20390404 0.65757236 0.0021068697 -1317.8112 0 254026 -1317.8112 -1317.8112 0.020006514 0.04624715 0.10765539 -0.093882996 -1317.8112 0 Loop time of 2.46767 on 1 procs for 799 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.72805314 -1317.8112393 -1317.8112393 Force two-norm initial, final = 12.3698 0.000169064 Force max component initial, final = 11.893 0.000109272 Final line search alpha, max atom move = 1 0.000109272 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5778 | 1.5778 | 1.5778 | 0.0 | 63.94 Neigh | 0.55851 | 0.55851 | 0.55851 | 0.0 | 22.63 Comm | 0.14399 | 0.14399 | 0.14399 | 0.0 | 5.83 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.04 Other | | 0.1862 | | | 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: 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 = 276 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 : 254026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254026 -1318.6142 -1318.6142 -4140.519 257.89489 -122.98986 -12556.462 -1318.6142 0 254100 -1318.7108 -1318.7108 -107.72024 -88.420957 -456.84139 222.10162 -1318.7108 0 254200 -1318.7136 -1318.7136 -19.976027 -12.677235 -48.357483 1.1066386 -1318.7136 0 254300 -1318.7137 -1318.7137 13.476715 -13.356865 -43.693125 97.480135 -1318.7137 0 254400 -1318.7137 -1318.7137 0.57123267 1.3172777 -0.5483069 0.94472725 -1318.7137 0 254500 -1318.7137 -1318.7137 2.0562448 4.1697388 1.854305 0.14469045 -1318.7137 0 254600 -1318.7137 -1318.7137 0.91326615 0.5839099 1.4813285 0.67456009 -1318.7137 0 254700 -1318.7137 -1318.7137 -0.12566061 -0.020900875 -0.1846478 -0.17143315 -1318.7137 0 254726 -1318.7137 -1318.7137 -0.14872662 -0.029916642 -0.24484707 -0.17141616 -1318.7137 0 Loop time of 2.49969 on 1 procs for 700 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.61424772 -1318.71366918 -1318.71366918 Force two-norm initial, final = 13.272 0.000362501 Force max component initial, final = 12.7443 0.000248385 Final line search alpha, max atom move = 1 0.000248385 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7336 | 1.7336 | 1.7336 | 0.0 | 69.35 Neigh | 0.50159 | 0.50159 | 0.50159 | 0.0 | 20.07 Comm | 0.10844 | 0.10844 | 0.10844 | 0.0 | 4.34 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.03 Other | | 0.1551 | | | 6.20 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: 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 = 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 : 254726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254726 -1319.5724 -1319.5724 -4338.6682 -42.75873 59.757112 -13033.003 -1319.5724 0 254800 -1319.6792 -1319.6792 -425.85419 0.46754803 -828.63637 -449.39374 -1319.6792 0 254900 -1319.6814 -1319.6814 -5.4958432 -11.502352 4.230461 -9.2156389 -1319.6814 0 255000 -1319.6815 -1319.6815 3.4553228 -4.8918786 3.6837912 11.574056 -1319.6815 0 255100 -1319.6815 -1319.6815 -1.3247615 -15.247587 4.3839215 6.8893812 -1319.6815 0 255200 -1319.6815 -1319.6815 -0.248858 2.9360817 -3.9582493 0.27559353 -1319.6815 0 255300 -1319.6815 -1319.6815 0.086349119 -0.56747649 0.79655156 0.029972286 -1319.6815 0 255400 -1319.6815 -1319.6815 0.17353346 -0.25307075 1.1344547 -0.36078359 -1319.6815 0 255500 -1319.6815 -1319.6815 0.078675075 0.084548758 0.075090515 0.076385954 -1319.6815 0 255564 -1319.6815 -1319.6815 0.00045586278 0.012910368 0.0093972199 -0.020939999 -1319.6815 0 Loop time of 2.81825 on 1 procs for 838 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.57243156 -1319.68147244 -1319.68147244 Force two-norm initial, final = 13.782 6.29547e-05 Force max component initial, final = 13.2205 2.12426e-05 Final line search alpha, max atom move = 1 2.12426e-05 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1147 | 2.1147 | 2.1147 | 0.0 | 75.04 Neigh | 0.39571 | 0.39571 | 0.39571 | 0.0 | 14.04 Comm | 0.056195 | 0.056195 | 0.056195 | 0.0 | 1.99 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.03 Other | | 0.2505 | | | 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: 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 = 190 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 : 255564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255564 -1320.5484 -1320.5484 -4358.4506 -519.99851 236.84696 -12792.2 -1320.5484 0 255600 -1320.6503 -1320.6503 -271.79108 -1427.4677 450.55152 161.54291 -1320.6503 0 255700 -1320.6553 -1320.6553 -47.579721 -96.06238 54.061947 -100.73873 -1320.6553 0 255800 -1320.6553 -1320.6553 -8.6851671 11.843194 -25.759067 -12.139628 -1320.6553 0 255900 -1320.6553 -1320.6553 -2.2912865 2.9888613 -6.7953867 -3.0673342 -1320.6553 0 256000 -1320.6553 -1320.6553 -0.2759585 -0.35938276 -1.1553463 0.68685353 -1320.6553 0 256100 -1320.6553 -1320.6553 0.081969156 0.027736036 0.10027833 0.1178931 -1320.6553 0 256181 -1320.6553 -1320.6553 -0.21380908 -0.29486067 -0.1666161 -0.17995048 -1320.6553 0 Loop time of 2.14765 on 1 procs for 617 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.54840811 -1320.65532886 -1320.65532886 Force two-norm initial, final = 13.5488 0.000407341 Force max component initial, final = 12.9689 0.000298735 Final line search alpha, max atom move = 1 0.000298735 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4902 | 1.4902 | 1.4902 | 0.0 | 69.39 Neigh | 0.43559 | 0.43559 | 0.43559 | 0.0 | 20.28 Comm | 0.08812 | 0.08812 | 0.08812 | 0.0 | 4.10 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.03 Other | | 0.1329 | | | 6.19 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: 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 = 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 : 256181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256181 -1321.4549 -1321.4549 -4050.9006 -1123.7787 542.87353 -11571.797 -1321.4549 0 256200 -1321.5309 -1321.5309 -4104.456 -3715.4364 -4640.4797 -3957.452 -1321.5309 0 256300 -1321.5414 -1321.5414 -147.46269 46.976672 -325.99678 -163.36796 -1321.5414 0 256400 -1321.5416 -1321.5416 41.867998 48.771868 12.166407 64.665718 -1321.5416 0 256500 -1321.5416 -1321.5416 1.8183528 4.1708607 0.48352286 0.80067485 -1321.5416 0 256600 -1321.5416 -1321.5416 -2.437293 -0.095231086 -3.1933872 -4.0232606 -1321.5416 0 256700 -1321.5416 -1321.5416 -0.15984548 -0.14174313 -0.1918866 -0.14590671 -1321.5416 0 256800 -1321.5416 -1321.5416 -0.23707682 0.12946595 -0.42552637 -0.41517005 -1321.5416 0 256900 -1321.5416 -1321.5416 -0.002828203 -0.035599724 -0.026812064 0.053927179 -1321.5416 0 256933 -1321.5416 -1321.5416 -0.0040467948 -0.0048568785 -0.011407288 0.0041237827 -1321.5416 0 Loop time of 2.66091 on 1 procs for 752 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.45490639 -1321.54161314 -1321.54161314 Force two-norm initial, final = 12.3102 2.72676e-05 Force max component initial, final = 11.7252 1.15529e-05 Final line search alpha, max atom move = 1 1.15529e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9109 | 1.9109 | 1.9109 | 0.0 | 71.81 Neigh | 0.4445 | 0.4445 | 0.4445 | 0.0 | 16.70 Comm | 0.11066 | 0.11066 | 0.11066 | 0.0 | 4.16 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.03 Other | | 0.1938 | | | 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: 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 = 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 : 256933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256933 -1322.1686 -1322.1686 -3097.606 -1633.4481 1072.6327 -8732.0025 -1322.1686 0 257000 -1322.2165 -1322.2165 -93.554979 -156.74909 -171.82916 47.913308 -1322.2165 0 257100 -1322.2182 -1322.2182 -5.651797 -5.2139194 -6.171756 -5.5697155 -1322.2182 0 257200 -1322.2183 -1322.2183 -71.998591 -118.13614 -50.518091 -47.341539 -1322.2183 0 257300 -1322.2183 -1322.2183 3.2884481 8.885401 1.4024398 -0.42249661 -1322.2183 0 257400 -1322.2183 -1322.2183 0.34966021 0.29993067 0.16035553 0.58869443 -1322.2183 0 257430 -1322.2183 -1322.2183 -0.033760135 -0.011467732 -0.044684878 -0.045127796 -1322.2183 0 Loop time of 1.94247 on 1 procs for 497 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.16858787 -1322.21827226 -1322.21827226 Force two-norm initial, final = 9.46371 8.95016e-05 Force max component initial, final = 8.84353 4.5708e-05 Final line search alpha, max atom move = 1 4.5708e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2084 | 1.2084 | 1.2084 | 0.0 | 62.21 Neigh | 0.49809 | 0.49809 | 0.49809 | 0.0 | 25.64 Comm | 0.072586 | 0.072586 | 0.072586 | 0.0 | 3.74 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.03 Other | | 0.1626 | | | 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: 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 = 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 : 257430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257430 -1322.5635 -1322.5635 -1746.2907 -2215.1776 1700.8693 -4724.5639 -1322.5635 0 257500 -1322.5775 -1322.5775 -118.64462 -190.85249 -34.133292 -130.94807 -1322.5775 0 257600 -1322.5778 -1322.5778 3.9872212 -7.2363502 6.8609369 12.337077 -1322.5778 0 257700 -1322.5778 -1322.5778 -7.9805261 -10.47478 -8.6161672 -4.8506312 -1322.5778 0 257800 -1322.5778 -1322.5778 -0.71918562 1.1341251 -4.4644883 1.1728063 -1322.5778 0 257900 -1322.5778 -1322.5778 -0.17553216 -0.14997513 -0.17592165 -0.20069969 -1322.5778 0 258000 -1322.5778 -1322.5778 -0.051164271 -0.053359013 -0.047010706 -0.053123094 -1322.5778 0 258100 -1322.5778 -1322.5778 -0.039608998 -0.0136507 -0.070411637 -0.034764657 -1322.5778 0 258156 -1322.5778 -1322.5778 -0.016220118 -0.017818016 -0.021693277 -0.0091490617 -1322.5778 0 Loop time of 2.45866 on 1 procs for 726 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.56353628 -1322.57775394 -1322.57775394 Force two-norm initial, final = 5.75034 3.55686e-05 Force max component initial, final = 4.78326 2.19557e-05 Final line search alpha, max atom move = 1 2.19557e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0188 | 2.0188 | 2.0188 | 0.0 | 82.11 Neigh | 0.19669 | 0.19669 | 0.19669 | 0.0 | 8.00 Comm | 0.081275 | 0.081275 | 0.081275 | 0.0 | 3.31 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.04 Other | | 0.1609 | | | 6.54 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 Neighbor list builds = 142 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 : 258156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258156 -1322.5852 -1322.5852 -73.534503 -2500.8791 2295.9011 -15.62549 -1322.5852 0 258200 -1322.5857 -1322.5857 0.18582445 0.067713783 0.42688698 0.062872593 -1322.5857 0 258300 -1322.5857 -1322.5857 0.012630354 0.012648616 -0.0026986772 0.027941124 -1322.5857 0 258318 -1322.5857 -1322.5857 0.015460036 0.012834018 0.0019423455 0.031603743 -1322.5857 0 Loop time of 0.517728 on 1 procs for 162 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.58524561 -1322.58567609 -1322.58567609 Force two-norm initial, final = 3.43651 3.82712e-05 Force max component initial, final = 2.53148 3.19902e-05 Final line search alpha, max atom move = 1 3.19902e-05 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44525 | 0.44525 | 0.44525 | 0.0 | 86.00 Neigh | 0.0025067 | 0.0025067 | 0.0025067 | 0.0 | 0.48 Comm | 0.0095441 | 0.0095441 | 0.0095441 | 0.0 | 1.84 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.04 Other | | 0.06015 | | | 11.62 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: 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 = 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 : 258318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258318 -1322.2884 -1322.2884 1377.6975 -2496.6021 2599.1141 4030.5804 -1322.2884 0 258400 -1322.2985 -1322.2985 28.974268 -81.959735 86.4149 82.467637 -1322.2985 0 258500 -1322.2987 -1322.2987 -1.7601173 4.8418092 -9.2024441 -0.91971719 -1322.2987 0 258600 -1322.2987 -1322.2987 4.1398949 -0.89182362 5.7534071 7.5581013 -1322.2987 0 258700 -1322.2987 -1322.2987 -0.038709362 -0.014034643 -0.041704324 -0.060389118 -1322.2987 0 258800 -1322.2987 -1322.2987 -0.00040206572 -0.00088040233 -0.003701792 0.0033759972 -1322.2987 0 258900 -1322.2987 -1322.2987 2.5479376e-05 -0.00077045495 -0.00021989794 0.001066791 -1322.2987 0 259000 -1322.2987 -1322.2987 2.4854242e-06 3.9529422e-06 2.2113594e-06 1.2919709e-06 -1322.2987 0 259100 -1322.2987 -1322.2987 8.6124178e-07 1.6552981e-06 2.1415772e-06 -1.2131499e-06 -1322.2987 0 259163 -1322.2987 -1322.2987 -5.0765778e-08 -8.4499327e-08 -5.5181207e-08 -1.2616802e-08 -1322.2987 0 Loop time of 2.91131 on 1 procs for 845 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.28843415 -1322.298704 -1322.298704 Force two-norm initial, final = 5.62716 1.31942e-10 Force max component initial, final = 4.07987 8.55624e-11 Final line search alpha, max atom move = 1 8.55624e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1466 | 2.1466 | 2.1466 | 0.0 | 73.73 Neigh | 0.34582 | 0.34582 | 0.34582 | 0.0 | 11.88 Comm | 0.098178 | 0.098178 | 0.098178 | 0.0 | 3.37 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.016679 | 0.016679 | 0.016679 | 0.0 | 0.57 Other | | 0.3038 | | | 10.44 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: 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 = 186 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259163 -1321.8071 -1321.8071 2455.4672 504.70796 50.037864 6811.6558 -1321.8071 0 259200 -1321.8311 -1321.8311 -116.09759 -82.979909 -129.99977 -135.3131 -1321.8311 0 259300 -1321.8325 -1321.8325 -9.572984 0.12189081 -9.406927 -19.433916 -1321.8325 0 259400 -1321.8326 -1321.8326 -2.7415016 13.279736 -18.384814 -3.1194261 -1321.8326 0 259500 -1321.8326 -1321.8326 -2.3153026 -4.3339849 -2.5787109 -0.033212122 -1321.8326 0 259600 -1321.8326 -1321.8326 0.069573318 0.18493528 -1.4126302 1.4364148 -1321.8326 0 259700 -1321.8326 -1321.8326 0.91836696 1.4253233 1.0796252 0.25015244 -1321.8326 0 259800 -1321.8326 -1321.8326 -0.22058426 -0.11698998 -0.13666161 -0.40810119 -1321.8326 0 259900 -1321.8326 -1321.8326 -0.18650898 -0.7027518 0.0079844377 0.13524042 -1321.8326 0 260000 -1321.8326 -1321.8326 0.0070285423 0.0062081616 0.00097670371 0.013900762 -1321.8326 0 260015 -1321.8326 -1321.8326 -0.0015132826 -0.018550538 0.0040936497 0.0099170403 -1321.8326 0 Loop time of 2.89917 on 1 procs for 852 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 = -1321.80710391 -1321.83256704 -1321.83256704 Force two-norm initial, final = 7.23333 2.67833e-05 Force max component initial, final = 6.89589 1.87847e-05 Final line search alpha, max atom move = 1 1.87847e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1437 | 2.1437 | 2.1437 | 0.0 | 73.94 Neigh | 0.36638 | 0.36638 | 0.36638 | 0.0 | 12.64 Comm | 0.12628 | 0.12628 | 0.12628 | 0.0 | 4.36 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.03 Other | | 0.2616 | | | 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: 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 = 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 : 260015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260015 -1321.2634 -1321.2634 2776.1285 -2065.9879 2373.2321 8021.1412 -1321.2634 0 260100 -1321.2982 -1321.2982 45.206064 -8.6553799 116.19481 28.078763 -1321.2982 0 260200 -1321.2987 -1321.2987 -80.218619 -73.508121 -64.660173 -102.48756 -1321.2987 0 260300 -1321.2987 -1321.2987 1.0248194 7.2037397 1.3211146 -5.450396 -1321.2987 0 260400 -1321.2987 -1321.2987 -0.8155731 1.7656999 4.4171778 -8.629597 -1321.2987 0 260500 -1321.2987 -1321.2987 0.25987271 0.18048497 0.26665169 0.33248149 -1321.2987 0 260600 -1321.2987 -1321.2987 0.00075023545 0.00067918504 0.0010761875 0.00049533379 -1321.2987 0 260700 -1321.2987 -1321.2987 -2.3339112e-06 -2.2738338e-06 -2.5550763e-06 -2.1728235e-06 -1321.2987 0 260800 -1321.2987 -1321.2987 -5.7360755e-08 1.4334916e-08 -2.813753e-07 9.4958121e-08 -1321.2987 0 260801 -1321.2987 -1321.2987 5.0322939e-08 -2.61839e-08 3.4890217e-08 1.422625e-07 -1321.2987 0 Loop time of 2.60255 on 1 procs for 786 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.26338458 -1321.29868301 -1321.29868301 Force two-norm initial, final = 9.07642 1.76018e-10 Force max component initial, final = 8.12228 1.44047e-10 Final line search alpha, max atom move = 1 1.44047e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9797 | 1.9797 | 1.9797 | 0.0 | 76.07 Neigh | 0.28087 | 0.28087 | 0.28087 | 0.0 | 10.79 Comm | 0.12114 | 0.12114 | 0.12114 | 0.0 | 4.65 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.04 Other | | 0.2196 | | | 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: 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 = 155 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 : 260801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260801 -1320.6784 -1320.6784 3028.74 -1854.6967 2209.0499 8731.8668 -1320.6784 0 260900 -1320.7193 -1320.7193 -13.665029 -41.726324 -50.778365 51.509602 -1320.7193 0 261000 -1320.7196 -1320.7196 -23.878304 -81.769803 16.697716 -6.5628264 -1320.7196 0 261100 -1320.7197 -1320.7197 15.718507 0.64717238 24.697206 21.811142 -1320.7197 0 261200 -1320.7197 -1320.7197 -1.0559986 -0.36009687 -0.59869482 -2.209204 -1320.7197 0 261300 -1320.7197 -1320.7197 -0.2131769 -0.41661762 0.98092723 -1.2038403 -1320.7197 0 261351 -1320.7197 -1320.7197 -0.043434118 -0.062535401 -0.18166506 0.11389811 -1320.7197 0 Loop time of 2.1313 on 1 procs for 550 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.67836663 -1320.71969453 -1320.71969453 Force two-norm initial, final = 9.70698 0.000256451 Force max component initial, final = 8.84446 0.000184049 Final line search alpha, max atom move = 1 0.000184049 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3571 | 1.3571 | 1.3571 | 0.0 | 63.67 Neigh | 0.51302 | 0.51302 | 0.51302 | 0.0 | 24.07 Comm | 0.094817 | 0.094817 | 0.094817 | 0.0 | 4.45 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.03 Other | | 0.1656 | | | 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: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 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 : 261351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261351 -1320.1296 -1320.1296 2925.6037 -1618.1111 1917.9784 8476.9438 -1320.1296 0 261400 -1320.1656 -1320.1656 73.101029 40.803914 148.99555 29.503618 -1320.1656 0 261500 -1320.1676 -1320.1676 -63.896669 -0.54548515 -113.58258 -77.561943 -1320.1676 0 261600 -1320.1676 -1320.1676 -4.6668057 -10.070876 -11.61709 7.6875493 -1320.1676 0 261700 -1320.1676 -1320.1676 -1.1342707 -0.95112633 -0.9473708 -1.504315 -1320.1676 0 261800 -1320.1676 -1320.1676 -0.2385714 -0.060625984 -1.2746052 0.61951695 -1320.1676 0 261900 -1320.1676 -1320.1676 0.032678375 0.21931698 0.025447899 -0.14672975 -1320.1676 0 262000 -1320.1676 -1320.1676 0.056327743 0.1131148 0.038745004 0.017123427 -1320.1676 0 262100 -1320.1676 -1320.1676 -0.012321888 -0.0011347942 -0.018959658 -0.016871211 -1320.1676 0 262200 -1320.1676 -1320.1676 -4.4384514e-06 -4.2435409e-05 -8.576521e-06 3.7696576e-05 -1320.1676 0 262286 -1320.1676 -1320.1676 1.8027635e-07 9.0392801e-07 6.7434603e-08 -4.3053357e-07 -1320.1676 0 Loop time of 3.08166 on 1 procs for 935 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.12962246 -1320.16760489 -1320.16760489 Force two-norm initial, final = 9.33052 1.33433e-09 Force max component initial, final = 8.58893 9.16247e-10 Final line search alpha, max atom move = 1 9.16247e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2642 | 2.2642 | 2.2642 | 0.0 | 73.47 Neigh | 0.38561 | 0.38561 | 0.38561 | 0.0 | 12.51 Comm | 0.12875 | 0.12875 | 0.12875 | 0.0 | 4.18 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.04 Other | | 0.3018 | | | 9.79 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: 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 = 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 : 262286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262286 -1319.6557 -1319.6557 2544.5927 -1331.3523 1553.721 7411.4095 -1319.6557 0 262300 -1319.6794 -1319.6794 -178.70366 474.65642 -405.8793 -604.88809 -1319.6794 0 262400 -1319.6849 -1319.6849 -12.372959 -17.545882 -8.3478214 -11.225173 -1319.6849 0 262500 -1319.6849 -1319.6849 -2.8751976 -0.073203469 -7.0253895 -1.527 -1319.6849 0 262600 -1319.6849 -1319.6849 1.771895 1.763463 3.1788373 0.37338466 -1319.6849 0 262700 -1319.6849 -1319.6849 -0.039062981 -0.0033802119 -0.026308304 -0.087500428 -1319.6849 0 262800 -1319.6849 -1319.6849 -0.048394627 -0.15731986 -0.0078141432 0.019950125 -1319.6849 0 262900 -1319.6849 -1319.6849 -0.00023524194 0.00036971573 -0.0001312544 -0.00094418716 -1319.6849 0 262982 -1319.6849 -1319.6849 -0.00078721094 -0.0018385234 -0.0010786879 0.00055557844 -1319.6849 0 Loop time of 2.43002 on 1 procs for 696 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.65572277 -1319.68488056 -1319.68488056 Force two-norm initial, final = 8.11844 2.25123e-06 Force max component initial, final = 7.51161 1.86403e-06 Final line search alpha, max atom move = 1 1.86403e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7811 | 1.7811 | 1.7811 | 0.0 | 73.29 Neigh | 0.31866 | 0.31866 | 0.31866 | 0.0 | 13.11 Comm | 0.104 | 0.104 | 0.104 | 0.0 | 4.28 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.04 Other | | 0.2252 | | | 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: 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 = 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 : 262982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262982 -1319.2758 -1319.2758 2091.8586 -996.1301 1225.7926 6045.9132 -1319.2758 0 263000 -1319.2921 -1319.2921 185.49588 157.47479 787.75886 -388.74601 -1319.2921 0 263100 -1319.2949 -1319.2949 -106.40445 -233.5131 -26.03964 -59.660593 -1319.2949 0 263200 -1319.2951 -1319.2951 5.9436723 6.3909539 1.4439119 9.996151 -1319.2951 0 263300 -1319.2951 -1319.2951 0.18549072 -2.9778616 4.725351 -1.1910173 -1319.2951 0 263400 -1319.2951 -1319.2951 1.0323598 -0.60928136 2.6235101 1.0828506 -1319.2951 0 263500 -1319.2951 -1319.2951 0.23631126 -0.22503191 0.37117138 0.56279431 -1319.2951 0 263600 -1319.2951 -1319.2951 -0.093961048 -0.056362343 -0.093588795 -0.13193201 -1319.2951 0 263700 -1319.2951 -1319.2951 0.14926081 0.0054143598 0.095733976 0.34663408 -1319.2951 0 263800 -1319.2951 -1319.2951 -0.019261475 -0.0097102088 -0.023550844 -0.024523373 -1319.2951 0 263856 -1319.2951 -1319.2951 0.0060316479 0.005504841 0.0021329595 0.010457143 -1319.2951 0 Loop time of 3.05556 on 1 procs for 874 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.27579451 -1319.29508146 -1319.29508146 Force two-norm initial, final = 6.59437 1.25896e-05 Force max component initial, final = 6.12933 1.06012e-05 Final line search alpha, max atom move = 1 1.06012e-05 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2259 | 2.2259 | 2.2259 | 0.0 | 72.85 Neigh | 0.39731 | 0.39731 | 0.39731 | 0.0 | 13.00 Comm | 0.14121 | 0.14121 | 0.14121 | 0.0 | 4.62 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.03 Other | | 0.2899 | | | 9.49 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: 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 = 196 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 : 263856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263856 -1318.9994 -1318.9994 1541.474 -728.74936 904.01679 4449.1547 -1318.9994 0 263900 -1319.0094 -1319.0094 -42.087692 -56.53969 -50.810026 -18.913359 -1319.0094 0 264000 -1319.0098 -1319.0098 -13.02046 -10.429699 10.016289 -38.647968 -1319.0098 0 264100 -1319.0099 -1319.0099 -1.7407665 -3.9271258 0.023056624 -1.3182304 -1319.0099 0 264200 -1319.0099 -1319.0099 -0.1396308 -1.4550133 -1.1381917 2.1743125 -1319.0099 0 264300 -1319.0099 -1319.0099 0.23443525 -0.29297074 0.75079919 0.24547731 -1319.0099 0 264400 -1319.0099 -1319.0099 0.43807001 0.27386715 -0.22237288 1.2627157 -1319.0099 0 264500 -1319.0099 -1319.0099 -0.45087005 -0.74642765 -0.45633456 -0.14984794 -1319.0099 0 264600 -1319.0099 -1319.0099 0.039657873 0.063234478 0.028743327 0.026995814 -1319.0099 0 264700 -1319.0099 -1319.0099 -0.00028709838 -0.00048064548 -0.00074752093 0.00036687127 -1319.0099 0 264800 -1319.0099 -1319.0099 -1.4698255e-07 2.5785066e-07 -1.302249e-07 -5.6857339e-07 -1319.0099 0 264872 -1319.0099 -1319.0099 -9.3470943e-08 -1.0961912e-07 -5.5355737e-08 -1.1543798e-07 -1319.0099 0 Loop time of 3.31891 on 1 procs for 1016 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 = -1318.99941152 -1319.00985322 -1319.00985322 Force two-norm initial, final = 4.84917 2.0808e-10 Force max component initial, final = 4.51158 1.17056e-10 Final line search alpha, max atom move = 1 1.17056e-10 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4876 | 2.4876 | 2.4876 | 0.0 | 74.95 Neigh | 0.33738 | 0.33738 | 0.33738 | 0.0 | 10.17 Comm | 0.13675 | 0.13675 | 0.13675 | 0.0 | 4.12 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.04 Other | | 0.3557 | | | 10.72 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: 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 = 158 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264872 -1318.8306 -1318.8306 923.81769 -442.27853 511.40608 2702.3255 -1318.8306 0 264900 -1318.8341 -1318.8341 -58.022613 57.459232 -1.0915534 -230.43552 -1318.8341 0 265000 -1318.8345 -1318.8345 27.579234 72.077824 48.684983 -38.025106 -1318.8345 0 265100 -1318.8345 -1318.8345 -1.6419434 -9.5371298 2.3026172 2.3086823 -1318.8345 0 265200 -1318.8345 -1318.8345 -0.79951411 -0.58591931 -1.1977343 -0.61488869 -1318.8345 0 265300 -1318.8345 -1318.8345 -0.32577798 -0.12227293 0.36920553 -1.2242665 -1318.8345 0 265400 -1318.8345 -1318.8345 -0.099399506 0.053512135 -0.17619939 -0.17551126 -1318.8345 0 265445 -1318.8345 -1318.8345 0.046795739 0.001726205 0.024787959 0.11387305 -1318.8345 0 Loop time of 1.99437 on 1 procs for 573 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.83055724 -1318.83450585 -1318.83450585 Force two-norm initial, final = 2.93969 0.000171287 Force max component initial, final = 2.74072 0.00011549 Final line search alpha, max atom move = 1 0.00011549 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3557 | 1.3557 | 1.3557 | 0.0 | 67.98 Neigh | 0.39548 | 0.39548 | 0.39548 | 0.0 | 19.83 Comm | 0.072425 | 0.072425 | 0.072425 | 0.0 | 3.63 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.03 Other | | 0.1699 | | | 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: 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 = 168 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 : 265445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265445 -1318.7703 -1318.7703 325.45147 -192.03785 185.62718 982.76507 -1318.7703 0 265500 -1318.7708 -1318.7708 38.469735 -33.32014 172.26196 -23.532611 -1318.7708 0 265600 -1318.7708 -1318.7708 -4.480535 -0.0014332944 -8.5736333 -4.8665383 -1318.7708 0 265700 -1318.7708 -1318.7708 -2.2911546 -4.5159147 -1.251692 -1.1058572 -1318.7708 0 265800 -1318.7708 -1318.7708 0.12318273 0.15367682 0.1461819 0.069689461 -1318.7708 0 265900 -1318.7708 -1318.7708 -0.0003075982 -0.00028255229 -0.00029738415 -0.00034285817 -1318.7708 0 265952 -1318.7708 -1318.7708 -3.3677202e-05 4.1969026e-05 -0.00018170441 3.870378e-05 -1318.7708 0 Loop time of 1.63025 on 1 procs for 507 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.77030875 -1318.77084152 -1318.77084152 Force two-norm initial, final = 1.07453 1.94724e-07 Force max component initial, final = 0.996833 1.84312e-07 Final line search alpha, max atom move = 1 1.84312e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2985 | 1.2985 | 1.2985 | 0.0 | 79.65 Neigh | 0.13777 | 0.13777 | 0.13777 | 0.0 | 8.45 Comm | 0.043312 | 0.043312 | 0.043312 | 0.0 | 2.66 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.04 Other | | 0.1499 | | | 9.20 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: 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 = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265952 -1318.8184 -1318.8184 -272.63561 79.020136 -144.87765 -752.04931 -1318.8184 0 266000 -1318.8187 -1318.8187 -5.4673669 -8.9683065 -29.453405 22.019611 -1318.8187 0 266100 -1318.8187 -1318.8187 -8.8076421 -9.3686791 -5.8196023 -11.234645 -1318.8187 0 266200 -1318.8187 -1318.8187 -0.3221662 -0.91394105 -0.15522708 0.10266954 -1318.8187 0 266300 -1318.8187 -1318.8187 0.001008201 -0.0026208052 0.0041157488 0.0015296594 -1318.8187 0 266400 -1318.8187 -1318.8187 -8.4762854e-07 -1.4151582e-06 -3.6943678e-07 -7.5829066e-07 -1318.8187 0 266460 -1318.8187 -1318.8187 -4.4977817e-07 -3.1089945e-07 -5.6549181e-07 -4.7294325e-07 -1318.8187 0 Loop time of 1.76676 on 1 procs for 508 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.81841447 -1318.81870226 -1318.81870226 Force two-norm initial, final = 0.809004 8.18511e-10 Force max component initial, final = 0.762844 5.73592e-10 Final line search alpha, max atom move = 1 5.73592e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3524 | 1.3524 | 1.3524 | 0.0 | 76.55 Neigh | 0.19687 | 0.19687 | 0.19687 | 0.0 | 11.14 Comm | 0.063045 | 0.063045 | 0.063045 | 0.0 | 3.57 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.04 Other | | 0.1537 | | | 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: 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 = 104 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 : 266460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266460 -1318.9752 -1318.9752 -769.66122 463.31551 -441.79765 -2330.5015 -1318.9752 0 266500 -1318.9781 -1318.9781 22.165047 27.533193 -2.8968876 41.858837 -1318.9781 0 266600 -1318.9783 -1318.9783 -5.3411503 -3.920087 8.5429911 -20.646355 -1318.9783 0 266700 -1318.9783 -1318.9783 0.58730891 0.75178892 0.20826123 0.80187659 -1318.9783 0 266800 -1318.9783 -1318.9783 -0.81810569 0.11893844 -5.8551476 3.2818921 -1318.9783 0 266900 -1318.9783 -1318.9783 0.21285806 0.031575612 0.23687116 0.37012741 -1318.9783 0 267000 -1318.9783 -1318.9783 0.013742147 0.085927667 0.014056876 -0.058758101 -1318.9783 0 267100 -1318.9783 -1318.9783 0.0032859166 0.016627622 0.0099468085 -0.016716681 -1318.9783 0 267200 -1318.9783 -1318.9783 0.00094415826 0.035369496 0.0019250976 -0.034462119 -1318.9783 0 267300 -1318.9783 -1318.9783 0.00097812284 0.0011884274 0.0014881773 0.00025776382 -1318.9783 0 267356 -1318.9783 -1318.9783 -3.8995407e-05 -6.8434356e-05 1.2051617e-05 -6.0603482e-05 -1318.9783 0 Loop time of 1.78926 on 1 procs for 896 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.97520586 -1318.97829504 -1318.97829504 Force two-norm initial, final = 2.54886 9.41799e-08 Force max component initial, final = 2.36388 6.94066e-08 Final line search alpha, max atom move = 1 6.94066e-08 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3458 | 1.3458 | 1.3458 | 0.0 | 75.22 Neigh | 0.22263 | 0.22263 | 0.22263 | 0.0 | 12.44 Comm | 0.069326 | 0.069326 | 0.069326 | 0.0 | 3.87 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.06 Other | | 0.1502 | | | 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: 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 = 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 : 267356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267356 -1319.2398 -1319.2398 -1272.2162 707.96044 -684.46023 -3840.1488 -1319.2398 0 267400 -1319.248 -1319.248 41.479314 335.28367 -24.940044 -185.90569 -1319.248 0 267500 -1319.2484 -1319.2484 -68.746959 -108.70295 -65.151694 -32.386234 -1319.2484 0 267600 -1319.2484 -1319.2484 -3.1192266 -6.1829532 -0.12318241 -3.0515443 -1319.2484 0 267700 -1319.2484 -1319.2484 -0.94882428 -2.0707165 2.8704656 -3.6462219 -1319.2484 0 267800 -1319.2484 -1319.2484 2.7258945e-05 0.020602841 -0.031907477 0.011386413 -1319.2484 0 267900 -1319.2484 -1319.2484 0.004820738 0.0025969989 0.0031265706 0.0087386447 -1319.2484 0 267919 -1319.2484 -1319.2484 -0.013243848 0.0047806861 -0.023543229 -0.020969001 -1319.2484 0 Loop time of 1.99967 on 1 procs for 563 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.23978817 -1319.24843954 -1319.24843954 Force two-norm initial, final = 4.18586 3.2497e-05 Force max component initial, final = 3.89477 2.38748e-05 Final line search alpha, max atom move = 1 2.38748e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.363 | 1.363 | 1.363 | 0.0 | 68.16 Neigh | 0.41786 | 0.41786 | 0.41786 | 0.0 | 20.90 Comm | 0.06649 | 0.06649 | 0.06649 | 0.0 | 3.33 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.04 Other | | 0.1513 | | | 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: 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 = 169 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 : 267919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267919 -1319.6075 -1319.6075 -1804.9304 902.56586 -1047.5581 -5269.799 -1319.6075 0 268000 -1319.6239 -1319.6239 162.43086 242.66467 -10.458941 255.08685 -1319.6239 0 268100 -1319.6241 -1319.6241 6.3904588 8.6381351 3.2317124 7.3015288 -1319.6241 0 268200 -1319.6241 -1319.6241 0.18811095 -0.87301339 1.5561082 -0.11876199 -1319.6241 0 268300 -1319.6241 -1319.6241 -0.11078458 -0.44517808 3.3066671 -3.1938427 -1319.6241 0 268400 -1319.6241 -1319.6241 0.56427058 0.37681463 0.83442382 0.48157329 -1319.6241 0 268500 -1319.6241 -1319.6241 -0.17489521 -0.23219377 -0.1386427 -0.15384917 -1319.6241 0 268600 -1319.6241 -1319.6241 -0.18814394 -0.266075 -0.032018563 -0.26633824 -1319.6241 0 268700 -1319.6241 -1319.6241 0.00019463101 -0.088166682 0.0028255721 0.085925003 -1319.6241 0 268800 -1319.6241 -1319.6241 -3.6383278e-05 2.0593283e-05 5.4254976e-06 -0.00013516861 -1319.6241 0 268900 -1319.6241 -1319.6241 1.0268199e-05 3.896911e-06 1.4559644e-05 1.2348043e-05 -1319.6241 0 269000 -1319.6241 -1319.6241 1.0892302e-06 9.4754035e-07 7.2883733e-07 1.5913128e-06 -1319.6241 0 Loop time of 2.07767 on 1 procs for 1081 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.60745389 -1319.62411778 -1319.62411778 Force two-norm initial, final = 5.75188 2.03386e-09 Force max component initial, final = 5.34394 1.61373e-09 Final line search alpha, max atom move = 1 1.61373e-09 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5195 | 1.5195 | 1.5195 | 0.0 | 73.13 Neigh | 0.28778 | 0.28778 | 0.28778 | 0.0 | 13.85 Comm | 0.069108 | 0.069108 | 0.069108 | 0.0 | 3.33 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0012937 | 0.0012937 | 0.0012937 | 0.0 | 0.06 Other | | 0.1998 | | | 9.62 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: 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 = 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 : 269000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269000 -1320.069 -1320.069 -2216.8909 1130.1084 -1343.4176 -6437.3635 -1320.069 0 269100 -1320.0945 -1320.0945 -17.001951 -109.80629 168.16346 -109.36303 -1320.0945 0 269200 -1320.0946 -1320.0946 9.147121 13.489904 6.6257299 7.3257294 -1320.0946 0 269300 -1320.0946 -1320.0946 -3.9972102 -3.7441724 -5.7058463 -2.5416118 -1320.0946 0 269400 -1320.0946 -1320.0946 0.49380848 -0.15243153 0.81869118 0.81516577 -1320.0946 0 269500 -1320.0946 -1320.0946 0.29307166 0.81461534 0.04825356 0.016346086 -1320.0946 0 269600 -1320.0946 -1320.0946 0.017907265 0.030487145 0.058201348 -0.034966697 -1320.0946 0 269700 -1320.0946 -1320.0946 0.0037586848 0.0017861535 0.0088052184 0.00068468243 -1320.0946 0 269800 -1320.0946 -1320.0946 -8.8669696e-06 -7.8129534e-06 -7.0955289e-06 -1.1692427e-05 -1320.0946 0 269808 -1320.0946 -1320.0946 -1.138955e-07 -1.8405563e-09 -1.2673983e-07 -2.131061e-07 -1320.0946 0 Loop time of 1.80032 on 1 procs for 808 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.0690238 -1320.09462845 -1320.09462845 Force two-norm initial, final = 7.0478 3.32195e-10 Force max component initial, final = 6.52649 2.16063e-10 Final line search alpha, max atom move = 1 2.16063e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2835 | 1.2835 | 1.2835 | 0.0 | 71.29 Neigh | 0.25496 | 0.25496 | 0.25496 | 0.0 | 14.16 Comm | 0.069765 | 0.069765 | 0.069765 | 0.0 | 3.88 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.05 Other | | 0.1909 | | | 10.61 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: 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 = 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 : 269808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269808 -1320.6061 -1320.6061 -2550.0936 1364.0973 -1644.578 -7369.8001 -1320.6061 0 269900 -1320.6394 -1320.6394 -76.42896 -124.64964 -110.70095 6.0637107 -1320.6394 0 270000 -1320.6399 -1320.6399 13.763695 -6.3874328 -1.0686269 48.747144 -1320.6399 0 270100 -1320.6399 -1320.6399 -3.6736941 0.82697291 -4.0828862 -7.7651692 -1320.6399 0 270200 -1320.6399 -1320.6399 -0.55066282 -3.3758997 -0.63340532 2.3573165 -1320.6399 0 270300 -1320.6399 -1320.6399 -1.1337342 -1.2951173 -0.92844908 -1.1776361 -1320.6399 0 270318 -1320.6399 -1320.6399 -0.022352853 -0.12802695 -0.012066382 0.07303477 -1320.6399 0 Loop time of 1.14873 on 1 procs for 510 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 = -1320.60606524 -1320.63989321 -1320.63989321 Force two-norm initial, final = 8.10025 0.000263166 Force max component initial, final = 7.4698 0.000129712 Final line search alpha, max atom move = 1 0.000129712 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75345 | 0.75345 | 0.75345 | 0.0 | 65.59 Neigh | 0.21874 | 0.21874 | 0.21874 | 0.0 | 19.04 Comm | 0.056321 | 0.056321 | 0.056321 | 0.0 | 4.90 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.06 Other | | 0.1195 | | | 10.40 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: 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 = 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 : 270318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270318 -1321.1829 -1321.1829 -2687.9955 1615.8686 -1892.557 -7787.2982 -1321.1829 0 270400 -1321.2203 -1321.2203 -57.587878 -130.18993 -9.0684759 -33.505227 -1321.2203 0 270500 -1321.2209 -1321.2209 29.049896 -4.5790783 -0.91799273 92.646758 -1321.2209 0 270600 -1321.2209 -1321.2209 0.29135112 -1.5200537 0.49746132 1.8966458 -1321.2209 0 270700 -1321.2209 -1321.2209 1.9508114 1.5631734 1.3150782 2.9741826 -1321.2209 0 270800 -1321.2209 -1321.2209 1.360725 1.4331464 1.1490073 1.5000213 -1321.2209 0 270900 -1321.2209 -1321.2209 0.018973979 -0.069903734 0.12257479 0.0042508801 -1321.2209 0 270947 -1321.2209 -1321.2209 0.016837878 0.026756376 0.017382368 0.0063748914 -1321.2209 0 Loop time of 1.12686 on 1 procs for 629 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 = -1321.18292638 -1321.22088436 -1321.22088436 Force two-norm initial, final = 8.62251 4.06876e-05 Force max component initial, final = 7.89056 2.70989e-05 Final line search alpha, max atom move = 1 2.70989e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80726 | 0.80726 | 0.80726 | 0.0 | 71.64 Neigh | 0.17329 | 0.17329 | 0.17329 | 0.0 | 15.38 Comm | 0.044598 | 0.044598 | 0.044598 | 0.0 | 3.96 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.07 Other | | 0.1008 | | | 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: 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 = 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 : 270947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270947 -1321.736 -1321.736 -2508.4566 1846.6542 -2069.7418 -7302.2821 -1321.736 0 271000 -1321.7686 -1321.7686 340.36521 385.57979 76.257286 559.25856 -1321.7686 0 271100 -1321.7701 -1321.7701 -30.819332 -63.489104 -21.213581 -7.7553112 -1321.7701 0 271200 -1321.7701 -1321.7701 0.79503782 2.5715623 -18.504511 18.318062 -1321.7701 0 271300 -1321.7701 -1321.7701 -0.0083473977 1.0735531 0.8269376 -1.9255329 -1321.7701 0 271366 -1321.7701 -1321.7701 -0.91489706 -0.91704041 -0.9394452 -0.88820557 -1321.7701 0 Loop time of 0.945366 on 1 procs for 419 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.73603343 -1321.77011312 -1321.77011312 Force two-norm initial, final = 8.23043 0.00161044 Force max component initial, final = 7.39681 0.000951438 Final line search alpha, max atom move = 1 0.000951438 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56484 | 0.56484 | 0.56484 | 0.0 | 59.75 Neigh | 0.23071 | 0.23071 | 0.23071 | 0.0 | 24.40 Comm | 0.066457 | 0.066457 | 0.066457 | 0.0 | 7.03 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.05 Other | | 0.08279 | | | 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: 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 = 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 : 271366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271366 -1322.1693 -1322.1693 -1933.5844 1976.7617 -2156.2476 -5621.2673 -1322.1693 0 271400 -1322.1881 -1322.1881 -126.31656 -89.462627 -218.32018 -71.166876 -1322.1881 0 271500 -1322.1895 -1322.1895 -2.4500383 -1.3352972 -15.699973 9.6851553 -1322.1895 0 271600 -1322.1896 -1322.1896 7.0441889 21.735764 -8.8816313 8.2784338 -1322.1896 0 271700 -1322.1896 -1322.1896 -1.6782449 -1.6761294 1.6363661 -4.9949715 -1322.1896 0 271800 -1322.1896 -1322.1896 0.044237268 0.36674669 0.17956477 -0.41359965 -1322.1896 0 271900 -1322.1896 -1322.1896 0.026591138 0.076899004 0.021475965 -0.018601555 -1322.1896 0 271943 -1322.1896 -1322.1896 -0.004743196 -0.005181638 -0.034486527 0.025438577 -1322.1896 0 Loop time of 1.04668 on 1 procs for 577 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.16929703 -1322.18956278 -1322.18956278 Force two-norm initial, final = 6.65371 4.58414e-05 Force max component initial, final = 5.6924 3.49204e-05 Final line search alpha, max atom move = 1 3.49204e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75401 | 0.75401 | 0.75401 | 0.0 | 72.04 Neigh | 0.16091 | 0.16091 | 0.16091 | 0.0 | 15.37 Comm | 0.040591 | 0.040591 | 0.040591 | 0.0 | 3.88 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.06 Other | | 0.09034 | | | 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: 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 = 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 : 271943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271943 -1322.359 -1322.359 -788.86602 2090.7918 -2032.6885 -2424.7014 -1322.359 0 272000 -1322.3628 -1322.3628 -112.1387 -142.66157 -134.65621 -59.098334 -1322.3628 0 272100 -1322.363 -1322.363 -58.665635 -57.847495 -72.668433 -45.480977 -1322.363 0 272200 -1322.363 -1322.363 1.3090166 1.6701187 0.90583268 1.3510983 -1322.363 0 272300 -1322.363 -1322.363 -1.1676657 -4.7206767 2.9156717 -1.6979922 -1322.363 0 272400 -1322.363 -1322.363 -1.0451847 -1.7718255 -0.74851321 -0.61521532 -1322.363 0 272500 -1322.363 -1322.363 0.00077568925 -0.0054207976 0.0021092156 0.0056386498 -1322.363 0 272592 -1322.363 -1322.363 -0.00010858915 -0.00038942498 -0.00050894422 0.00057260176 -1322.363 0 Loop time of 1.47692 on 1 procs for 649 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.35897337 -1322.36298176 -1322.36298176 Force two-norm initial, final = 3.91496 1.04084e-06 Force max component initial, final = 2.45487 5.79746e-07 Final line search alpha, max atom move = 1 5.79746e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1057 | 1.1057 | 1.1057 | 0.0 | 74.86 Neigh | 0.19819 | 0.19819 | 0.19819 | 0.0 | 13.42 Comm | 0.060076 | 0.060076 | 0.060076 | 0.0 | 4.07 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.05 Other | | 0.112 | | | 7.58 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: 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 = 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 : 272592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272592 -1322.1986 -1322.1986 827.13747 2025.6539 -1700.3422 2156.1007 -1322.1986 0 272600 -1322.2007 -1322.2007 116.34365 -40.407258 263.6349 125.80331 -1322.2007 0 272700 -1322.2016 -1322.2016 -5.3406681 0.73345254 11.187733 -27.94319 -1322.2016 0 272800 -1322.2016 -1322.2016 -4.1286036 -0.23377153 -7.7714027 -4.3806367 -1322.2016 0 272900 -1322.2016 -1322.2016 1.6544975 -1.8287953 1.9287943 4.8634933 -1322.2016 0 273000 -1322.2016 -1322.2016 0.14488833 0.41204656 -0.47900712 0.50162555 -1322.2016 0 273100 -1322.2016 -1322.2016 0.04673387 0.041471944 0.061303434 0.037426233 -1322.2016 0 273142 -1322.2016 -1322.2016 0.0018650009 0.0034997517 7.0550505e-05 0.0020247004 -1322.2016 0 Loop time of 1.92282 on 1 procs for 550 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.1986397 -1322.20158371 -1322.20158371 Force two-norm initial, final = 3.52071 4.15349e-06 Force max component initial, final = 2.18274 3.54289e-06 Final line search alpha, max atom move = 1 3.54289e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.435 | 1.435 | 1.435 | 0.0 | 74.63 Neigh | 0.23672 | 0.23672 | 0.23672 | 0.0 | 12.31 Comm | 0.077923 | 0.077923 | 0.077923 | 0.0 | 4.05 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.05 Other | | 0.1721 | | | 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: 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 = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273142 -1321.6669 -1321.6669 2611.0122 1740.4992 -1204.7935 7297.3308 -1321.6669 0 273200 -1321.6957 -1321.6957 -332.47286 -389.48912 -333.16904 -274.76043 -1321.6957 0 273300 -1321.6966 -1321.6966 5.0153928 3.4780005 4.3832044 7.1849736 -1321.6966 0 273400 -1321.6967 -1321.6967 -0.46126249 0.4786655 -0.80180262 -1.0606503 -1321.6967 0 273500 -1321.6967 -1321.6967 -0.18897838 -5.1104854 5.9276717 -1.3841214 -1321.6967 0 273600 -1321.6967 -1321.6967 -1.858264 -1.3272539 -2.2337761 -2.0137619 -1321.6967 0 273700 -1321.6967 -1321.6967 -0.036535645 -0.12350693 -0.020158655 0.034058646 -1321.6967 0 273800 -1321.6967 -1321.6967 0.014920814 0.0057807127 0.025643887 0.013337842 -1321.6967 0 273900 -1321.6967 -1321.6967 -5.8990543e-07 1.7432006e-06 1.935516e-06 -5.4484329e-06 -1321.6967 0 274000 -1321.6967 -1321.6967 1.2210112e-07 3.2887745e-07 1.3860189e-09 3.6039901e-08 -1321.6967 0 274032 -1321.6967 -1321.6967 1.5641298e-08 2.165295e-08 6.6243811e-10 2.4608506e-08 -1321.6967 0 Loop time of 2.01438 on 1 procs for 890 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.66693948 -1321.69669295 -1321.69669295 Force two-norm initial, final = 8.02878 4.1436e-11 Force max component initial, final = 7.38811 2.49131e-11 Final line search alpha, max atom move = 1 2.49131e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3678 | 1.3678 | 1.3678 | 0.0 | 67.90 Neigh | 0.36155 | 0.36155 | 0.36155 | 0.0 | 17.95 Comm | 0.097533 | 0.097533 | 0.097533 | 0.0 | 4.84 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.05 Other | | 0.1862 | | | 9.24 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: 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 = 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 : 274032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274032 -1320.8563 -1320.8563 4109.5847 1285.9278 -704.53024 11747.357 -1320.8563 0 274100 -1320.9271 -1320.9271 -613.02565 -886.35306 -323.76452 -628.95936 -1320.9271 0 274200 -1320.9289 -1320.9289 58.884282 65.684707 75.716107 35.252033 -1320.9289 0 274300 -1320.9289 -1320.9289 -1.9541532 -1.9411384 0.259583 -4.1809043 -1320.9289 0 274400 -1320.9289 -1320.9289 -5.9191373 -17.754903 -9.7592194 9.7567107 -1320.9289 0 274500 -1320.9289 -1320.9289 0.38487073 -0.1860986 1.931911 -0.5912002 -1320.9289 0 274600 -1320.9289 -1320.9289 -0.05182403 -0.15998217 0.078165152 -0.073655068 -1320.9289 0 274700 -1320.9289 -1320.9289 -0.016508202 0.03039221 -0.052176697 -0.027740119 -1320.9289 0 274800 -1320.9289 -1320.9289 0.0074036214 0.03807508 0.03853482 -0.054399035 -1320.9289 0 274854 -1320.9289 -1320.9289 -8.4163298e-06 -2.3683844e-05 -2.8154633e-05 2.6589488e-05 -1320.9289 0 Loop time of 2.70614 on 1 procs for 822 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.85633922 -1320.92889562 -1320.92889562 Force two-norm initial, final = 12.5375 8.20229e-07 Force max component initial, final = 11.8966 1.9058e-07 Final line search alpha, max atom move = 1 1.9058e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9485 | 1.9485 | 1.9485 | 0.0 | 72.00 Neigh | 0.41455 | 0.41455 | 0.41455 | 0.0 | 15.32 Comm | 0.13597 | 0.13597 | 0.13597 | 0.0 | 5.02 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.04 Other | | 0.2059 | | | 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: 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 = 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 : 274854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274854 -1319.9126 -1319.9126 4975.0356 651.52031 -270.571 14544.158 -1319.9126 0 274900 -1320.0153 -1320.0153 418.4896 1263.5909 664.68905 -672.81117 -1320.0153 0 275000 -1320.0188 -1320.0188 -213.27503 -157.33098 -301.0595 -181.43461 -1320.0188 0 275100 -1320.0189 -1320.0189 -3.5491226 -13.414677 -4.9731978 7.740507 -1320.0189 0 275200 -1320.0189 -1320.0189 2.313993 3.2974104 -0.89538876 4.5399572 -1320.0189 0 275300 -1320.0189 -1320.0189 2.7975201 3.5067609 6.4684859 -1.5826864 -1320.0189 0 275400 -1320.0189 -1320.0189 -0.050692648 0.44092419 -0.75647044 0.1634683 -1320.0189 0 275500 -1320.0189 -1320.0189 -0.20794645 -0.29745779 -0.18649142 -0.13989014 -1320.0189 0 275600 -1320.0189 -1320.0189 -0.0057842173 -0.018434592 -0.0036431757 0.0047251164 -1320.0189 0 275700 -1320.0189 -1320.0189 -0.0019917132 -0.0015318648 -0.0030573341 -0.0013859407 -1320.0189 0 275750 -1320.0189 -1320.0189 -1.149829e-07 -1.723015e-05 -1.5284718e-05 3.2169919e-05 -1320.0189 0 Loop time of 2.70926 on 1 procs for 896 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.912612 -1320.01893272 -1320.01893272 Force two-norm initial, final = 15.4212 4.27797e-08 Force max component initial, final = 14.7349 3.25889e-08 Final line search alpha, max atom move = 1 3.25889e-08 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0347 | 2.0347 | 2.0347 | 0.0 | 75.10 Neigh | 0.32158 | 0.32158 | 0.32158 | 0.0 | 11.87 Comm | 0.090908 | 0.090908 | 0.090908 | 0.0 | 3.36 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.02072 | 0.02072 | 0.02072 | 0.0 | 0.76 Other | | 0.2411 | | | 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: 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 = 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 : 275750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275750 -1318.9567 -1318.9567 5262.7815 98.720753 52.358766 15637.265 -1318.9567 0 275800 -1319.0718 -1319.0718 613.15937 -299.49706 1163.5921 975.38303 -1319.0718 0 275900 -1319.0756 -1319.0756 -151.23426 -218.55732 12.768873 -247.91435 -1319.0756 0 276000 -1319.0757 -1319.0757 -12.452318 37.371368 -43.709567 -31.018754 -1319.0757 0 276100 -1319.0757 -1319.0757 0.9188374 1.7781649 -0.39429871 1.3726461 -1319.0757 0 276200 -1319.0757 -1319.0757 -0.0080721945 0.25393688 -0.13292152 -0.14523194 -1319.0757 0 276300 -1319.0757 -1319.0757 0.076881615 0.11081086 -0.032267351 0.15210134 -1319.0757 0 276400 -1319.0757 -1319.0757 -0.00029301424 -0.00014271744 0.00014376875 -0.00088009404 -1319.0757 0 276420 -1319.0757 -1319.0757 0.00021845311 -1.3928648e-05 0.00024226871 0.00042701926 -1319.0757 0 Loop time of 2.47136 on 1 procs for 670 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 = -1318.95672656 -1319.0756849 -1319.0756849 Force two-norm initial, final = 16.5506 8.12699e-07 Force max component initial, final = 15.8502 4.32804e-07 Final line search alpha, max atom move = 1 4.32804e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5737 | 1.5737 | 1.5737 | 0.0 | 63.68 Neigh | 0.58352 | 0.58352 | 0.58352 | 0.0 | 23.61 Comm | 0.095705 | 0.095705 | 0.095705 | 0.0 | 3.87 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.03 Other | | 0.2175 | | | 8.80 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: 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 = 237 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 : 276420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276420 -1318.0599 -1318.0599 5081.9445 -304.72873 167.28537 15383.277 -1318.0599 0 276500 -1318.1715 -1318.1715 -642.70591 853.23775 -877.88397 -1903.4715 -1318.1715 0 276600 -1318.1728 -1318.1728 7.0461984 34.569604 -10.678952 -2.7520566 -1318.1728 0 276700 -1318.1729 -1318.1729 7.3719642 2.9985889 -11.950205 31.067509 -1318.1729 0 276800 -1318.1729 -1318.1729 1.4537887 1.034632 1.7985231 1.528211 -1318.1729 0 276900 -1318.1729 -1318.1729 -0.71278787 -0.61629865 -1.2833962 -0.23866881 -1318.1729 0 277000 -1318.1729 -1318.1729 -0.034807855 0.049101303 -0.055602529 -0.097922338 -1318.1729 0 277058 -1318.1729 -1318.1729 0.087679388 0.060897008 0.095772759 0.1063684 -1318.1729 0 Loop time of 1.44006 on 1 procs for 638 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.05988715 -1318.17286962 -1318.17286962 Force two-norm initial, final = 16.2735 0.000158811 Force max component initial, final = 15.6012 0.00010787 Final line search alpha, max atom move = 1 0.00010787 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99044 | 0.99044 | 0.99044 | 0.0 | 68.78 Neigh | 0.27157 | 0.27157 | 0.27157 | 0.0 | 18.86 Comm | 0.046692 | 0.046692 | 0.046692 | 0.0 | 3.24 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.05 Other | | 0.1304 | | | 9.06 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: 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 = 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 : 277058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277058 -1317.2553 -1317.2553 4646.5384 -573.03701 236.79072 14275.861 -1317.2553 0 277100 -1317.3481 -1317.3481 -1008.1448 -1108.055 -1048.8908 -867.48875 -1317.3481 0 277200 -1317.3523 -1317.3523 29.846008 33.681964 30.558809 25.29725 -1317.3523 0 277300 -1317.3525 -1317.3525 38.196387 23.490282 19.049649 72.04923 -1317.3525 0 277400 -1317.3525 -1317.3525 0.088317963 0.85941344 -9.2768341 8.6823745 -1317.3525 0 277500 -1317.3525 -1317.3525 -0.18834463 -0.19787979 -0.28436932 -0.082784785 -1317.3525 0 277600 -1317.3525 -1317.3525 -0.00975939 0.024130872 0.10078467 -0.15419371 -1317.3525 0 277700 -1317.3525 -1317.3525 0.066180435 0.041465024 0.052878355 0.10419793 -1317.3525 0 277703 -1317.3525 -1317.3525 0.066375429 0.081825491 0.02164831 0.095652486 -1317.3525 0 Loop time of 2.08789 on 1 procs for 645 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.25529755 -1317.35250331 -1317.35250331 Force two-norm initial, final = 15.1018 0.000167005 Force max component initial, final = 14.486 9.70577e-05 Final line search alpha, max atom move = 1 9.70577e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4808 | 1.4808 | 1.4808 | 0.0 | 70.92 Neigh | 0.32455 | 0.32455 | 0.32455 | 0.0 | 15.54 Comm | 0.088127 | 0.088127 | 0.088127 | 0.0 | 4.22 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.04 Other | | 0.1935 | | | 9.27 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: 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 = 215 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 : 277703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277703 -1316.5589 -1316.5589 4134.9767 -616.68355 285.72153 12735.892 -1316.5589 0 277800 -1316.6349 -1316.6349 -58.034081 -62.959185 15.260633 -126.40369 -1316.6349 0 277900 -1316.6354 -1316.6354 -9.4393953 5.6495332 29.433541 -63.401261 -1316.6354 0 278000 -1316.6354 -1316.6354 3.1267925 1.8521781 3.4082765 4.1199228 -1316.6354 0 278100 -1316.6354 -1316.6354 -2.9477959 8.5113194 -12.253366 -5.1013412 -1316.6354 0 278200 -1316.6354 -1316.6354 -0.04241472 -0.023307734 0.045980135 -0.14991656 -1316.6354 0 278300 -1316.6354 -1316.6354 0.00041324805 0.0036053 0.00081005426 -0.0031756101 -1316.6354 0 278355 -1316.6354 -1316.6354 0.0014435055 0.00063931645 0.00078373036 0.0029074697 -1316.6354 0 Loop time of 2.07045 on 1 procs for 652 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 = -1316.55889185 -1316.63542224 -1316.63542224 Force two-norm initial, final = 13.4677 8.24197e-06 Force max component initial, final = 12.9303 2.9518e-06 Final line search alpha, max atom move = 1 2.9518e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4396 | 1.4396 | 1.4396 | 0.0 | 69.53 Neigh | 0.34572 | 0.34572 | 0.34572 | 0.0 | 16.70 Comm | 0.099403 | 0.099403 | 0.099403 | 0.0 | 4.80 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.04 Other | | 0.1847 | | | 8.92 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: 59569 ave 59569 max 59569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59569 Ave neighs/atom = 513.526 Neighbor list builds = 203 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 : 278355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278355 -1315.9711 -1315.9711 3451.2782 -774.42438 271.47538 10856.784 -1315.9711 0 278400 -1316.0252 -1316.0252 269.53033 103.66964 310.64887 394.2725 -1316.0252 0 278500 -1316.0274 -1316.0274 -5.8662549 -8.2040378 -10.863525 1.4687981 -1316.0274 0 278600 -1316.0274 -1316.0274 -2.2376695 -4.1672583 -2.1950987 -0.35065167 -1316.0274 0 278700 -1316.0274 -1316.0274 -1.548384 -2.8034338 -1.8829077 0.041189454 -1316.0274 0 278790 -1316.0274 -1316.0274 0.34355983 0.26513726 0.28485317 0.48068907 -1316.0274 0 Loop time of 1.31575 on 1 procs for 435 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.97108314 -1316.02741762 -1316.02741762 Force two-norm initial, final = 11.4951 0.00088556 Force max component initial, final = 11.0278 0.000488255 Final line search alpha, max atom move = 1 0.000488255 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8898 | 0.8898 | 0.8898 | 0.0 | 67.63 Neigh | 0.32318 | 0.32318 | 0.32318 | 0.0 | 24.56 Comm | 0.036034 | 0.036034 | 0.036034 | 0.0 | 2.74 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.04 Other | | 0.06611 | | | 5.02 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: 59561 ave 59561 max 59561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59561 Ave neighs/atom = 513.457 Neighbor list builds = 201 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 : 278790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278790 -1315.4885 -1315.4885 2798.0012 -751.20336 195.39042 8949.8166 -1315.4885 0 278800 -1315.5196 -1315.5196 1011.3273 2104.6018 -652.4135 1581.7935 -1315.5196 0 278900 -1315.5271 -1315.5271 -25.834197 68.8507 -302.66071 156.30742 -1315.5271 0 279000 -1315.5274 -1315.5274 -4.9574962 1.907886 -9.8146959 -6.9656786 -1315.5274 0 279100 -1315.5274 -1315.5274 1.8424679 1.6873956 1.7266146 2.1133934 -1315.5274 0 279200 -1315.5274 -1315.5274 1.6336566 4.0261571 0.50395004 0.3708627 -1315.5274 0 279300 -1315.5274 -1315.5274 0.44054989 0.034655586 0.6576052 0.62938889 -1315.5274 0 279400 -1315.5274 -1315.5274 0.25722459 0.52460896 0.057195527 0.18986929 -1315.5274 0 279500 -1315.5274 -1315.5274 0.02828759 -0.31134812 -0.042271759 0.43848265 -1315.5274 0 279541 -1315.5274 -1315.5274 0.0030401531 -0.0057234945 0.011548505 0.0032954491 -1315.5274 0 Loop time of 2.60319 on 1 procs for 751 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 = -1315.4885071 -1315.52741702 -1315.52741702 Force two-norm initial, final = 9.48261 1.36812e-05 Force max component initial, final = 9.09454 1.1739e-05 Final line search alpha, max atom move = 1 1.1739e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8046 | 1.8046 | 1.8046 | 0.0 | 69.32 Neigh | 0.43253 | 0.43253 | 0.43253 | 0.0 | 16.62 Comm | 0.096382 | 0.096382 | 0.096382 | 0.0 | 3.70 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.04 Other | | 0.2685 | | | 10.32 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: 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 = 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 : 279541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279541 -1315.108 -1315.108 2201.2953 -648.67754 177.53381 7075.0297 -1315.108 0 279600 -1315.1322 -1315.1322 75.716074 40.198058 107.23177 79.718389 -1315.1322 0 279700 -1315.1326 -1315.1326 -1.1942101 3.1522602 -2.8225072 -3.9123833 -1315.1326 0 279800 -1315.1327 -1315.1327 -2.3954401 -2.0673549 -5.2209027 0.10193743 -1315.1327 0 279900 -1315.1327 -1315.1327 0.059764745 -0.52777999 0.18593821 0.52113602 -1315.1327 0 280000 -1315.1327 -1315.1327 -0.04399288 -0.31464083 -0.055487971 0.23815016 -1315.1327 0 280100 -1315.1327 -1315.1327 -0.028844589 0.12262767 -0.074680352 -0.13448108 -1315.1327 0 280181 -1315.1327 -1315.1327 0.052271856 0.033966205 0.063459097 0.059390266 -1315.1327 0 Loop time of 2.19016 on 1 procs for 640 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.10803581 -1315.13265228 -1315.13265228 Force two-norm initial, final = 7.50038 9.77644e-05 Force max component initial, final = 7.19197 6.45243e-05 Final line search alpha, max atom move = 1 6.45243e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.569 | 1.569 | 1.569 | 0.0 | 71.64 Neigh | 0.31581 | 0.31581 | 0.31581 | 0.0 | 14.42 Comm | 0.13451 | 0.13451 | 0.13451 | 0.0 | 6.14 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.016896 | 0.016896 | 0.016896 | 0.0 | 0.77 Other | | 0.1538 | | | 7.02 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 = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280181 -1314.8254 -1314.8254 1650.298 -488.40723 158.31589 5280.9854 -1314.8254 0 280200 -1314.8374 -1314.8374 235.7209 301.89773 319.03075 86.234221 -1314.8374 0 280300 -1314.8392 -1314.8392 23.740627 63.40422 -9.2907793 17.108441 -1314.8392 0 280400 -1314.8392 -1314.8392 0.57786509 1.9925424 4.0379665 -4.2969136 -1314.8392 0 280500 -1314.8392 -1314.8392 -2.5931126 -1.5629508 -5.8499145 -0.36647271 -1314.8392 0 280600 -1314.8392 -1314.8392 -0.79889143 -0.37414972 -0.56503909 -1.4574855 -1314.8392 0 280700 -1314.8392 -1314.8392 -0.011407467 0.052426798 -0.11065009 0.024000889 -1314.8392 0 280800 -1314.8392 -1314.8392 -0.0067626655 -0.01611585 -0.0018010807 -0.0023710661 -1314.8392 0 280844 -1314.8392 -1314.8392 0.00086888168 7.6837589e-05 0.0017584887 0.00077131879 -1314.8392 0 Loop time of 2.25114 on 1 procs for 663 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.82541956 -1314.83924659 -1314.83924659 Force two-norm initial, final = 5.59687 1.98013e-06 Force max component initial, final = 5.36979 1.78841e-06 Final line search alpha, max atom move = 1 1.78841e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6642 | 1.6642 | 1.6642 | 0.0 | 73.93 Neigh | 0.30629 | 0.30629 | 0.30629 | 0.0 | 13.61 Comm | 0.085377 | 0.085377 | 0.085377 | 0.0 | 3.79 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.04 Other | | 0.1943 | | | 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: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 150 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280844 -1314.6372 -1314.6372 1082.0772 -359.8687 92.761567 3513.3387 -1314.6372 0 280900 -1314.6431 -1314.6431 -25.618534 -4.4594669 -7.0982976 -65.297839 -1314.6431 0 281000 -1314.6434 -1314.6434 -6.0232777 -6.1761797 -6.3250499 -5.5686036 -1314.6434 0 281100 -1314.6434 -1314.6434 1.1735816 -0.76869413 1.631404 2.6580349 -1314.6434 0 281200 -1314.6434 -1314.6434 -0.27098856 -0.23761029 -0.27682958 -0.29852582 -1314.6434 0 281300 -1314.6434 -1314.6434 0.031284131 0.06930442 -0.17694337 0.20149134 -1314.6434 0 281400 -1314.6434 -1314.6434 0.019889036 0.11365043 0.023205737 -0.077189058 -1314.6434 0 281500 -1314.6434 -1314.6434 -0.015830376 -0.061640099 0.009721896 0.0044270741 -1314.6434 0 281600 -1314.6434 -1314.6434 4.2098875e-05 8.2358069e-05 1.883806e-05 2.5100496e-05 -1314.6434 0 281700 -1314.6434 -1314.6434 -6.6090425e-07 -5.119179e-07 -6.5810943e-07 -8.1268543e-07 -1314.6434 0 281709 -1314.6434 -1314.6434 -1.3960155e-07 5.4649031e-08 -1.5570411e-07 -3.1774958e-07 -1314.6434 0 Loop time of 2.7262 on 1 procs for 865 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.63715842 -1314.64335678 -1314.64335678 Force two-norm initial, final = 3.72535 3.68615e-10 Force max component initial, final = 3.57319 3.23163e-10 Final line search alpha, max atom move = 1 3.23163e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0505 | 2.0505 | 2.0505 | 0.0 | 75.21 Neigh | 0.27566 | 0.27566 | 0.27566 | 0.0 | 10.11 Comm | 0.1298 | 0.1298 | 0.1298 | 0.0 | 4.76 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.04 Other | | 0.2691 | | | 9.87 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: 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 : 281709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281709 -1314.5406 -1314.5406 578.52358 -114.78224 39.03576 1811.3172 -1314.5406 0 281800 -1314.5423 -1314.5423 4.9348475 19.079865 -14.454049 10.178727 -1314.5423 0 281900 -1314.5423 -1314.5423 -0.34420308 0.15990121 2.3759885 -3.568499 -1314.5423 0 282000 -1314.5423 -1314.5423 -0.7498851 -1.775704 -2.0664203 1.5924691 -1314.5423 0 282100 -1314.5423 -1314.5423 0.10095329 0.063192598 0.20722725 0.032440023 -1314.5423 0 282200 -1314.5423 -1314.5423 -0.00021479827 -0.00023548406 -0.00024671089 -0.00016219986 -1314.5423 0 282300 -1314.5423 -1314.5423 -1.8593294e-08 2.8628217e-07 -4.1990523e-07 7.784318e-08 -1314.5423 0 282400 -1314.5423 -1314.5423 -2.1370517e-08 -2.4596309e-09 -5.5453713e-08 -6.1982064e-09 -1314.5423 0 282424 -1314.5423 -1314.5423 -2.4086833e-08 -2.9041476e-08 -4.3683976e-08 4.6495216e-10 -1314.5423 0 Loop time of 2.06399 on 1 procs for 715 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.54063961 -1314.54230108 -1314.54230108 Force two-norm initial, final = 1.91366 6.19188e-11 Force max component initial, final = 1.84244 4.44379e-11 Final line search alpha, max atom move = 1 4.44379e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5128 | 1.5128 | 1.5128 | 0.0 | 73.29 Neigh | 0.25447 | 0.25447 | 0.25447 | 0.0 | 12.33 Comm | 0.10066 | 0.10066 | 0.10066 | 0.0 | 4.88 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.04 Other | | 0.1951 | | | 9.45 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: 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 = 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 : 282424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282424 -1314.5357 -1314.5357 59.660562 23.787507 14.434459 140.75972 -1314.5357 0 282500 -1314.5357 -1314.5357 2.5536312 1.9264295 -1.3758786 7.1103426 -1314.5357 0 282600 -1314.5357 -1314.5357 1.071075 1.4013134 2.2238806 -0.41196891 -1314.5357 0 282700 -1314.5357 -1314.5357 -0.30974911 -0.34046093 -0.65009644 0.061310041 -1314.5357 0 282800 -1314.5357 -1314.5357 0.0022151836 -0.0043101009 -0.0057667403 0.016722392 -1314.5357 0 282900 -1314.5357 -1314.5357 0.00050140564 0.0045881136 0.00059301905 -0.0036769157 -1314.5357 0 283000 -1314.5357 -1314.5357 2.4085665e-05 -4.4448945e-05 0.00011042237 6.2835682e-06 -1314.5357 0 283100 -1314.5357 -1314.5357 -3.7167352e-07 -3.0088897e-06 -9.7871882e-07 2.8725879e-06 -1314.5357 0 283167 -1314.5357 -1314.5357 -1.8578218e-07 -2.5686084e-07 -1.3913109e-07 -1.613546e-07 -1314.5357 0 Loop time of 1.68059 on 1 procs for 743 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.53565933 -1314.53566892 -1314.53566892 Force two-norm initial, final = 0.150543 3.47465e-10 Force max component initial, final = 0.14319 2.61297e-10 Final line search alpha, max atom move = 1 2.61297e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4378 | 1.4378 | 1.4378 | 0.0 | 85.56 Neigh | 0.023841 | 0.023841 | 0.023841 | 0.0 | 1.42 Comm | 0.040566 | 0.040566 | 0.040566 | 0.0 | 2.41 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.05 Other | | 0.1773 | | | 10.55 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: 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 = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283167 -1314.6213 -1314.6213 -464.65944 128.35234 -26.720823 -1495.6098 -1314.6213 0 283200 -1314.6224 -1314.6224 6.5771096 13.676225 2.5167711 3.5383326 -1314.6224 0 283300 -1314.6225 -1314.6225 3.1893384 0.35154458 12.357371 -3.1409008 -1314.6225 0 283400 -1314.6225 -1314.6225 -0.24829943 2.0928061 -2.2728747 -0.56482969 -1314.6225 0 283500 -1314.6225 -1314.6225 -0.4356842 -0.50421559 0.021870435 -0.82470744 -1314.6225 0 283538 -1314.6225 -1314.6225 -0.50912737 -0.078555442 -0.67082525 -0.77800142 -1314.6225 0 Loop time of 0.961741 on 1 procs for 371 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.62129301 -1314.6224743 -1314.6224743 Force two-norm initial, final = 1.5829 0.00118259 Force max component initial, final = 1.52144 0.000791438 Final line search alpha, max atom move = 1 0.000791438 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73757 | 0.73757 | 0.73757 | 0.0 | 76.69 Neigh | 0.096235 | 0.096235 | 0.096235 | 0.0 | 10.01 Comm | 0.040846 | 0.040846 | 0.040846 | 0.0 | 4.25 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.04 Other | | 0.08659 | | | 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: 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 = 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 : 283538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283538 -1314.7986 -1314.7986 -906.07413 341.40112 -12.293251 -3047.3303 -1314.7986 0 283600 -1314.8035 -1314.8035 51.247388 -25.347623 3.6997066 175.39008 -1314.8035 0 283700 -1314.8037 -1314.8037 12.071365 13.75764 10.908196 11.54826 -1314.8037 0 283800 -1314.8037 -1314.8037 -1.3115151 -4.0284323 -2.2116763 2.3055632 -1314.8037 0 283900 -1314.8037 -1314.8037 0.3333353 0.47243722 0.8172165 -0.28964782 -1314.8037 0 284000 -1314.8037 -1314.8037 0.16566292 0.73281732 0.085987219 -0.32181578 -1314.8037 0 284100 -1314.8037 -1314.8037 -0.0038506943 0.048298857 -0.031096441 -0.028754499 -1314.8037 0 284200 -1314.8037 -1314.8037 0.041072167 0.0084494984 0.028236559 0.086530442 -1314.8037 0 284300 -1314.8037 -1314.8037 -8.1378521e-05 -0.00395345 0.0049138394 -0.001204525 -1314.8037 0 284400 -1314.8037 -1314.8037 -4.210992e-07 4.8133699e-06 -1.4320108e-06 -4.6446567e-06 -1314.8037 0 284449 -1314.8037 -1314.8037 1.0150569e-07 2.9475275e-07 6.1665627e-08 -5.1901308e-08 -1314.8037 0 Loop time of 2.95442 on 1 procs for 911 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.79860748 -1314.80365656 -1314.80365656 Force two-norm initial, final = 3.23438 3.45159e-10 Force max component initial, final = 3.09976 2.99781e-10 Final line search alpha, max atom move = 1 2.99781e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2159 | 2.2159 | 2.2159 | 0.0 | 75.00 Neigh | 0.33609 | 0.33609 | 0.33609 | 0.0 | 11.38 Comm | 0.14864 | 0.14864 | 0.14864 | 0.0 | 5.03 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.04 Other | | 0.2525 | | | 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: 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 = 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 : 284449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284449 -1315.0701 -1315.0701 -1467.139 376.47836 -146.35533 -4631.5402 -1315.0701 0 284500 -1315.0814 -1315.0814 -1.3600452 -3.6018586 48.272121 -48.750398 -1315.0814 0 284600 -1315.0819 -1315.0819 -16.404448 -10.103973 7.7873615 -46.896732 -1315.0819 0 284700 -1315.0819 -1315.0819 3.5396515 1.7467152 6.9013823 1.970857 -1315.0819 0 284800 -1315.0819 -1315.0819 -1.6218098 0.93690449 -0.36330457 -5.4390293 -1315.0819 0 284900 -1315.0819 -1315.0819 -0.056892622 -0.053765592 -0.050508324 -0.06640395 -1315.0819 0 285000 -1315.0819 -1315.0819 -0.013414945 -0.0079971938 -0.018295757 -0.013951885 -1315.0819 0 285100 -1315.0819 -1315.0819 -0.00052520731 -9.1711199e-05 -0.0023006601 0.00081674933 -1315.0819 0 285200 -1315.0819 -1315.0819 1.765601e-05 0.00015137096 -0.00011333319 1.493026e-05 -1315.0819 0 285273 -1315.0819 -1315.0819 6.3236861e-09 1.3604829e-10 -1.8648533e-08 3.7483543e-08 -1315.0819 0 Loop time of 1.38365 on 1 procs for 824 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 = -1315.07010713 -1315.08191359 -1315.08191359 Force two-norm initial, final = 4.90282 8.42659e-11 Force max component initial, final = 4.71061 3.81233e-11 Final line search alpha, max atom move = 1 3.81233e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0254 | 1.0254 | 1.0254 | 0.0 | 74.11 Neigh | 0.17393 | 0.17393 | 0.17393 | 0.0 | 12.57 Comm | 0.055599 | 0.055599 | 0.055599 | 0.0 | 4.02 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.07 Other | | 0.1276 | | | 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: 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 = 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 : 285273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285273 -1315.4392 -1315.4392 -1930.6508 510.68233 -157.21265 -6145.4221 -1315.4392 0 285300 -1315.4581 -1315.4581 455.09958 -183.31602 437.17431 1111.4405 -1315.4581 0 285400 -1315.4603 -1315.4603 -35.982041 -34.413559 -16.310516 -57.222048 -1315.4603 0 285500 -1315.4604 -1315.4604 -7.0243631 -18.361012 -9.951991 7.2399139 -1315.4604 0 285600 -1315.4604 -1315.4604 2.9189595 -0.78787142 10.582339 -1.0375886 -1315.4604 0 285700 -1315.4604 -1315.4604 -0.615214 -0.61226777 -1.2145777 -0.018796535 -1315.4604 0 285800 -1315.4604 -1315.4604 -0.86031109 -0.96341052 -0.81708014 -0.8004426 -1315.4604 0 285900 -1315.4604 -1315.4604 -0.079709942 -0.1384876 0.40265567 -0.50329789 -1315.4604 0 286000 -1315.4604 -1315.4604 -0.25160862 -0.23998674 -0.40566389 -0.10917522 -1315.4604 0 286100 -1315.4604 -1315.4604 -7.7894143e-05 0.00087478696 0.00051613014 -0.0016245995 -1315.4604 0 286167 -1315.4604 -1315.4604 3.2398899e-05 7.5674198e-05 7.3646813e-05 -5.2124315e-05 -1315.4604 0 Loop time of 2.08387 on 1 procs for 894 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 = -1315.43918624 -1315.46041259 -1315.46041259 Force two-norm initial, final = 6.50626 2.64161e-07 Force max component initial, final = 6.24904 7.6927e-08 Final line search alpha, max atom move = 1 7.6927e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5698 | 1.5698 | 1.5698 | 0.0 | 75.33 Neigh | 0.22807 | 0.22807 | 0.22807 | 0.0 | 10.94 Comm | 0.075616 | 0.075616 | 0.075616 | 0.0 | 3.63 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.06 Other | | 0.209 | | | 10.03 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: 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 = 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 : 286167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286167 -1315.9095 -1315.9095 -2432.5014 564.17538 -222.71562 -7638.9639 -1315.9095 0 286200 -1315.9405 -1315.9405 -111.44977 1706.2008 -912.85543 -1127.6947 -1315.9405 0 286300 -1315.9429 -1315.9429 52.859413 -14.175295 -20.447537 193.20107 -1315.9429 0 286400 -1315.943 -1315.943 -4.3760891 -4.9412726 -4.0540652 -4.1329295 -1315.943 0 286500 -1315.943 -1315.943 3.6016206 12.215536 -12.492731 11.082057 -1315.943 0 286600 -1315.943 -1315.943 0.030872071 -0.30616302 1.3779425 -0.9791633 -1315.943 0 286700 -1315.943 -1315.943 -0.096213556 0.68861164 -0.74788015 -0.22937215 -1315.943 0 286800 -1315.943 -1315.943 0.15985237 0.39816255 0.077197903 0.0041966593 -1315.943 0 286879 -1315.943 -1315.943 -0.052840111 -0.025423035 -0.071753002 -0.061344297 -1315.943 0 Loop time of 1.55354 on 1 procs for 712 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 = -1315.90951647 -1315.94297433 -1315.94297433 Force two-norm initial, final = 8.08372 0.000100638 Force max component initial, final = 7.76563 7.29203e-05 Final line search alpha, max atom move = 1 7.29203e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1122 | 1.1122 | 1.1122 | 0.0 | 71.59 Neigh | 0.23187 | 0.23187 | 0.23187 | 0.0 | 14.93 Comm | 0.059199 | 0.059199 | 0.059199 | 0.0 | 3.81 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.07 Other | | 0.149 | | | 9.59 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: 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 = 168 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286879 -1316.4854 -1316.4854 -2854.3251 640.71983 -203.63016 -9000.0649 -1316.4854 0 286900 -1316.5261 -1316.5261 -1221.6185 -615.41137 -274.20169 -2775.2425 -1316.5261 0 287000 -1316.5331 -1316.5331 23.858769 122.03486 -71.209984 20.751427 -1316.5331 0 287100 -1316.5332 -1316.5332 -27.624075 -25.03804 -49.831561 -8.0026225 -1316.5332 0 287200 -1316.5332 -1316.5332 0.20767584 4.7293623 -8.2705195 4.1641847 -1316.5332 0 287300 -1316.5332 -1316.5332 -10.330081 -13.535096 -4.859458 -12.595689 -1316.5332 0 287400 -1316.5332 -1316.5332 -0.65124882 -0.74772717 -0.6957166 -0.51030268 -1316.5332 0 287500 -1316.5332 -1316.5332 0.11613722 0.3065563 0.24432393 -0.20246856 -1316.5332 0 287600 -1316.5332 -1316.5332 -0.011968836 -0.018961202 -0.0051038485 -0.011841456 -1316.5332 0 287691 -1316.5332 -1316.5332 1.8243876e-06 3.2138765e-05 -2.4538032e-05 -2.1275705e-06 -1316.5332 0 Loop time of 2.10663 on 1 procs for 812 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.48536071 -1316.53324481 -1316.53324481 Force two-norm initial, final = 9.5275 8.17793e-08 Force max component initial, final = 9.14614 3.26455e-08 Final line search alpha, max atom move = 1 3.26455e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3897 | 1.3897 | 1.3897 | 0.0 | 65.97 Neigh | 0.41746 | 0.41746 | 0.41746 | 0.0 | 19.82 Comm | 0.099963 | 0.099963 | 0.099963 | 0.0 | 4.75 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.06 Other | | 0.1981 | | | 9.40 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: 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 = 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 : 287691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287691 -1317.1678 -1317.1678 -3371.606 527.47045 -262.68034 -10379.608 -1317.1678 0 287700 -1317.2125 -1317.2125 2000.1996 -291.12204 5497.2631 794.45782 -1317.2125 0 287800 -1317.2321 -1317.2321 -89.425964 -187.5179 21.469364 -102.22935 -1317.2321 0 287900 -1317.2325 -1317.2325 -96.552762 -120.73002 -28.210307 -140.71796 -1317.2325 0 288000 -1317.2325 -1317.2325 45.974459 14.869712 65.008648 58.045016 -1317.2325 0 288100 -1317.2325 -1317.2325 -0.13153788 0.062608811 0.9900471 -1.4472695 -1317.2325 0 288200 -1317.2325 -1317.2325 -0.099152317 0.13696866 -0.0022967222 -0.43212888 -1317.2325 0 288300 -1317.2325 -1317.2325 0.31025514 0.41007205 0.10438763 0.41630573 -1317.2325 0 288324 -1317.2325 -1317.2325 0.031484086 -0.21622184 0.39986389 -0.089189785 -1317.2325 0 Loop time of 2.0608 on 1 procs for 633 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.16783017 -1317.23249651 -1317.23249651 Force two-norm initial, final = 10.9753 0.000506302 Force max component initial, final = 10.5438 0.000406021 Final line search alpha, max atom move = 1 0.000406021 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2813 | 1.2813 | 1.2813 | 0.0 | 62.17 Neigh | 0.48542 | 0.48542 | 0.48542 | 0.0 | 23.55 Comm | 0.076761 | 0.076761 | 0.076761 | 0.0 | 3.72 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.04 Other | | 0.2162 | | | 10.49 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: 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 = 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 : 288324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288324 -1317.954 -1317.954 -3815.0665 443.15127 -233.24355 -11655.107 -1317.954 0 288400 -1318.0342 -1318.0342 116.13242 -61.19294 317.71959 91.870616 -1318.0342 0 288500 -1318.0362 -1318.0362 -5.0901655 -28.670583 9.0537628 4.3463234 -1318.0362 0 288600 -1318.0362 -1318.0362 0.5351544 1.9581582 -4.0905059 3.7378108 -1318.0362 0 288700 -1318.0362 -1318.0362 -0.12935705 0.079012331 0.076771027 -0.54385451 -1318.0362 0 288800 -1318.0362 -1318.0362 0.15049321 0.10839032 0.19235488 0.15073442 -1318.0362 0 288900 -1318.0362 -1318.0362 0.0083054204 0.036228255 0.014509241 -0.025821235 -1318.0362 0 288970 -1318.0362 -1318.0362 0.0070193855 -0.0083075122 0.010925383 0.018440286 -1318.0362 0 Loop time of 1.7394 on 1 procs for 646 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.95404317 -1318.03620576 -1318.03620576 Force two-norm initial, final = 12.3111 2.45147e-05 Force max component initial, final = 11.8339 1.87237e-05 Final line search alpha, max atom move = 1 1.87237e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1499 | 1.1499 | 1.1499 | 0.0 | 66.11 Neigh | 0.36978 | 0.36978 | 0.36978 | 0.0 | 21.26 Comm | 0.062263 | 0.062263 | 0.062263 | 0.0 | 3.58 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.05 Other | | 0.1564 | | | 8.99 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: 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 = 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 : 288970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288970 -1318.8309 -1318.8309 -4069.0091 279.89645 -144.66377 -12342.26 -1318.8309 0 289000 -1318.9196 -1318.9196 -972.47115 -1040.2137 -463.2233 -1413.9765 -1318.9196 0 289100 -1318.9264 -1318.9264 2.9765078 -20.861181 -13.524236 43.31494 -1318.9264 0 289200 -1318.9266 -1318.9266 2.546205 -47.093674 8.0788004 46.653488 -1318.9266 0 289300 -1318.9267 -1318.9267 18.015059 24.515051 14.837169 14.692957 -1318.9267 0 289400 -1318.9267 -1318.9267 -0.36476148 -0.64814256 -0.10698762 -0.33915426 -1318.9267 0 289500 -1318.9267 -1318.9267 -0.012902747 0.0024835788 -0.0094811691 -0.031710651 -1318.9267 0 289600 -1318.9267 -1318.9267 -0.0082443409 -0.0069255655 -0.011115659 -0.0066917977 -1318.9267 0 289700 -1318.9267 -1318.9267 -2.7824842e-06 -0.00015764183 4.2587127e-06 0.00014503567 -1318.9267 0 289771 -1318.9267 -1318.9267 6.5321148e-09 1.6377426e-08 -1.4556249e-08 1.7775167e-08 -1318.9267 0 Loop time of 2.2059 on 1 procs for 801 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.8309452 -1318.9266536 -1318.9266536 Force two-norm initial, final = 13.0483 4.6195e-11 Force max component initial, final = 12.525 1.80392e-11 Final line search alpha, max atom move = 1 1.80392e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4916 | 1.4916 | 1.4916 | 0.0 | 67.62 Neigh | 0.32681 | 0.32681 | 0.32681 | 0.0 | 14.82 Comm | 0.10762 | 0.10762 | 0.10762 | 0.0 | 4.88 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.05 Other | | 0.2786 | | | 12.63 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: 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 = 242 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 : 289771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289771 -1319.7629 -1319.7629 -4239.1215 5.6278489 -87.413378 -12635.579 -1319.7629 0 289800 -1319.8572 -1319.8572 -726.57034 952.54543 -2725.2739 -406.98258 -1319.8572 0 289900 -1319.865 -1319.865 -215.02742 -325.4987 -602.42388 282.84031 -1319.865 0 290000 -1319.8653 -1319.8653 -0.77339903 17.909572 -22.130799 1.9010301 -1319.8653 0 290100 -1319.8653 -1319.8653 -13.806657 -3.389094 -27.64602 -10.384858 -1319.8653 0 290200 -1319.8653 -1319.8653 -0.59357144 0.066986129 -0.90573567 -0.94196476 -1319.8653 0 290300 -1319.8653 -1319.8653 -0.025105189 -0.03527959 -0.084247464 0.044211486 -1319.8653 0 290397 -1319.8653 -1319.8653 0.036550356 0.053146874 0.056793613 -0.00028941996 -1319.8653 0 Loop time of 1.83232 on 1 procs for 626 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.76292286 -1319.86529501 -1319.86529501 Force two-norm initial, final = 13.3632 8.02087e-05 Force max component initial, final = 12.8157 5.75752e-05 Final line search alpha, max atom move = 1 5.75752e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.275 | 1.275 | 1.275 | 0.0 | 69.59 Neigh | 0.29708 | 0.29708 | 0.29708 | 0.0 | 16.21 Comm | 0.091079 | 0.091079 | 0.091079 | 0.0 | 4.97 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.04 Other | | 0.1682 | | | 9.18 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: 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 = 242 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 : 290397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290397 -1320.6885 -1320.6885 -4144.8717 -453.16534 149.93379 -12131.384 -1320.6885 0 290400 -1320.7024 -1320.7024 993.54786 -5199.9755 -6518.8051 14699.424 -1320.7024 0 290500 -1320.7833 -1320.7833 -56.523917 -0.99916809 -172.9419 4.3693167 -1320.7833 0 290600 -1320.7837 -1320.7837 51.479451 11.355193 86.77696 56.306199 -1320.7837 0 290700 -1320.7837 -1320.7837 -6.219909 -8.8826616 -2.5252097 -7.2518555 -1320.7837 0 290800 -1320.7837 -1320.7837 -1.3598932 -2.1573822 -0.28599693 -1.6363005 -1320.7837 0 290900 -1320.7837 -1320.7837 7.5053824e-05 0.0010264752 -0.0041277201 0.0033264064 -1320.7837 0 290904 -1320.7837 -1320.7837 0.00041100108 -4.2151881e-06 0.0030917332 -0.0018545148 -1320.7837 0 Loop time of 1.57248 on 1 procs for 507 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.68848173 -1320.78371075 -1320.78371075 Force two-norm initial, final = 12.8446 8.09459e-06 Force max component initial, final = 12.2976 3.13261e-06 Final line search alpha, max atom move = 1 3.13261e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96521 | 0.96521 | 0.96521 | 0.0 | 61.38 Neigh | 0.34348 | 0.34348 | 0.34348 | 0.0 | 21.84 Comm | 0.11711 | 0.11711 | 0.11711 | 0.0 | 7.45 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.04 Other | | 0.146 | | | 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: 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 = 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 : 290904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290904 -1321.5084 -1321.5084 -3669.7331 -1005.9563 463.21183 -10466.455 -1321.5084 0 291000 -1321.5778 -1321.5778 34.265642 -50.43663 -21.155967 174.38952 -1321.5778 0 291100 -1321.5786 -1321.5786 -74.717138 -62.644642 56.250128 -217.7569 -1321.5786 0 291200 -1321.5786 -1321.5786 -30.770266 -2.0357701 -65.60997 -24.665058 -1321.5786 0 291300 -1321.5786 -1321.5786 -3.621967 2.9191408 -8.3144986 -5.4705433 -1321.5786 0 291400 -1321.5786 -1321.5786 0.043652259 0.18321719 0.077881688 -0.1301421 -1321.5786 0 291500 -1321.5786 -1321.5786 0.040399022 0.13781914 0.087398282 -0.10402036 -1321.5786 0 291600 -1321.5786 -1321.5786 0.038439386 -0.094632232 -0.045421919 0.25537231 -1321.5786 0 291700 -1321.5786 -1321.5786 0.0020045619 -0.038839224 -0.00040937903 0.045262289 -1321.5786 0 291800 -1321.5786 -1321.5786 -0.00031057824 0.016200089 -0.0039440766 -0.013187747 -1321.5786 0 291859 -1321.5786 -1321.5786 0.0015311625 0.00095132886 0.001885451 0.0017567077 -1321.5786 0 Loop time of 3.51302 on 1 procs for 955 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.50840712 -1321.57863082 -1321.57863082 Force two-norm initial, final = 11.1325 2.95506e-06 Force max component initial, final = 10.6045 1.90948e-06 Final line search alpha, max atom move = 1 1.90948e-06 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6466 | 2.6466 | 2.6466 | 0.0 | 75.34 Neigh | 0.52255 | 0.52255 | 0.52255 | 0.0 | 14.87 Comm | 0.1175 | 0.1175 | 0.1175 | 0.0 | 3.34 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.03 Other | | 0.225 | | | 6.40 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: 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 = 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 : 291859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291859 -1322.0949 -1322.0949 -2530.7378 -1445.1635 1019.6717 -7166.7217 -1322.0949 0 291900 -1322.1261 -1322.1261 -213.6975 -218.05436 -133.64494 -289.39321 -1322.1261 0 292000 -1322.1279 -1322.1279 -44.112013 77.556464 -77.583407 -132.30909 -1322.1279 0 292100 -1322.128 -1322.128 -1.8919815 -2.8976567 -1.0472928 -1.7309949 -1322.128 0 292200 -1322.128 -1322.128 -12.484945 -9.8721787 -17.96152 -9.6211355 -1322.128 0 292300 -1322.128 -1322.128 -0.14979905 -0.52704365 -0.3110279 0.3886744 -1322.128 0 292400 -1322.128 -1322.128 0.023373423 -0.36867415 -0.034810327 0.47360475 -1322.128 0 292500 -1322.128 -1322.128 -0.11366896 0.45748827 -0.35361856 -0.44487657 -1322.128 0 292600 -1322.128 -1322.128 0.00029852739 -0.0020005534 -0.0033314694 0.0062276049 -1322.128 0 292700 -1322.128 -1322.128 8.096018e-05 0.00012555263 3.8008862e-05 7.9319052e-05 -1322.128 0 292800 -1322.128 -1322.128 -3.3080249e-08 -2.7625899e-07 1.4364257e-08 1.6265399e-07 -1322.128 0 292834 -1322.128 -1322.128 1.2398507e-07 1.6066719e-07 -2.5766383e-08 2.3705442e-07 -1322.128 0 Loop time of 4.29089 on 1 procs for 975 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.09486998 -1322.12795471 -1322.12795471 Force two-norm initial, final = 7.80518 3.08744e-10 Force max component initial, final = 7.25814 2.40095e-10 Final line search alpha, max atom move = 1 2.40095e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1442 | 3.1442 | 3.1442 | 0.0 | 73.28 Neigh | 0.52297 | 0.52297 | 0.52297 | 0.0 | 12.19 Comm | 0.20547 | 0.20547 | 0.20547 | 0.0 | 4.79 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.03 Other | | 0.4166 | | | 9.71 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: 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 = 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 : 292834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292834 -1322.3371 -1322.3371 -1052.5911 -1962.2012 1616.2894 -2811.8616 -1322.3371 0 292900 -1322.342 -1322.342 3.6658011 -30.87157 36.778602 5.0903713 -1322.342 0 293000 -1322.3422 -1322.3422 2.7033462 -7.6307427 16.933991 -1.1932097 -1322.3422 0 293100 -1322.3422 -1322.3422 -0.54616771 -0.19774335 -0.83017654 -0.61058325 -1322.3422 0 293200 -1322.3422 -1322.3422 -0.83659879 -3.2564065 0.44750427 0.29910585 -1322.3422 0 293300 -1322.3422 -1322.3422 -0.23390117 -0.41401808 -0.22205941 -0.065626011 -1322.3422 0 293400 -1322.3422 -1322.3422 -0.33873121 -0.44656436 -0.18702291 -0.38260636 -1322.3422 0 293500 -1322.3422 -1322.3422 -0.17848218 -0.27658407 -0.13175116 -0.12711129 -1322.3422 0 293580 -1322.3422 -1322.3422 0.049096567 0.015450085 0.14533804 -0.013498422 -1322.3422 0 Loop time of 3.01305 on 1 procs for 746 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.33707151 -1322.34216659 -1322.34216659 Force two-norm initial, final = 3.9393 0.000163539 Force max component initial, final = 2.84693 0.000147116 Final line search alpha, max atom move = 1 0.000147116 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2602 | 2.2602 | 2.2602 | 0.0 | 75.01 Neigh | 0.32048 | 0.32048 | 0.32048 | 0.0 | 10.64 Comm | 0.12235 | 0.12235 | 0.12235 | 0.0 | 4.06 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.04 Other | | 0.3087 | | | 10.25 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: 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 = 146 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293580 -1322.2133 -1322.2133 585.90444 -2155.4254 2055.6385 1857.5002 -1322.2133 0 293600 -1322.2154 -1322.2154 -74.899274 150.78694 -375.8628 0.3780374 -1322.2154 0 293700 -1322.2157 -1322.2157 -8.2871665 -2.1560149 -9.4105249 -13.29496 -1322.2157 0 293800 -1322.2157 -1322.2157 -1.248921 -2.8452044 4.8683398 -5.7698982 -1322.2157 0 293900 -1322.2157 -1322.2157 0.0031339677 -0.019977 -0.062047645 0.091426549 -1322.2157 0 294000 -1322.2157 -1322.2157 0.00043652707 -0.0017059643 0.0018668835 0.001148662 -1322.2157 0 294100 -1322.2157 -1322.2157 5.4531588e-07 -3.241492e-05 -5.2326415e-05 8.6377282e-05 -1322.2157 0 294200 -1322.2157 -1322.2157 -5.5346442e-08 -2.5076177e-06 2.0202997e-06 3.2127863e-07 -1322.2157 0 294247 -1322.2157 -1322.2157 -1.0487215e-06 -1.3024873e-06 -7.1541116e-07 -1.1282661e-06 -1322.2157 0 Loop time of 2.59368 on 1 procs for 667 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.21330341 -1322.21569675 -1322.21569675 Force two-norm initial, final = 3.60153 1.90756e-09 Force max component initial, final = 2.18207 1.3189e-09 Final line search alpha, max atom move = 1 1.3189e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0006 | 2.0006 | 2.0006 | 0.0 | 77.13 Neigh | 0.26013 | 0.26013 | 0.26013 | 0.0 | 10.03 Comm | 0.083609 | 0.083609 | 0.083609 | 0.0 | 3.22 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.04 Other | | 0.2482 | | | 9.57 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: 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 = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294247 -1321.809 -1321.809 1899.2984 -2283.535 2351.8781 5629.5522 -1321.809 0 294300 -1321.8269 -1321.8269 -100.74823 -58.413902 -106.61575 -137.21503 -1321.8269 0 294400 -1321.8275 -1321.8275 -28.34729 -16.565351 -17.547273 -50.929245 -1321.8275 0 294500 -1321.8276 -1321.8276 3.1779667 3.9338304 4.3615182 1.2385517 -1321.8276 0 294600 -1321.8276 -1321.8276 1.41338 2.6668342 0.63731477 0.93599121 -1321.8276 0 294700 -1321.8276 -1321.8276 1.1260321 -0.45402831 2.1150198 1.7171049 -1321.8276 0 294800 -1321.8276 -1321.8276 0.55170208 0.33010419 0.037614048 1.287388 -1321.8276 0 294900 -1321.8276 -1321.8276 0.16586871 0.35445155 -0.12117601 0.2643306 -1321.8276 0 295000 -1321.8276 -1321.8276 0.024505756 0.032968932 -0.021622542 0.062170878 -1321.8276 0 295100 -1321.8276 -1321.8276 0.010744286 0.024085529 -0.012256511 0.020403841 -1321.8276 0 295200 -1321.8276 -1321.8276 0.026643173 0.019668433 0.035356256 0.02490483 -1321.8276 0 295252 -1321.8276 -1321.8276 0.01277505 0.025665054 -0.019999257 0.032659353 -1321.8276 0 Loop time of 4.06273 on 1 procs for 1005 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.8090276 -1321.82755976 -1321.82755976 Force two-norm initial, final = 6.83378 5.23164e-05 Force max component initial, final = 5.69948 3.3063e-05 Final line search alpha, max atom move = 1 3.3063e-05 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0345 | 3.0345 | 3.0345 | 0.0 | 74.69 Neigh | 0.48142 | 0.48142 | 0.48142 | 0.0 | 11.85 Comm | 0.15091 | 0.15091 | 0.15091 | 0.0 | 3.71 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.04 Other | | 0.3941 | | | 9.70 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 = 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 : 295252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295252 -1321.3222 -1321.3222 2489.5187 517.90036 -48.087611 6998.7434 -1321.3222 0 295300 -1321.3481 -1321.3481 -343.41437 -708.03721 -430.2126 108.0067 -1321.3481 0 295400 -1321.3492 -1321.3492 -55.050096 -45.386348 76.743246 -196.50719 -1321.3492 0 295500 -1321.3493 -1321.3493 -7.3227887 -12.726967 -1.6618472 -7.5795515 -1321.3493 0 295600 -1321.3493 -1321.3493 -0.93138208 -3.9300467 2.2096132 -1.0737128 -1321.3493 0 295700 -1321.3493 -1321.3493 0.038986842 0.034934986 0.12091331 -0.038887765 -1321.3493 0 295702 -1321.3493 -1321.3493 0.40560857 0.070597747 0.33182597 0.814402 -1321.3493 0 Loop time of 1.98545 on 1 procs for 450 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.32218044 -1321.34927254 -1321.34927254 Force two-norm initial, final = 7.4379 0.000904071 Force max component initial, final = 7.08701 0.00082463 Final line search alpha, max atom move = 1 0.00082463 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.312 | 1.312 | 1.312 | 0.0 | 66.08 Neigh | 0.32792 | 0.32792 | 0.32792 | 0.0 | 16.52 Comm | 0.068547 | 0.068547 | 0.068547 | 0.0 | 3.45 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.03 Other | | 0.2762 | | | 13.91 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: 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 = 157 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 : 295702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295702 -1320.7177 -1320.7177 3104.5113 -1804.1759 2093.7363 9023.9734 -1320.7177 0 295800 -1320.7609 -1320.7609 -80.584229 74.780066 -219.02993 -97.502818 -1320.7609 0 295900 -1320.7611 -1320.7611 -3.1967025 -1.6941674 -3.4396151 -4.4563251 -1320.7611 0 296000 -1320.7611 -1320.7611 -8.1913177 10.091747 -24.03946 -10.626241 -1320.7611 0 296100 -1320.7611 -1320.7611 0.34020316 0.18418238 0.16440245 0.67202466 -1320.7611 0 296200 -1320.7611 -1320.7611 0.34444913 0.58373012 -0.28932147 0.73893875 -1320.7611 0 296300 -1320.7611 -1320.7611 0.068603622 0.23178736 0.048427714 -0.074404209 -1320.7611 0 296400 -1320.7611 -1320.7611 0.028980855 -0.078637503 0.080371062 0.085209004 -1320.7611 0 296500 -1320.7611 -1320.7611 -0.0037758715 0.00053882377 -0.0022104507 -0.0096559876 -1320.7611 0 296600 -1320.7611 -1320.7611 6.2022801e-05 -6.9769179e-05 -3.7862247e-05 0.00029369983 -1320.7611 0 296700 -1320.7611 -1320.7611 5.7796724e-05 6.7831286e-05 0.00011299393 -7.4350386e-06 -1320.7611 0 296795 -1320.7611 -1320.7611 9.5326339e-08 1.4833605e-08 -2.005737e-08 2.9120278e-07 -1320.7611 0 Loop time of 3.85098 on 1 procs for 1093 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.71774768 -1320.76111765 -1320.76111765 Force two-norm initial, final = 9.95939 6.04419e-10 Force max component initial, final = 9.1401 2.94931e-10 Final line search alpha, max atom move = 1 2.94931e-10 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8154 | 2.8154 | 2.8154 | 0.0 | 73.11 Neigh | 0.44217 | 0.44217 | 0.44217 | 0.0 | 11.48 Comm | 0.16853 | 0.16853 | 0.16853 | 0.0 | 4.38 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0016344 | 0.0016344 | 0.0016344 | 0.0 | 0.04 Other | | 0.4229 | | | 10.98 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: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 153 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 : 296795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296795 -1320.1089 -1320.1089 3230.6726 -1656.2699 1911.7212 9436.5666 -1320.1089 0 296800 -1320.1378 -1320.1378 -6368.3908 -7600.8066 -3586.4348 -7917.9311 -1320.1378 0 296900 -1320.1545 -1320.1545 151.5192 47.622773 -78.640185 485.575 -1320.1545 0 297000 -1320.1553 -1320.1553 5.3556938 7.4808612 3.8706381 4.715582 -1320.1553 0 297100 -1320.1553 -1320.1553 -0.92451694 -0.93777231 -0.25223358 -1.5835449 -1320.1553 0 297200 -1320.1553 -1320.1553 -3.5920309 -3.8302672 -0.027824511 -6.918001 -1320.1553 0 297235 -1320.1553 -1320.1553 -0.24551911 0.030559795 -0.32722655 -0.43989058 -1320.1553 0 Loop time of 2.12127 on 1 procs for 440 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.10887224 -1320.15531737 -1320.15531737 Force two-norm initial, final = 10.3136 0.000668453 Force max component initial, final = 9.56101 0.000445667 Final line search alpha, max atom move = 1 0.000445667 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4756 | 1.4756 | 1.4756 | 0.0 | 69.56 Neigh | 0.43334 | 0.43334 | 0.43334 | 0.0 | 20.43 Comm | 0.072467 | 0.072467 | 0.072467 | 0.0 | 3.42 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.03 Other | | 0.1391 | | | 6.56 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: 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 = 185 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 : 297235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297235 -1319.5535 -1319.5535 2996.7871 -1467.2729 1656.7359 8800.8983 -1319.5535 0 297300 -1319.5929 -1319.5929 -51.962056 -44.530848 -10.022226 -101.33309 -1319.5929 0 297400 -1319.5937 -1319.5937 -8.7936828 -27.339228 1.8849841 -0.926805 -1319.5937 0 297500 -1319.5938 -1319.5938 2.0672143 2.2427402 -4.795143 8.7540458 -1319.5938 0 297600 -1319.5938 -1319.5938 -0.67783229 -0.23088521 -1.1004774 -0.70213421 -1319.5938 0 297700 -1319.5938 -1319.5938 0.22747371 -0.89866781 1.383964 0.19712495 -1319.5938 0 297800 -1319.5938 -1319.5938 -0.12090181 0.17235726 -0.12855591 -0.40650679 -1319.5938 0 297900 -1319.5938 -1319.5938 -0.13666234 -0.062408022 -0.27823468 -0.069344334 -1319.5938 0 298000 -1319.5938 -1319.5938 0.018948589 0.01161772 0.0091925765 0.036035471 -1319.5938 0 298100 -1319.5938 -1319.5938 0.001605164 0.0015248461 0.00045632444 0.0028343216 -1319.5938 0 298158 -1319.5938 -1319.5938 -1.2542466e-05 -1.4475823e-05 -7.5003075e-05 5.1851499e-05 -1319.5938 0 Loop time of 3.4835 on 1 procs for 923 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.5535312 -1319.59378527 -1319.59378527 Force two-norm initial, final = 9.58237 2.17709e-07 Force max component initial, final = 8.91998 7.60381e-08 Final line search alpha, max atom move = 1 7.60381e-08 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4631 | 2.4631 | 2.4631 | 0.0 | 70.71 Neigh | 0.49249 | 0.49249 | 0.49249 | 0.0 | 14.14 Comm | 0.12325 | 0.12325 | 0.12325 | 0.0 | 3.54 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.04 Other | | 0.4031 | | | 11.57 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: 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 = 223 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 : 298158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298158 -1319.0804 -1319.0804 2594.048 -1191.04 1357.4797 7615.7042 -1319.0804 0 298200 -1319.1091 -1319.1091 457.33505 -210.7933 598.35109 984.44736 -1319.1091 0 298300 -1319.1104 -1319.1104 23.886329 10.357176 146.31569 -85.01388 -1319.1104 0 298400 -1319.1105 -1319.1105 -13.444836 -27.752166 -17.266241 4.6838993 -1319.1105 0 298500 -1319.1105 -1319.1105 21.316643 2.6250266 49.613459 11.711443 -1319.1105 0 298600 -1319.1105 -1319.1105 -0.40685374 -0.54309476 -1.6802136 1.0027472 -1319.1105 0 298700 -1319.1105 -1319.1105 0.095903177 0.14324587 0.023077858 0.1213858 -1319.1105 0 298800 -1319.1105 -1319.1105 0.037085013 0.059493226 0.0065324779 0.045229336 -1319.1105 0 298900 -1319.1105 -1319.1105 0.0056550424 0.035323052 -0.023520559 0.0051626337 -1319.1105 0 299000 -1319.1105 -1319.1105 -9.0047768e-07 -3.6219563e-07 -1.0715925e-07 -2.2320782e-06 -1319.1105 0 299066 -1319.1105 -1319.1105 -1.0890825e-07 -1.6486322e-07 -2.5265932e-08 -1.3659558e-07 -1319.1105 0 Loop time of 3.70896 on 1 procs for 908 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.08038475 -1319.11048034 -1319.11048034 Force two-norm initial, final = 8.26341 3.6642e-10 Force max component initial, final = 7.72122 1.67206e-10 Final line search alpha, max atom move = 1 1.67206e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7284 | 2.7284 | 2.7284 | 0.0 | 73.56 Neigh | 0.49375 | 0.49375 | 0.49375 | 0.0 | 13.31 Comm | 0.11331 | 0.11331 | 0.11331 | 0.0 | 3.06 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.04 Other | | 0.3719 | | | 10.03 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: 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 = 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 : 299066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299066 -1318.7046 -1318.7046 2062.2026 -913.25174 1040.5627 6059.2969 -1318.7046 0 299100 -1318.723 -1318.723 8.3612598 -2.8854864 26.343315 1.6259507 -1318.723 0 299200 -1318.724 -1318.724 -1.2480914 -6.3930215 -7.404912 10.053659 -1318.724 0 299300 -1318.7241 -1318.7241 0.78289342 3.3322577 -0.99048486 0.0069074692 -1318.7241 0 299400 -1318.7241 -1318.7241 6.0861872 6.3730142 8.8107926 3.0747547 -1318.7241 0 299500 -1318.7241 -1318.7241 -0.091783301 0.6162778 -0.15098978 -0.74063793 -1318.7241 0 299600 -1318.7241 -1318.7241 0.044323182 0.014671863 -0.027224043 0.14552173 -1318.7241 0 299644 -1318.7241 -1318.7241 0.00017379732 -0.00062921798 -1.568832e-05 0.0011662982 -1318.7241 0 Loop time of 2.54126 on 1 procs for 578 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.70463215 -1318.72406365 -1318.72406365 Force two-norm initial, final = 6.56391 2.11433e-06 Force max component initial, final = 6.145 1.18277e-06 Final line search alpha, max atom move = 1 1.18277e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8198 | 1.8198 | 1.8198 | 0.0 | 71.61 Neigh | 0.3814 | 0.3814 | 0.3814 | 0.0 | 15.01 Comm | 0.13841 | 0.13841 | 0.13841 | 0.0 | 5.45 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.03 Other | | 0.2006 | | | 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: 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 = 169 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 : 299644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299644 -1318.4328 -1318.4328 1440.1306 -708.5437 711.13762 4317.7978 -1318.4328 0 299700 -1318.4427 -1318.4427 -89.80217 -78.04487 110.99414 -302.35578 -1318.4427 0 299800 -1318.443 -1318.443 100.66279 105.62391 136.56882 59.795652 -1318.443 0 299900 -1318.443 -1318.443 23.472062 20.995832 17.466467 31.953887 -1318.443 0 300000 -1318.443 -1318.443 1.272294 2.372785 5.668114 -4.2240169 -1318.443 0 300100 -1318.443 -1318.443 0.33734767 -0.033845223 0.78308907 0.26279918 -1318.443 0 300200 -1318.443 -1318.443 -0.0025213988 0.035999085 0.092601791 -0.13616507 -1318.443 0 300300 -1318.443 -1318.443 0.015430382 0.0054567725 0.096102613 -0.055268238 -1318.443 0 300400 -1318.443 -1318.443 4.7435694e-05 4.7239829e-05 0.00027793891 -0.00018287166 -1318.443 0 300493 -1318.443 -1318.443 -7.3779508e-07 6.517538e-08 -1.1262169e-06 -1.1523437e-06 -1318.443 0 Loop time of 3.34283 on 1 procs for 849 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.43277635 -1318.44296724 -1318.44296724 Force two-norm initial, final = 4.68629 6.81712e-09 Force max component initial, final = 4.37989 1.29345e-09 Final line search alpha, max atom move = 1 1.29345e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3151 | 2.3151 | 2.3151 | 0.0 | 69.26 Neigh | 0.44495 | 0.44495 | 0.44495 | 0.0 | 13.31 Comm | 0.1856 | 0.1856 | 0.1856 | 0.0 | 5.55 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.03 Other | | 0.3958 | | | 11.84 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: 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 = 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 : 300493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300493 -1318.2675 -1318.2675 908.02746 -386.92323 452.39376 2658.6119 -1318.2675 0 300500 -1318.27 -1318.27 212.31023 148.43207 250.69122 237.8074 -1318.27 0 300600 -1318.2713 -1318.2713 8.1884746 45.279511 -0.21270849 -20.501379 -1318.2713 0 300700 -1318.2714 -1318.2714 -0.24415163 -0.25041767 0.12820585 -0.61024307 -1318.2714 0 300800 -1318.2714 -1318.2714 -0.53363146 -0.58607716 0.2655485 -1.2803657 -1318.2714 0 300900 -1318.2714 -1318.2714 -0.49635256 -0.53746873 -0.35515506 -0.59643388 -1318.2714 0 301000 -1318.2714 -1318.2714 0.033694137 0.021649765 0.038390393 0.041042252 -1318.2714 0 301100 -1318.2714 -1318.2714 -1.5119261e-05 -5.2452692e-05 -2.3836775e-05 3.0931683e-05 -1318.2714 0 301101 -1318.2714 -1318.2714 0.00024300958 0.00015825924 0.00025285646 0.00031791304 -1318.2714 0 Loop time of 2.21674 on 1 procs for 608 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.26749189 -1318.27136069 -1318.27136069 Force two-norm initial, final = 2.8788 4.47087e-07 Force max component initial, final = 2.6973 3.22538e-07 Final line search alpha, max atom move = 1 3.22538e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6478 | 1.6478 | 1.6478 | 0.0 | 74.33 Neigh | 0.2938 | 0.2938 | 0.2938 | 0.0 | 13.25 Comm | 0.095818 | 0.095818 | 0.095818 | 0.0 | 4.32 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.03 Other | | 0.1784 | | | 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: 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 = 116 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301101 -1318.2093 -1318.2093 315.52866 -177.36141 155.13027 968.81714 -1318.2093 0 301200 -1318.2098 -1318.2098 4.9021605 9.6744061 -10.073469 15.105544 -1318.2098 0 301300 -1318.2098 -1318.2098 -3.0315759 -3.2809223 -1.776755 -4.0370504 -1318.2098 0 301400 -1318.2098 -1318.2098 -0.28515076 -0.18574102 -0.018308043 -0.65140323 -1318.2098 0 301500 -1318.2098 -1318.2098 -0.012463945 -0.053484709 0.018659882 -0.0025670087 -1318.2098 0 301600 -1318.2098 -1318.2098 -0.040692422 -0.055623583 -0.041986739 -0.024466944 -1318.2098 0 301610 -1318.2098 -1318.2098 -0.017022316 0.052581098 -0.0020149767 -0.10163307 -1318.2098 0 Loop time of 2.08651 on 1 procs for 509 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.20930284 -1318.20981487 -1318.20981487 Force two-norm initial, final = 1.05212 0.000121628 Force max component initial, final = 0.983022 0.000103123 Final line search alpha, max atom move = 1 0.000103123 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5627 | 1.5627 | 1.5627 | 0.0 | 74.89 Neigh | 0.25164 | 0.25164 | 0.25164 | 0.0 | 12.06 Comm | 0.060084 | 0.060084 | 0.060084 | 0.0 | 2.88 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.012928 | 0.012928 | 0.012928 | 0.0 | 0.62 Other | | 0.1991 | | | 9.54 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: 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 = 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 : 301610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301610 -1318.2577 -1318.2577 -264.84789 101.48117 -127.15427 -768.87059 -1318.2577 0 301700 -1318.258 -1318.258 -60.659227 -31.953757 -86.814354 -63.209569 -1318.258 0 301800 -1318.258 -1318.258 -0.17788894 0.24019578 -0.61026488 -0.16359771 -1318.258 0 301900 -1318.258 -1318.258 0.0084531139 0.004841944 0.042596096 -0.022078698 -1318.258 0 302000 -1318.258 -1318.258 0.00066457008 -0.006441526 0.011935436 -0.0035002003 -1318.258 0 302100 -1318.258 -1318.258 1.0490668e-05 -7.4726412e-05 8.8530711e-05 1.7667704e-05 -1318.258 0 302200 -1318.258 -1318.258 3.4082185e-07 -3.2273852e-08 -5.4687606e-07 1.6016154e-06 -1318.258 0 302300 -1318.258 -1318.258 4.5297802e-08 3.0383021e-08 5.8022698e-08 4.7487687e-08 -1318.258 0 302337 -1318.258 -1318.258 -2.1940679e-07 -2.3517756e-07 -2.4566887e-07 -1.7737393e-07 -1318.258 0 Loop time of 2.9463 on 1 procs for 727 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.25770589 -1318.25800424 -1318.25800424 Force two-norm initial, final = 0.825697 3.90205e-10 Force max component initial, final = 0.780173 2.49273e-10 Final line search alpha, max atom move = 1 2.49273e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.409 | 2.409 | 2.409 | 0.0 | 81.76 Neigh | 0.12152 | 0.12152 | 0.12152 | 0.0 | 4.12 Comm | 0.10561 | 0.10561 | 0.10561 | 0.0 | 3.58 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.03 Other | | 0.309 | | | 10.49 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: 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 = 67 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 : 302337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302337 -1318.4132 -1318.4132 -734.53231 415.49036 -367.98965 -2251.0976 -1318.4132 0 302400 -1318.4161 -1318.4161 132.90204 162.62254 62.382557 173.70101 -1318.4161 0 302500 -1318.4162 -1318.4162 21.463577 35.62273 30.367565 -1.5995646 -1318.4162 0 302600 -1318.4162 -1318.4162 -3.2732555 5.3210899 -3.249085 -11.891771 -1318.4162 0 302700 -1318.4162 -1318.4162 -0.43278744 -0.36922404 -0.48797783 -0.44116046 -1318.4162 0 302800 -1318.4162 -1318.4162 0.038345366 0.01862434 0.038868583 0.057543175 -1318.4162 0 302900 -1318.4162 -1318.4162 -0.027967167 -0.044759943 -0.017161301 -0.021980256 -1318.4162 0 302989 -1318.4162 -1318.4162 0.012723012 0.012687129 0.0064364197 0.019045489 -1318.4162 0 Loop time of 2.60818 on 1 procs for 652 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.41315312 -1318.41622696 -1318.41622696 Force two-norm initial, final = 2.45373 2.66652e-05 Force max component initial, final = 2.28412 1.9325e-05 Final line search alpha, max atom move = 1 1.9325e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8575 | 1.8575 | 1.8575 | 0.0 | 71.22 Neigh | 0.37689 | 0.37689 | 0.37689 | 0.0 | 14.45 Comm | 0.10918 | 0.10918 | 0.10918 | 0.0 | 4.19 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.03 Other | | 0.2635 | | | 10.10 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: 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 = 160 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 : 302989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302989 -1318.6749 -1318.6749 -1244.0352 644.96034 -590.2335 -3786.8324 -1318.6749 0 303000 -1318.6819 -1318.6819 -196.12958 100.34291 41.30618 -730.03782 -1318.6819 0 303100 -1318.6836 -1318.6836 -88.731555 -136.05408 -38.352421 -91.788168 -1318.6836 0 303200 -1318.6836 -1318.6836 -3.7826882 8.6261845 -13.632675 -6.3415737 -1318.6836 0 303300 -1318.6836 -1318.6836 -1.6958559 4.8113358 -5.1301272 -4.7687763 -1318.6836 0 303400 -1318.6836 -1318.6836 2.4985548 2.423221 2.0784039 2.9940394 -1318.6836 0 303500 -1318.6836 -1318.6836 -0.0006328887 0.022718117 -0.0026326539 -0.021984129 -1318.6836 0 303600 -1318.6836 -1318.6836 -0.0049634853 0.0016621669 -0.012920797 -0.0036318258 -1318.6836 0 303700 -1318.6836 -1318.6836 3.2286712e-05 4.4939383e-05 2.1749092e-05 3.0171662e-05 -1318.6836 0 303800 -1318.6836 -1318.6836 2.1569837e-07 -7.0428183e-07 3.4256621e-07 1.0088107e-06 -1318.6836 0 303837 -1318.6836 -1318.6836 -5.0720386e-08 -5.1483319e-08 -6.6508734e-08 -3.4169104e-08 -1318.6836 0 Loop time of 3.36765 on 1 procs for 848 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.67494416 -1318.68363424 -1318.68363424 Force two-norm initial, final = 4.11126 1.29038e-10 Force max component initial, final = 3.84201 6.74682e-11 Final line search alpha, max atom move = 1 6.74682e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3728 | 2.3728 | 2.3728 | 0.0 | 70.46 Neigh | 0.54806 | 0.54806 | 0.54806 | 0.0 | 16.27 Comm | 0.10267 | 0.10267 | 0.10267 | 0.0 | 3.05 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.03 Other | | 0.3428 | | | 10.18 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: 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 = 202 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 : 303837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303837 -1319.0404 -1319.0404 -1770.7937 847.40965 -825.19014 -5334.6005 -1319.0404 0 303900 -1319.0567 -1319.0567 -39.645834 -62.304061 -43.287584 -13.345857 -1319.0567 0 304000 -1319.0572 -1319.0572 -13.795077 -12.822187 15.312744 -43.875789 -1319.0572 0 304100 -1319.0572 -1319.0572 4.0220706 9.2529415 8.4533622 -5.6400919 -1319.0572 0 304200 -1319.0572 -1319.0572 4.9106135 0.53494435 7.0348085 7.1620876 -1319.0572 0 304203 -1319.0572 -1319.0572 0.15446982 0.16793557 0.19353083 0.10194305 -1319.0572 0 Loop time of 1.60888 on 1 procs for 366 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.04043233 -1319.05722724 -1319.05722724 Force two-norm initial, final = 5.77031 0.000615091 Force max component initial, final = 5.41146 0.00019628 Final line search alpha, max atom move = 1 0.00019628 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 64.18 Neigh | 0.34723 | 0.34723 | 0.34723 | 0.0 | 21.58 Comm | 0.085173 | 0.085173 | 0.085173 | 0.0 | 5.29 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.03 Other | | 0.1433 | | | 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: 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 = 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 : 304203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304203 -1319.5025 -1319.5025 -2271.7678 1016.4175 -1160.801 -6670.9199 -1319.5025 0 304300 -1319.5289 -1319.5289 -178.94996 -91.752725 -171.94193 -273.15522 -1319.5289 0 304400 -1319.529 -1319.529 3.0193759 5.4004914 11.164803 -7.5071667 -1319.529 0 304500 -1319.529 -1319.529 -0.62054988 -1.206704 -0.39906618 -0.25587949 -1319.529 0 304600 -1319.529 -1319.529 -0.38267626 -4.2368447 1.1957967 1.8930193 -1319.529 0 304700 -1319.529 -1319.529 0.012122583 0.0085855023 0.10150631 -0.073724064 -1319.529 0 304800 -1319.529 -1319.529 0.016143919 -0.11643058 0.17445433 -0.0095919971 -1319.529 0 304885 -1319.529 -1319.529 -0.047581447 0.015593773 -0.055596318 -0.1027418 -1319.529 0 Loop time of 2.67541 on 1 procs for 682 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.50249774 -1319.52900112 -1319.52900112 Force two-norm initial, final = 7.2264 0.000143517 Force max component initial, final = 6.76555 0.000104202 Final line search alpha, max atom move = 1 0.000104202 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.89 | 1.89 | 1.89 | 0.0 | 70.64 Neigh | 0.41189 | 0.41189 | 0.41189 | 0.0 | 15.40 Comm | 0.17368 | 0.17368 | 0.17368 | 0.0 | 6.49 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.03 Other | | 0.1988 | | | 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: 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 = 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 : 304885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304885 -1320.0468 -1320.0468 -2606.9586 1244.5991 -1401.7004 -7663.7747 -1320.0468 0 304900 -1320.0771 -1320.0771 1279.3501 259.78766 1448.9906 2129.2722 -1320.0771 0 305000 -1320.0821 -1320.0821 43.592232 148.69541 -55.837136 37.91842 -1320.0821 0 305100 -1320.0825 -1320.0825 10.673791 16.182047 12.964885 2.8744416 -1320.0825 0 305200 -1320.0825 -1320.0825 -3.7710142 -13.361072 -3.5359349 5.5839639 -1320.0825 0 305300 -1320.0825 -1320.0825 -0.24586159 -0.0035605843 -0.20018368 -0.53384052 -1320.0825 0 305400 -1320.0825 -1320.0825 0.39698932 0.027102407 0.7388374 0.42502815 -1320.0825 0 305500 -1320.0825 -1320.0825 -0.12265621 -0.091998637 -0.31616536 0.040195374 -1320.0825 0 305594 -1320.0825 -1320.0825 0.013153878 -0.00056259444 0.028393652 0.011630578 -1320.0825 0 Loop time of 2.88645 on 1 procs for 709 steps with 116 atoms 47.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.04677761 -1320.08253034 -1320.08253034 Force two-norm initial, final = 8.32774 3.12712e-05 Force max component initial, final = 7.77033 2.87808e-05 Final line search alpha, max atom move = 1 2.87808e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0443 | 2.0443 | 2.0443 | 0.0 | 70.82 Neigh | 0.42777 | 0.42777 | 0.42777 | 0.0 | 14.82 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 4.13 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.004853 | 0.004853 | 0.004853 | 0.0 | 0.17 Other | | 0.2901 | | | 10.05 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: 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 = 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 : 305594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305594 -1320.6446 -1320.6446 -2861.6725 1396.2817 -1632.3688 -8348.9305 -1320.6446 0 305600 -1320.6732 -1320.6732 134.86231 -18.178852 -93.589095 516.35489 -1320.6732 0 305700 -1320.6867 -1320.6867 -42.043116 -63.259969 -34.578407 -28.290974 -1320.6867 0 305800 -1320.6868 -1320.6868 90.189655 74.726121 -7.2366634 203.07951 -1320.6868 0 305900 -1320.6868 -1320.6868 -1.2780813 -8.0013055 -3.5213878 7.6884495 -1320.6868 0 306000 -1320.6868 -1320.6868 -3.3400205 -4.4969763 -3.5773983 -1.9456868 -1320.6868 0 306047 -1320.6868 -1320.6868 0.046714567 0.025842236 0.11295022 0.001351248 -1320.6868 0 Loop time of 2.28964 on 1 procs for 453 steps with 116 atoms 39.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.64460315 -1320.68679374 -1320.68679374 Force two-norm initial, final = 9.08924 0.000245778 Force max component initial, final = 8.46234 0.000114454 Final line search alpha, max atom move = 1 0.000114454 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4302 | 1.4302 | 1.4302 | 0.0 | 62.46 Neigh | 0.5066 | 0.5066 | 0.5066 | 0.0 | 22.13 Comm | 0.11478 | 0.11478 | 0.11478 | 0.0 | 5.01 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.03 Other | | 0.2374 | | | 10.37 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: 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 = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306047 -1321.2435 -1321.2435 -2769.9173 1590.8717 -1842.3071 -8058.3164 -1321.2435 0 306100 -1321.2828 -1321.2828 -362.45709 -90.391622 -612.40734 -384.57231 -1321.2828 0 306200 -1321.2842 -1321.2842 -40.991478 -115.90191 -71.802586 64.730061 -1321.2842 0 306300 -1321.2842 -1321.2842 20.241568 34.224746 7.6933257 18.806631 -1321.2842 0 306400 -1321.2842 -1321.2842 1.1242469 8.3522421 -0.89558025 -4.0839212 -1321.2842 0 306500 -1321.2842 -1321.2842 0.17449471 0.32895073 -0.24335112 0.43788452 -1321.2842 0 306600 -1321.2842 -1321.2842 -0.0023305745 -0.0033318465 -0.0072053413 0.0035454642 -1321.2842 0 306700 -1321.2842 -1321.2842 -6.2933439e-05 -0.00021787441 0.00015229327 -0.00012321919 -1321.2842 0 306800 -1321.2842 -1321.2842 -8.534545e-08 -7.3033746e-08 -2.426063e-07 5.9603699e-08 -1321.2842 0 306900 -1321.2842 -1321.2842 -3.3325159e-08 -7.5114905e-08 2.3876725e-09 -2.7248245e-08 -1321.2842 0 306938 -1321.2842 -1321.2842 -1.9347569e-09 7.2555515e-08 -4.129656e-09 -7.423013e-08 -1321.2842 0 Loop time of 3.6828 on 1 procs for 891 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.24351224 -1321.28417929 -1321.28417929 Force two-norm initial, final = 8.87911 1.11035e-10 Force max component initial, final = 8.16501 7.52177e-11 Final line search alpha, max atom move = 1 7.52177e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9008 | 2.9008 | 2.9008 | 0.0 | 78.77 Neigh | 0.42662 | 0.42662 | 0.42662 | 0.0 | 11.58 Comm | 0.077479 | 0.077479 | 0.077479 | 0.0 | 2.10 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.03 Other | | 0.2766 | | | 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: 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 = 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 : 306938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306938 -1321.7571 -1321.7571 -2347.8156 1669.5473 -1872.4228 -6840.5712 -1321.7571 0 307000 -1321.7856 -1321.7856 584.54412 983.19475 417.86227 352.57535 -1321.7856 0 307100 -1321.7862 -1321.7862 -31.009509 -116.44976 -2.8104194 26.231648 -1321.7862 0 307200 -1321.7862 -1321.7862 0.73734695 0.68268742 0.54283543 0.986518 -1321.7862 0 307300 -1321.7862 -1321.7862 -0.063684888 -0.057675264 -0.095967842 -0.037411559 -1321.7862 0 307400 -1321.7862 -1321.7862 -0.078611277 -0.19383611 0.080822355 -0.12282007 -1321.7862 0 307500 -1321.7862 -1321.7862 -0.00043943872 -0.00010028579 -0.00015108345 -0.0010669469 -1321.7862 0 307544 -1321.7862 -1321.7862 -0.00045974739 -0.00091767358 0.0018896803 -0.0023512489 -1321.7862 0 Loop time of 2.48541 on 1 procs for 606 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.75711378 -1321.78622256 -1321.78622256 Force two-norm initial, final = 7.67174 3.56887e-06 Force max component initial, final = 6.92892 2.38177e-06 Final line search alpha, max atom move = 1 2.38177e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7533 | 1.7533 | 1.7533 | 0.0 | 70.54 Neigh | 0.42086 | 0.42086 | 0.42086 | 0.0 | 16.93 Comm | 0.079171 | 0.079171 | 0.079171 | 0.0 | 3.19 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.03 Other | | 0.2312 | | | 9.30 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: 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 = 159 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 : 307544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307544 -1322.0691 -1322.0691 -1346.2112 1762.8089 -1775.8837 -4025.5586 -1322.0691 0 307600 -1322.079 -1322.079 32.280874 -452.38821 -63.452732 612.68357 -1322.079 0 307700 -1322.0794 -1322.0794 244.68018 143.15472 214.64071 376.24512 -1322.0794 0 307800 -1322.0795 -1322.0795 -1.7715121 -1.0402067 -3.1194685 -1.1548612 -1322.0795 0 307900 -1322.0795 -1322.0795 0.61655126 0.75184265 0.4936573 0.60415384 -1322.0795 0 308000 -1322.0795 -1322.0795 -0.022801548 -0.95656342 0.11222003 0.77593875 -1322.0795 0 308100 -1322.0795 -1322.0795 -0.010180888 -0.0082957849 -0.0076207021 -0.014626176 -1322.0795 0 308200 -1322.0795 -1322.0795 -2.1779493e-06 -0.00016193448 0.00027057386 -0.00011517323 -1322.0795 0 308249 -1322.0795 -1322.0795 4.6175131e-07 5.7951594e-07 3.6808107e-07 4.3765693e-07 -1322.0795 0 Loop time of 2.69678 on 1 procs for 705 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.06906851 -1322.07945474 -1322.07945474 Force two-norm initial, final = 4.96272 2.43115e-09 Force max component initial, final = 4.07648 6.06599e-10 Final line search alpha, max atom move = 1 6.06599e-10 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9669 | 1.9669 | 1.9669 | 0.0 | 72.94 Neigh | 0.35926 | 0.35926 | 0.35926 | 0.0 | 13.32 Comm | 0.10986 | 0.10986 | 0.10986 | 0.0 | 4.07 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.03 Other | | 0.2597 | | | 9.63 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: 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 = 148 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308249 -1322.0606 -1322.0606 121.68196 1692.4835 -1492.8302 165.39253 -1322.0606 0 308300 -1322.0608 -1322.0608 0.52498104 1.9150338 1.0137641 -1.3538547 -1322.0608 0 308400 -1322.0608 -1322.0608 1.2476087 1.9349195 0.52222898 1.2856775 -1322.0608 0 308500 -1322.0608 -1322.0608 0.14798229 -0.45160127 0.33762757 0.55792058 -1322.0608 0 308600 -1322.0608 -1322.0608 0.063468695 0.064740163 0.17110173 -0.045435806 -1322.0608 0 308700 -1322.0608 -1322.0608 0.067109688 0.0072069535 0.16928182 0.024840294 -1322.0608 0 308724 -1322.0608 -1322.0608 0.0074091225 -0.14284694 0.046665459 0.11840884 -1322.0608 0 Loop time of 1.94469 on 1 procs for 475 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.06063503 -1322.06083723 -1322.06083723 Force two-norm initial, final = 2.29168 0.000229722 Force max component initial, final = 1.71364 0.000144617 Final line search alpha, max atom move = 1 0.000144617 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5504 | 1.5504 | 1.5504 | 0.0 | 79.73 Neigh | 0.088094 | 0.088094 | 0.088094 | 0.0 | 4.53 Comm | 0.084739 | 0.084739 | 0.084739 | 0.0 | 4.36 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.03 Other | | 0.2206 | | | 11.35 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: 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 = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308724 -1321.6783 -1321.6783 1886.2646 1477.4931 -1072.5789 5253.8794 -1321.6783 0 308800 -1321.6936 -1321.6936 -78.164585 15.112273 -102.14275 -147.46328 -1321.6936 0 308900 -1321.6939 -1321.6939 -0.27387138 0.018381997 3.1981942 -4.0381903 -1321.6939 0 309000 -1321.6939 -1321.6939 -0.18548992 -1.0486909 0.26248713 0.22973398 -1321.6939 0 309100 -1321.6939 -1321.6939 -1.0374745 -1.6056077 -1.0670613 -0.4397544 -1321.6939 0 309200 -1321.6939 -1321.6939 -0.011590676 0.066705924 -0.047571414 -0.053906538 -1321.6939 0 309300 -1321.6939 -1321.6939 -0.0044102352 -0.020263101 0.0055580097 0.0014743858 -1321.6939 0 309400 -1321.6939 -1321.6939 -0.0024947005 -0.0002919044 -0.0041881965 -0.0030040006 -1321.6939 0 309500 -1321.6939 -1321.6939 2.2950119e-07 2.4600549e-07 2.2609403e-07 2.1640405e-07 -1321.6939 0 309509 -1321.6939 -1321.6939 1.035604e-07 6.1705338e-08 -4.7559831e-07 7.2457417e-07 -1321.6939 0 Loop time of 3.02504 on 1 procs for 785 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.67832107 -1321.69390709 -1321.69390709 Force two-norm initial, final = 5.86618 9.86945e-10 Force max component initial, final = 5.31963 7.33609e-10 Final line search alpha, max atom move = 1 7.33609e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2704 | 2.2704 | 2.2704 | 0.0 | 75.05 Neigh | 0.3914 | 0.3914 | 0.3914 | 0.0 | 12.94 Comm | 0.14015 | 0.14015 | 0.14015 | 0.0 | 4.63 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.04 Other | | 0.2217 | | | 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: 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 = 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 : 309509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309509 -1320.9813 -1320.9813 3464.0742 1013.2948 -562.69225 9941.62 -1320.9813 0 309600 -1321.034 -1321.034 34.54219 39.224908 0.13805343 64.263608 -1321.034 0 309700 -1321.0344 -1321.0344 29.459093 79.97158 -2.0570739 10.462774 -1321.0344 0 309800 -1321.0344 -1321.0344 7.4233576 -9.5499001 1.565262 30.254711 -1321.0344 0 309900 -1321.0344 -1321.0344 -0.032257382 0.69691589 -0.064463222 -0.72922482 -1321.0344 0 310000 -1321.0344 -1321.0344 0.99650966 0.48675654 1.3646284 1.1381441 -1321.0344 0 310100 -1321.0344 -1321.0344 -0.0037093356 -0.0019660967 -0.0039784757 -0.0051834344 -1321.0344 0 310200 -1321.0344 -1321.0344 -0.00020339539 -0.00042211037 -0.00013352987 -5.4545912e-05 -1321.0344 0 310300 -1321.0344 -1321.0344 5.5946013e-07 7.9417124e-07 3.9913034e-07 4.8507881e-07 -1321.0344 0 310390 -1321.0344 -1321.0344 7.8068387e-08 -2.2915623e-08 8.2599913e-08 1.7452087e-07 -1321.0344 0 Loop time of 3.96762 on 1 procs for 881 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.98134513 -1321.03438413 -1321.03438413 Force two-norm initial, final = 10.6019 2.09473e-10 Force max component initial, final = 10.0679 1.76724e-10 Final line search alpha, max atom move = 1 1.76724e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7307 | 2.7307 | 2.7307 | 0.0 | 68.82 Neigh | 0.59606 | 0.59606 | 0.59606 | 0.0 | 15.02 Comm | 0.1793 | 0.1793 | 0.1793 | 0.0 | 4.52 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.03 Other | | 0.4602 | | | 11.60 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 = 218 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 : 310390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310390 -1320.1057 -1320.1057 4577.5269 517.92771 -139.97928 13354.632 -1320.1057 0 310400 -1320.1782 -1320.1782 1114.8099 -197.64052 323.14702 3218.9232 -1320.1782 0 310500 -1320.1955 -1320.1955 -2.4630454 -90.117613 112.76037 -30.031891 -1320.1955 0 310600 -1320.1958 -1320.1958 9.0033394 37.11206 -17.558453 7.456411 -1320.1958 0 310700 -1320.1958 -1320.1958 4.7869324 1.3366074 4.7120863 8.3121035 -1320.1958 0 310800 -1320.1958 -1320.1958 -0.46375847 0.40816299 -1.101814 -0.69762441 -1320.1958 0 310900 -1320.1958 -1320.1958 0.04438421 -0.071741277 0.35333085 -0.14843694 -1320.1958 0 311000 -1320.1958 -1320.1958 0.5276689 0.49163697 0.41801812 0.6733516 -1320.1958 0 311100 -1320.1958 -1320.1958 0.016197926 0.027716196 0.034878072 -0.01400049 -1320.1958 0 311108 -1320.1958 -1320.1958 0.015163514 -0.099939849 -0.095366939 0.24079733 -1320.1958 0 Loop time of 3.42422 on 1 procs for 718 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.10571762 -1320.19578112 -1320.19578112 Force two-norm initial, final = 14.1477 0.000286583 Force max component initial, final = 13.5289 0.00024392 Final line search alpha, max atom move = 1 0.00024392 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4617 | 2.4617 | 2.4617 | 0.0 | 71.89 Neigh | 0.51319 | 0.51319 | 0.51319 | 0.0 | 14.99 Comm | 0.097128 | 0.097128 | 0.097128 | 0.0 | 2.84 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.03 Other | | 0.351 | | | 10.25 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 = 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 : 311108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311108 -1319.1855 -1319.1855 4969.428 -48.898412 167.81412 14789.368 -1319.1855 0 311200 -1319.293 -1319.293 -26.304633 -40.894002 -49.496651 11.476754 -1319.293 0 311300 -1319.2933 -1319.2933 14.2637 -15.487677 23.781828 34.496948 -1319.2933 0 311400 -1319.2933 -1319.2933 8.9296716 -2.8488779 11.089674 18.548218 -1319.2933 0 311500 -1319.2933 -1319.2933 1.5352868 -2.4768545 2.6712688 4.411446 -1319.2933 0 311600 -1319.2933 -1319.2933 0.17467802 2.0992908 -1.7160363 0.14077959 -1319.2933 0 311700 -1319.2933 -1319.2933 -0.2592217 0.061869178 -0.17529448 -0.6642398 -1319.2933 0 311800 -1319.2933 -1319.2933 -0.0092853058 -0.0090742489 -0.034899599 0.016117931 -1319.2933 0 311900 -1319.2933 -1319.2933 -1.5433488e-05 -0.00026462538 0.00024017235 -2.1847438e-05 -1319.2933 0 312000 -1319.2933 -1319.2933 3.0235853e-06 3.424967e-06 4.0002611e-06 1.6455279e-06 -1319.2933 0 312080 -1319.2933 -1319.2933 -1.521663e-07 -7.5014362e-08 -1.6141502e-07 -2.200695e-07 -1319.2933 0 Loop time of 4.41508 on 1 procs for 972 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.18546331 -1319.29328881 -1319.29328881 Force two-norm initial, final = 15.6569 3.26143e-10 Force max component initial, final = 14.9893 2.23028e-10 Final line search alpha, max atom move = 1 2.23028e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1422 | 3.1422 | 3.1422 | 0.0 | 71.17 Neigh | 0.59078 | 0.59078 | 0.59078 | 0.0 | 13.38 Comm | 0.19937 | 0.19937 | 0.19937 | 0.0 | 4.52 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.03 Other | | 0.4812 | | | 10.90 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: 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 = 179 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 : 312080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312080 -1318.3036 -1318.3036 4943.7904 -382.31773 316.04203 14897.647 -1318.3036 0 312100 -1318.3995 -1318.3995 175.00867 223.11994 70.004606 231.90147 -1318.3995 0 312200 -1318.4106 -1318.4106 3.3145211 104.21053 44.838298 -139.10527 -1318.4106 0 312300 -1318.4107 -1318.4107 -5.9972623 -14.708932 -8.1531705 4.8703161 -1318.4107 0 312400 -1318.4107 -1318.4107 -24.326889 -11.134251 -22.668386 -39.17803 -1318.4107 0 312500 -1318.4107 -1318.4107 0.62841957 0.76818156 -0.29392407 1.4110012 -1318.4107 0 312600 -1318.4107 -1318.4107 0.11695783 0.20988829 0.5358335 -0.39484829 -1318.4107 0 312700 -1318.4107 -1318.4107 0.089163033 0.13784533 -0.027135828 0.1567796 -1318.4107 0 312800 -1318.4107 -1318.4107 0.0021313143 0.00023800473 0.0029127647 0.0032431734 -1318.4107 0 312841 -1318.4107 -1318.4107 -0.00010443965 -5.1770699e-05 -0.00015224263 -0.00010930562 -1318.4107 0 Loop time of 3.37329 on 1 procs for 761 steps with 116 atoms 42.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.30355248 -1318.41069622 -1318.41069622 Force two-norm initial, final = 15.7667 2.62642e-07 Force max component initial, final = 15.1068 1.54452e-07 Final line search alpha, max atom move = 1 1.54452e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3625 | 2.3625 | 2.3625 | 0.0 | 70.04 Neigh | 0.57848 | 0.57848 | 0.57848 | 0.0 | 17.15 Comm | 0.13135 | 0.13135 | 0.13135 | 0.0 | 3.89 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.03 Other | | 0.2997 | | | 8.89 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: 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 = 221 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 : 312841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312841 -1317.5038 -1317.5038 4583.9941 -631.43082 374.08246 14009.331 -1317.5038 0 312900 -1317.5944 -1317.5944 155.11878 198.38075 21.407098 245.56848 -1317.5944 0 313000 -1317.5976 -1317.5976 10.713871 9.9132092 17.12307 5.105332 -1317.5976 0 313100 -1317.5976 -1317.5976 0.12006738 -26.193609 23.765178 2.7886336 -1317.5976 0 313200 -1317.5976 -1317.5976 -5.9473788 -19.563411 8.0947784 -6.3735033 -1317.5976 0 313300 -1317.5976 -1317.5976 -3.6248406 0.23812113 -5.9582299 -5.154413 -1317.5976 0 313400 -1317.5976 -1317.5976 0.21301018 0.22658304 0.056711372 0.35573611 -1317.5976 0 313500 -1317.5976 -1317.5976 0.0007452592 0.010407311 -0.0021983252 -0.0059732087 -1317.5976 0 313600 -1317.5976 -1317.5976 5.7299842e-05 7.3320859e-05 6.2990192e-05 3.5588476e-05 -1317.5976 0 313700 -1317.5976 -1317.5976 3.0991371e-07 -1.8481917e-06 -9.16453e-06 1.1942463e-05 -1317.5976 0 313800 -1317.5976 -1317.5976 -1.8486691e-07 1.6692385e-07 -2.5635119e-07 -4.6517338e-07 -1317.5976 0 313832 -1317.5976 -1317.5976 1.1418246e-08 3.8705618e-08 4.8536871e-08 -5.2987752e-08 -1317.5976 0 Loop time of 4.45273 on 1 procs for 991 steps with 116 atoms 39.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.50384695 -1317.59760089 -1317.59760089 Force two-norm initial, final = 14.8281 9.36215e-11 Force max component initial, final = 14.2135 5.37582e-11 Final line search alpha, max atom move = 1 5.37582e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2989 | 3.2989 | 3.2989 | 0.0 | 74.09 Neigh | 0.67158 | 0.67158 | 0.67158 | 0.0 | 15.08 Comm | 0.16374 | 0.16374 | 0.16374 | 0.0 | 3.68 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.03 Other | | 0.3169 | | | 7.12 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: 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 = 219 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 : 313832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313832 -1316.8059 -1316.8059 4096.8325 -736.57073 394.86239 12632.206 -1316.8059 0 313900 -1316.8798 -1316.8798 -70.389991 170.28048 -105.30036 -276.15009 -1316.8798 0 314000 -1316.8812 -1316.8812 -35.757413 50.846847 44.863278 -202.98236 -1316.8812 0 314100 -1316.8814 -1316.8814 -58.801527 -4.9255798 -38.595244 -132.88376 -1316.8814 0 314200 -1316.8814 -1316.8814 12.697392 8.0423024 12.886868 17.163005 -1316.8814 0 314300 -1316.8814 -1316.8814 0.19418952 8.359845 -2.6359361 -5.1413404 -1316.8814 0 314400 -1316.8814 -1316.8814 0.094795828 0.17282222 0.10478394 0.0067813201 -1316.8814 0 314406 -1316.8814 -1316.8814 0.049152815 -0.0073611914 -0.016761054 0.17158069 -1316.8814 0 Loop time of 2.4217 on 1 procs for 574 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.80592085 -1316.88138153 -1316.88138153 Force two-norm initial, final = 13.3675 0.000178286 Force max component initial, final = 12.8229 0.000174169 Final line search alpha, max atom move = 1 0.000174169 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6363 | 1.6363 | 1.6363 | 0.0 | 67.57 Neigh | 0.42164 | 0.42164 | 0.42164 | 0.0 | 17.41 Comm | 0.16124 | 0.16124 | 0.16124 | 0.0 | 6.66 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.03 Other | | 0.2015 | | | 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: 59577 ave 59577 max 59577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59577 Ave neighs/atom = 513.595 Neighbor list builds = 189 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 : 314406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314406 -1316.2155 -1316.2155 3413.0178 -849.22279 309.47046 10778.806 -1316.2155 0 314500 -1316.2708 -1316.2708 -131.44938 -121.77052 -39.324436 -233.25319 -1316.2708 0 314600 -1316.2714 -1316.2714 -1.7437852 85.043577 -98.20678 7.9318472 -1316.2714 0 314700 -1316.2714 -1316.2714 -0.62159142 -2.1251665 -2.0100057 2.270398 -1316.2714 0 314800 -1316.2714 -1316.2714 5.7786713 7.3446253 9.9193736 0.072015079 -1316.2714 0 314900 -1316.2714 -1316.2714 0.19704784 0.4943837 0.11574257 -0.018982764 -1316.2714 0 315000 -1316.2714 -1316.2714 0.084973631 -0.047928237 0.11285275 0.18999638 -1316.2714 0 315048 -1316.2714 -1316.2714 0.015205138 0.0028195417 0.02865672 0.014139154 -1316.2714 0 Loop time of 2.8492 on 1 procs for 642 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.21554953 -1316.27138589 -1316.27138589 Force two-norm initial, final = 11.422 3.41452e-05 Force max component initial, final = 10.9468 2.91138e-05 Final line search alpha, max atom move = 1 2.91138e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.021 | 2.021 | 2.021 | 0.0 | 70.93 Neigh | 0.54322 | 0.54322 | 0.54322 | 0.0 | 19.07 Comm | 0.11675 | 0.11675 | 0.11675 | 0.0 | 4.10 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.03 Other | | 0.1672 | | | 5.87 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: 59585 ave 59585 max 59585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59585 Ave neighs/atom = 513.664 Neighbor list builds = 174 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 : 315048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315048 -1315.7297 -1315.7297 2811.6421 -772.9128 283.92326 8923.9158 -1315.7297 0 315100 -1315.7674 -1315.7674 -73.267818 -77.881418 -85.689239 -56.232797 -1315.7674 0 315200 -1315.7684 -1315.7684 23.942836 -18.525895 53.342104 37.012299 -1315.7684 0 315300 -1315.7684 -1315.7684 -1.9626504 1.1437398 -9.3937993 2.3621082 -1315.7684 0 315400 -1315.7684 -1315.7684 -0.21103872 -7.8724251 0.29917494 6.940134 -1315.7684 0 315500 -1315.7684 -1315.7684 0.8001949 0.58901836 1.1182697 0.69329668 -1315.7684 0 315600 -1315.7684 -1315.7684 0.30989485 0.61109932 -0.1689916 0.48757682 -1315.7684 0 315677 -1315.7684 -1315.7684 -0.092647053 -0.19845112 -0.042230193 -0.03725985 -1315.7684 0 Loop time of 2.5561 on 1 procs for 629 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.72968118 -1315.76844255 -1315.76844255 Force two-norm initial, final = 9.46129 0.000267578 Force max component initial, final = 9.06667 0.000201704 Final line search alpha, max atom move = 1 0.000201704 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9218 | 1.9218 | 1.9218 | 0.0 | 75.19 Neigh | 0.39491 | 0.39491 | 0.39491 | 0.0 | 15.45 Comm | 0.1004 | 0.1004 | 0.1004 | 0.0 | 3.93 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.03 Other | | 0.1379 | | | 5.40 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: 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 = 198 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 : 315677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315677 -1315.3459 -1315.3459 2250.616 -621.76548 256.36553 7117.2481 -1315.3459 0 315700 -1315.3681 -1315.3681 -140.69385 -133.76686 -159.55147 -128.76323 -1315.3681 0 315800 -1315.3706 -1315.3706 8.7179069 -1.227396 8.0168443 19.364272 -1315.3706 0 315900 -1315.3707 -1315.3707 0.75832098 -1.0577588 -4.9143393 8.247061 -1315.3707 0 316000 -1315.3707 -1315.3707 -0.87293865 -0.2654385 -0.23946855 -2.1139089 -1315.3707 0 316100 -1315.3707 -1315.3707 -0.097163402 -1.277824 -0.14324719 1.129581 -1315.3707 0 316200 -1315.3707 -1315.3707 -0.093363164 0.022837712 0.027013423 -0.32994063 -1315.3707 0 316240 -1315.3707 -1315.3707 -0.038730839 -0.069496673 -0.063989597 0.017293754 -1315.3707 0 Loop time of 1.57946 on 1 procs for 563 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 = -1315.34590524 -1315.37068271 -1315.37068271 Force two-norm initial, final = 7.54265 9.95816e-05 Force max component initial, final = 7.23362 7.06551e-05 Final line search alpha, max atom move = 1 7.06551e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0964 | 1.0964 | 1.0964 | 0.0 | 69.42 Neigh | 0.31183 | 0.31183 | 0.31183 | 0.0 | 19.74 Comm | 0.06988 | 0.06988 | 0.06988 | 0.0 | 4.42 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.05 Other | | 0.1004 | | | 6.36 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: 59530 ave 59530 max 59530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59530 Ave neighs/atom = 513.19 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 : 316240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316240 -1315.061 -1315.061 1645.7304 -509.28372 170.92367 5275.5512 -1315.061 0 316300 -1315.0744 -1315.0744 -113.26784 -122.37802 -128.31464 -89.11085 -1315.0744 0 316400 -1315.0748 -1315.0748 15.316358 -6.8945626 38.971562 13.872075 -1315.0748 0 316500 -1315.0748 -1315.0748 -1.0463837 -3.3864539 1.0119881 -0.76468541 -1315.0748 0 316600 -1315.0748 -1315.0748 -0.61894353 -0.4987822 -0.69631454 -0.66173385 -1315.0748 0 316700 -1315.0748 -1315.0748 0.013418634 0.11122795 -0.068523237 -0.0024488153 -1315.0748 0 316800 -1315.0748 -1315.0748 -0.02472688 -0.0067975557 -0.0057922636 -0.061590822 -1315.0748 0 316900 -1315.0748 -1315.0748 -0.006801087 -0.010416325 -0.0035594185 -0.0064275176 -1315.0748 0 317000 -1315.0748 -1315.0748 -0.0056967913 -0.0039709384 -0.0068196745 -0.006299761 -1315.0748 0 317100 -1315.0748 -1315.0748 3.95055e-08 -1.4635304e-07 4.3271596e-07 -1.6784642e-07 -1315.0748 0 317183 -1315.0748 -1315.0748 -5.3700245e-08 -7.1416928e-08 -2.3337669e-07 1.4369288e-07 -1315.0748 0 Loop time of 3.33642 on 1 procs for 943 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.06098242 -1315.07482064 -1315.07482064 Force two-norm initial, final = 5.59418 3.04027e-10 Force max component initial, final = 5.36334 2.37306e-10 Final line search alpha, max atom move = 1 2.37306e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5718 | 2.5718 | 2.5718 | 0.0 | 77.08 Neigh | 0.30842 | 0.30842 | 0.30842 | 0.0 | 9.24 Comm | 0.11669 | 0.11669 | 0.11669 | 0.0 | 3.50 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.017418 | 0.017418 | 0.017418 | 0.0 | 0.52 Other | | 0.3218 | | | 9.65 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: 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 = 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 : 317183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317183 -1314.8712 -1314.8712 1074.8455 -385.45163 103.63973 3506.3485 -1314.8712 0 317200 -1314.8766 -1314.8766 -222.5389 -163.79676 -322.19782 -181.62212 -1314.8766 0 317300 -1314.8774 -1314.8774 -45.006391 -104.36172 -73.539838 42.882383 -1314.8774 0 317400 -1314.8774 -1314.8774 0.80947609 2.7628092 3.6125481 -3.946929 -1314.8774 0 317500 -1314.8774 -1314.8774 -1.4245631 -7.2046297 -4.6642506 7.595191 -1314.8774 0 317600 -1314.8774 -1314.8774 -0.0012649567 0.028162402 0.020308896 -0.052266168 -1314.8774 0 317700 -1314.8774 -1314.8774 0.0011390858 0.00075639918 0.00068144325 0.0019794149 -1314.8774 0 317800 -1314.8774 -1314.8774 4.8066581e-06 7.1218751e-06 7.3118996e-06 -1.3800498e-08 -1314.8774 0 317884 -1314.8774 -1314.8774 -2.3095231e-09 -2.0179881e-07 8.88908e-08 1.0597944e-07 -1314.8774 0 Loop time of 2.47357 on 1 procs for 701 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.87123623 -1314.87742668 -1314.87742668 Force two-norm initial, final = 3.72142 6.44625e-10 Force max component initial, final = 3.56546 2.05233e-10 Final line search alpha, max atom move = 1 2.05233e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.852 | 1.852 | 1.852 | 0.0 | 74.87 Neigh | 0.34631 | 0.34631 | 0.34631 | 0.0 | 14.00 Comm | 0.073014 | 0.073014 | 0.073014 | 0.0 | 2.95 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.04 Other | | 0.2011 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 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 : 317884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317884 -1314.7745 -1314.7745 640.80446 -72.52376 129.95714 1864.98 -1314.7745 0 317900 -1314.776 -1314.776 -210.95601 20.6393 -87.70938 -565.79794 -1314.776 0 318000 -1314.7762 -1314.7762 7.1553749 9.4029932 7.5989778 4.4641537 -1314.7762 0 318100 -1314.7762 -1314.7762 -2.1166651 -2.4682911 -5.1694388 1.2877346 -1314.7762 0 318200 -1314.7762 -1314.7762 -0.051396912 -0.36236805 0.082559957 0.12561736 -1314.7762 0 318300 -1314.7762 -1314.7762 0.098501166 0.21525543 0.27160622 -0.19135815 -1314.7762 0 318400 -1314.7762 -1314.7762 0.0010636306 -0.0016784252 0.002952014 0.0019173028 -1314.7762 0 318500 -1314.7762 -1314.7762 -0.00061985452 -0.00031202034 -0.00074421804 -0.00080332519 -1314.7762 0 318527 -1314.7762 -1314.7762 0.00010485146 8.7767498e-05 0.00011498014 0.00011180674 -1314.7762 0 Loop time of 1.86818 on 1 procs for 643 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.77453503 -1314.77623491 -1314.77623491 Force two-norm initial, final = 1.96858 2.21589e-07 Force max component initial, final = 1.89669 1.16944e-07 Final line search alpha, max atom move = 1 1.16944e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4753 | 1.4753 | 1.4753 | 0.0 | 78.97 Neigh | 0.18021 | 0.18021 | 0.18021 | 0.0 | 9.65 Comm | 0.044007 | 0.044007 | 0.044007 | 0.0 | 2.36 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.04 Other | | 0.1677 | | | 8.98 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: 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 = 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 : 318527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318527 -1314.7705 -1314.7705 2.192157 -50.25162 -5.6870791 62.51517 -1314.7705 0 318600 -1314.7705 -1314.7705 1.3502297 0.33402496 5.3177002 -1.601036 -1314.7705 0 318700 -1314.7705 -1314.7705 0.37757726 -0.42941626 1.3057617 0.25638631 -1314.7705 0 318800 -1314.7705 -1314.7705 0.019107774 0.15898388 -0.21298597 0.1113254 -1314.7705 0 318900 -1314.7705 -1314.7705 0.00076564854 -0.0064372381 0.0018878739 0.0068463099 -1314.7705 0 319000 -1314.7705 -1314.7705 0.0019866121 0.0020409618 0.001694387 0.0022244876 -1314.7705 0 319100 -1314.7705 -1314.7705 1.492525e-05 7.7431133e-05 -0.00015259833 0.00011994295 -1314.7705 0 319200 -1314.7705 -1314.7705 4.6626923e-06 5.7878682e-06 2.8766529e-05 -2.056632e-05 -1314.7705 0 319300 -1314.7705 -1314.7705 -4.9854853e-08 -4.2841693e-07 3.8025197e-07 -1.013996e-07 -1314.7705 0 319311 -1314.7705 -1314.7705 -4.5254244e-08 7.1750435e-09 -1.6635673e-07 2.341895e-08 -1314.7705 0 Loop time of 2.34919 on 1 procs for 784 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.77046438 -1314.77046918 -1314.77046918 Force two-norm initial, final = 0.0870617 1.98283e-10 Force max component initial, final = 0.0635836 1.692e-10 Final line search alpha, max atom move = 1 1.692e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9599 | 1.9599 | 1.9599 | 0.0 | 83.43 Neigh | 0.019682 | 0.019682 | 0.019682 | 0.0 | 0.84 Comm | 0.066226 | 0.066226 | 0.066226 | 0.0 | 2.82 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.04 Other | | 0.3021 | | | 12.86 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: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319311 -1314.8583 -1314.8583 -463.39762 165.86177 -50.232505 -1505.8221 -1314.8583 0 319400 -1314.8595 -1314.8595 122.34978 91.836792 115.28037 159.93217 -1314.8595 0 319500 -1314.8595 -1314.8595 -1.6398226 -0.71709151 -7.2651197 3.0627434 -1314.8595 0 319600 -1314.8595 -1314.8595 0.07237679 0.12044737 0.20808761 -0.11140461 -1314.8595 0 319648 -1314.8595 -1314.8595 0.22034711 0.24298211 0.0083150799 0.40974412 -1314.8595 0 Loop time of 1.0419 on 1 procs for 337 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 = -1314.85826651 -1314.85947769 -1314.85947769 Force two-norm initial, final = 1.59875 0.000672683 Force max component initial, final = 1.53156 0.000416747 Final line search alpha, max atom move = 1 0.000416747 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62441 | 0.62441 | 0.62441 | 0.0 | 59.93 Neigh | 0.29383 | 0.29383 | 0.29383 | 0.0 | 28.20 Comm | 0.026164 | 0.026164 | 0.026164 | 0.0 | 2.51 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.04 Other | | 0.09703 | | | 9.31 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: 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 = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319648 -1315.039 -1315.039 -929.01425 366.65281 -66.74297 -3086.9526 -1315.039 0 319700 -1315.044 -1315.044 -153.66338 -124.39553 -38.762915 -297.8317 -1315.044 0 319800 -1315.0442 -1315.0442 12.909824 17.690814 28.142626 -7.103968 -1315.0442 0 319900 -1315.0442 -1315.0442 3.0706974 6.3657403 0.22437858 2.6219734 -1315.0442 0 320000 -1315.0442 -1315.0442 -0.36743216 -0.2388606 -0.17550559 -0.68793028 -1315.0442 0 320100 -1315.0442 -1315.0442 -0.84318147 -0.42326393 0.56171046 -2.667991 -1315.0442 0 320200 -1315.0442 -1315.0442 -0.3676998 -1.0645491 -0.67954364 0.64099339 -1315.0442 0 320251 -1315.0442 -1315.0442 -0.0084484176 0.26337544 -0.027122176 -0.26159852 -1315.0442 0 Loop time of 2.40057 on 1 procs for 603 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.03899057 -1315.04416527 -1315.04416527 Force two-norm initial, final = 3.2791 0.000468021 Force max component initial, final = 3.13951 0.00026782 Final line search alpha, max atom move = 1 0.00026782 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5765 | 1.5765 | 1.5765 | 0.0 | 65.67 Neigh | 0.38538 | 0.38538 | 0.38538 | 0.0 | 16.05 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 4.22 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.03 Other | | 0.3364 | | | 14.01 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: 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 = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320251 -1315.3147 -1315.3147 -1472.2423 398.63926 -155.08118 -4660.2849 -1315.3147 0 320300 -1315.3259 -1315.3259 -264.30136 -440.3341 -97.290915 -255.27906 -1315.3259 0 320400 -1315.3267 -1315.3267 5.3623709 -0.39735134 10.160012 6.3244524 -1315.3267 0 320500 -1315.3267 -1315.3267 10.225375 -0.14883049 19.441493 11.383463 -1315.3267 0 320600 -1315.3267 -1315.3267 0.88312317 0.30159819 1.1562925 1.1914788 -1315.3267 0 320700 -1315.3267 -1315.3267 0.10108547 0.16184139 0.091066205 0.050348834 -1315.3267 0 320800 -1315.3267 -1315.3267 -0.010685534 -0.030397804 -0.0010307025 -0.00062809576 -1315.3267 0 320865 -1315.3267 -1315.3267 0.001405346 0.0031165664 0.0047849416 -0.0036854701 -1315.3267 0 Loop time of 2.30135 on 1 procs for 614 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.31474822 -1315.32673172 -1315.32673172 Force two-norm initial, final = 4.9357 6.94518e-06 Force max component initial, final = 4.739 4.86485e-06 Final line search alpha, max atom move = 1 4.86485e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7569 | 1.7569 | 1.7569 | 0.0 | 76.34 Neigh | 0.26416 | 0.26416 | 0.26416 | 0.0 | 11.48 Comm | 0.07281 | 0.07281 | 0.07281 | 0.0 | 3.16 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.04 Other | | 0.2064 | | | 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: 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 = 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 : 320865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320865 -1315.6889 -1315.6889 -1958.087 525.12741 -223.46021 -6175.9282 -1315.6889 0 320900 -1315.7088 -1315.7088 90.532762 223.8806 -53.303106 101.02079 -1315.7088 0 321000 -1315.7104 -1315.7104 5.9697498 -11.626657 30.595626 -1.0597194 -1315.7104 0 321100 -1315.7104 -1315.7104 18.435782 6.1398002 26.99884 22.168705 -1315.7104 0 321200 -1315.7104 -1315.7104 1.2108977 7.0937768 -3.4222777 -0.038805872 -1315.7104 0 321300 -1315.7104 -1315.7104 0.40471952 1.6532993 1.7435493 -2.18269 -1315.7104 0 321400 -1315.7104 -1315.7104 0.12220369 0.13470096 0.19901759 0.032892525 -1315.7104 0 321500 -1315.7104 -1315.7104 -0.010080243 0.064011293 0.020867031 -0.11511905 -1315.7104 0 321600 -1315.7104 -1315.7104 0.14180559 0.29481143 0.19838998 -0.06778462 -1315.7104 0 321700 -1315.7104 -1315.7104 0.00063884491 0.00038083529 0.00096854294 0.00056715651 -1315.7104 0 321798 -1315.7104 -1315.7104 3.4054745e-05 1.9368437e-05 5.3440474e-05 2.9355324e-05 -1315.7104 0 Loop time of 3.85297 on 1 procs for 933 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.68890205 -1315.71039499 -1315.71039499 Force two-norm initial, final = 6.54234 6.51787e-08 Force max component initial, final = 6.27895 5.43184e-08 Final line search alpha, max atom move = 1 5.43184e-08 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7037 | 2.7037 | 2.7037 | 0.0 | 70.17 Neigh | 0.54725 | 0.54725 | 0.54725 | 0.0 | 14.20 Comm | 0.15524 | 0.15524 | 0.15524 | 0.0 | 4.03 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.03 Other | | 0.4452 | | | 11.55 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: 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 = 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 : 321798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321798 -1316.1647 -1316.1647 -2426.9101 605.95319 -243.8569 -7642.8265 -1316.1647 0 321800 -1316.1667 -1316.1667 -1202.4724 -1821.4822 -1705.5517 -80.383448 -1316.1667 0 321900 -1316.1981 -1316.1981 -140.03896 -123.71937 108.63952 -405.03701 -1316.1981 0 322000 -1316.1983 -1316.1983 -0.30245048 8.4124414 8.1044393 -17.424232 -1316.1983 0 322100 -1316.1983 -1316.1983 9.9409708 15.839602 0.46371233 13.519598 -1316.1983 0 322200 -1316.1983 -1316.1983 0.99460895 -1.2125126 3.0544075 1.141932 -1316.1983 0 322300 -1316.1983 -1316.1983 0.056444604 0.14737359 -0.017650981 0.0396112 -1316.1983 0 322400 -1316.1983 -1316.1983 0.001031039 -0.0008357979 0.003414669 0.0005142459 -1316.1983 0 322500 -1316.1983 -1316.1983 0.00052052806 0.0011947796 9.607918e-05 0.00027072545 -1316.1983 0 322600 -1316.1983 -1316.1983 2.4235845e-08 9.3209166e-09 -6.9390364e-08 1.3277698e-07 -1316.1983 0 322614 -1316.1983 -1316.1983 -7.7326281e-09 -1.6672093e-08 -5.8537349e-09 -6.7205602e-10 -1316.1983 0 Loop time of 3.07684 on 1 procs for 816 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.1646786 -1316.19831686 -1316.19831686 Force two-norm initial, final = 8.09343 2.85602e-11 Force max component initial, final = 7.76817 1.69391e-11 Final line search alpha, max atom move = 1 1.69391e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2372 | 2.2372 | 2.2372 | 0.0 | 72.71 Neigh | 0.37633 | 0.37633 | 0.37633 | 0.0 | 12.23 Comm | 0.13969 | 0.13969 | 0.13969 | 0.0 | 4.54 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.03 Other | | 0.3224 | | | 10.48 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: 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 = 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 : 322614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322614 -1316.7448 -1316.7448 -2915.0478 622.3549 -314.25968 -9053.2387 -1316.7448 0 322700 -1316.7927 -1316.7927 122.43482 -56.823921 572.41645 -148.28808 -1316.7927 0 322800 -1316.793 -1316.793 0.55719049 8.179959 1.5971225 -8.10551 -1316.793 0 322900 -1316.793 -1316.793 -9.4610654 3.179105 -21.995058 -9.5672435 -1316.793 0 323000 -1316.793 -1316.793 5.865857 26.41777 0.42848809 -9.2486876 -1316.793 0 323100 -1316.793 -1316.793 0.78327389 1.3823048 0.392324 0.57519285 -1316.793 0 323200 -1316.793 -1316.793 0.069227613 0.11011944 0.086041758 0.011521638 -1316.793 0 323250 -1316.793 -1316.793 0.14141666 -0.14344407 0.58671878 -0.019024722 -1316.793 0 Loop time of 2.45793 on 1 procs for 636 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.74482244 -1316.79302097 -1316.79302097 Force two-norm initial, final = 9.58282 0.000670026 Force max component initial, final = 9.19856 0.000595921 Final line search alpha, max atom move = 1 0.000595921 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5756 | 1.5756 | 1.5756 | 0.0 | 64.10 Neigh | 0.50317 | 0.50317 | 0.50317 | 0.0 | 20.47 Comm | 0.098255 | 0.098255 | 0.098255 | 0.0 | 4.00 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.03 Other | | 0.2799 | | | 11.39 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: 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 = 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 : 323250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323250 -1317.4301 -1317.4301 -3367.1465 592.86837 -364.20298 -10330.105 -1317.4301 0 323300 -1317.4921 -1317.4921 -1861.7107 -2704.3313 -2036.9414 -843.85944 -1317.4921 0 323400 -1317.4943 -1317.4943 0.79108037 -1.9974064 -2.0357067 6.4063542 -1317.4943 0 323500 -1317.4943 -1317.4943 -5.7382128 -19.60789 -7.3052457 9.6984973 -1317.4943 0 323600 -1317.4943 -1317.4943 0.64997952 0.8307678 0.34627155 0.77289921 -1317.4943 0 323700 -1317.4943 -1317.4943 0.00060674592 0.0080383422 -0.022410962 0.016192857 -1317.4943 0 323800 -1317.4943 -1317.4943 0.017208621 0.0014340905 0.021768671 0.028423102 -1317.4943 0 323900 -1317.4943 -1317.4943 -0.00052467516 -0.0054593581 0.0044272295 -0.00054189686 -1317.4943 0 324000 -1317.4943 -1317.4943 -0.00062674006 0.004022576 -0.0047916544 -0.0011111418 -1317.4943 0 324100 -1317.4943 -1317.4943 -6.7086852e-07 -7.5535076e-07 -6.4228629e-07 -6.1496853e-07 -1317.4943 0 324186 -1317.4943 -1317.4943 -1.8180414e-07 -1.1926801e-07 -1.3459762e-07 -2.9154679e-07 -1317.4943 0 Loop time of 3.80182 on 1 procs for 936 steps with 116 atoms 43.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.4301473 -1317.49434807 -1317.49434807 Force two-norm initial, final = 10.9312 3.56383e-10 Force max component initial, final = 10.4917 2.9611e-10 Final line search alpha, max atom move = 1 2.9611e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8474 | 2.8474 | 2.8474 | 0.0 | 74.90 Neigh | 0.42939 | 0.42939 | 0.42939 | 0.0 | 11.29 Comm | 0.16161 | 0.16161 | 0.16161 | 0.0 | 4.25 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.04 Other | | 0.3619 | | | 9.52 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: 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 = 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 : 324186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324186 -1318.2137 -1318.2137 -3804.5704 495.37914 -323.74328 -11585.347 -1318.2137 0 324200 -1318.2807 -1318.2807 -2658.2654 -2646.5654 -2063.9265 -3264.3042 -1318.2807 0 324300 -1318.2935 -1318.2935 -937.02287 -1062.7912 -1405.4264 -342.85102 -1318.2935 0 324400 -1318.2942 -1318.2942 11.378195 -49.619765 47.228055 36.526295 -1318.2942 0 324500 -1318.2942 -1318.2942 -18.504596 -17.787522 -45.382679 7.6564134 -1318.2942 0 324600 -1318.2942 -1318.2942 -3.4369695 4.6929978 -1.1213448 -13.882562 -1318.2942 0 324700 -1318.2942 -1318.2942 1.2531427 1.6222471 -0.21970523 2.3568861 -1318.2942 0 324800 -1318.2942 -1318.2942 -0.42786912 -0.5147254 -0.21177333 -0.55710863 -1318.2942 0 324900 -1318.2942 -1318.2942 0.00099763369 0.0013000177 0.0046823224 -0.0029894391 -1318.2942 0 325000 -1318.2942 -1318.2942 0.00017198678 0.0013559806 -0.00065407073 -0.00018594956 -1318.2942 0 325100 -1318.2942 -1318.2942 6.5308794e-05 0.00035756888 -0.00066021329 0.00049857079 -1318.2942 0 325200 -1318.2942 -1318.2942 -2.1423467e-06 -1.8439313e-06 -1.813457e-06 -2.7696517e-06 -1318.2942 0 325300 -1318.2942 -1318.2942 2.3398481e-07 -1.91825e-07 8.527021e-07 4.1077343e-08 -1318.2942 0 325327 -1318.2942 -1318.2942 4.7079455e-08 1.1528547e-07 1.7168131e-09 2.4236077e-08 -1318.2942 0 Loop time of 4.39886 on 1 procs for 1141 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.21369207 -1318.2941824 -1318.2941824 Force two-norm initial, final = 12.2388 1.2081e-10 Force max component initial, final = 11.7611 1.16964e-10 Final line search alpha, max atom move = 1 1.16964e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.262 | 3.262 | 3.262 | 0.0 | 74.16 Neigh | 0.54624 | 0.54624 | 0.54624 | 0.0 | 12.42 Comm | 0.16634 | 0.16634 | 0.16634 | 0.0 | 3.78 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.01 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.04 Other | | 0.4224 | | | 9.60 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: 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 = 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 : 325327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325327 -1319.0767 -1319.0767 -3996.9781 336.77327 -264.16049 -12063.547 -1319.0767 0 325400 -1319.1664 -1319.1664 129.9482 168.39339 411.40218 -189.95098 -1319.1664 0 325500 -1319.1682 -1319.1682 -48.829395 -51.998905 -41.62798 -52.861299 -1319.1682 0 325600 -1319.1682 -1319.1682 4.1346553 7.0916185 14.078405 -8.7660574 -1319.1682 0 325700 -1319.1682 -1319.1682 9.9135943 6.5666344 6.9494501 16.224698 -1319.1682 0 325800 -1319.1682 -1319.1682 -0.93121681 -0.4085325 -0.85584524 -1.5292727 -1319.1682 0 325900 -1319.1682 -1319.1682 -0.69494342 -1.1344667 -0.47526463 -0.4750989 -1319.1682 0 326000 -1319.1682 -1319.1682 -0.096352465 -0.14361911 -0.29042814 0.14498985 -1319.1682 0 326100 -1319.1682 -1319.1682 -0.035736557 -0.051229401 -0.24709881 0.19111854 -1319.1682 0 326200 -1319.1682 -1319.1682 -0.003327794 0.0091543783 -0.0099156398 -0.0092221204 -1319.1682 0 326300 -1319.1682 -1319.1682 0.00017953587 0.00038648557 -0.00055754239 0.00070966444 -1319.1682 0 326312 -1319.1682 -1319.1682 4.7063934e-05 0.00012214564 -0.00051424284 0.00053328901 -1319.1682 0 Loop time of 3.66766 on 1 procs for 985 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.07668411 -1319.16823243 -1319.16823243 Force two-norm initial, final = 12.7594 7.64315e-07 Force max component initial, final = 12.2403 5.41128e-07 Final line search alpha, max atom move = 1 5.41128e-07 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6836 | 2.6836 | 2.6836 | 0.0 | 73.17 Neigh | 0.47199 | 0.47199 | 0.47199 | 0.0 | 12.87 Comm | 0.16217 | 0.16217 | 0.16217 | 0.0 | 4.42 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.03 Other | | 0.3484 | | | 9.50 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: 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 = 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 : 326312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326312 -1319.9755 -1319.9755 -4053.2205 86.334026 -137.03229 -12108.963 -1319.9755 0 326400 -1320.0686 -1320.0686 116.14715 180.15449 70.383187 97.903771 -1320.0686 0 326500 -1320.0697 -1320.0697 -17.770864 -33.667704 -9.3257964 -10.319091 -1320.0697 0 326600 -1320.0697 -1320.0697 -12.048151 -22.705825 -1.0172247 -12.421404 -1320.0697 0 326700 -1320.0697 -1320.0697 1.8964636 5.7576529 0.27886587 -0.34712803 -1320.0697 0 326800 -1320.0697 -1320.0697 -0.83603142 -1.6176464 -2.5276462 1.6371983 -1320.0697 0 326900 -1320.0697 -1320.0697 -0.18851853 -0.39451608 0.47229623 -0.64333574 -1320.0697 0 327000 -1320.0697 -1320.0697 0.069161708 0.79305836 -0.30584279 -0.27973045 -1320.0697 0 327100 -1320.0697 -1320.0697 -0.12252851 0.011003466 -0.75510497 0.37651596 -1320.0697 0 327200 -1320.0697 -1320.0697 -0.019584207 0.021484501 -0.048146718 -0.032090404 -1320.0697 0 327272 -1320.0697 -1320.0697 -0.013362121 -0.01307106 -0.013960866 -0.013054438 -1320.0697 0 Loop time of 3.79834 on 1 procs for 960 steps with 116 atoms 46.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.9754781 -1320.06969271 -1320.06969271 Force two-norm initial, final = 12.8102 3.06863e-05 Force max component initial, final = 12.2799 1.41513e-05 Final line search alpha, max atom move = 1 1.41513e-05 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8436 | 2.8436 | 2.8436 | 0.0 | 74.87 Neigh | 0.43764 | 0.43764 | 0.43764 | 0.0 | 11.52 Comm | 0.14904 | 0.14904 | 0.14904 | 0.0 | 3.92 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.04 Other | | 0.3664 | | | 9.65 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: 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 = 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 : 327272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327272 -1320.8385 -1320.8385 -3825.8682 -300.02967 54.091959 -11231.667 -1320.8385 0 327300 -1320.9137 -1320.9137 -283.04011 -238.27525 -615.37506 4.5299737 -1320.9137 0 327400 -1320.9201 -1320.9201 -113.98533 -139.78591 24.83041 -227.00049 -1320.9201 0 327500 -1320.9202 -1320.9202 -25.446941 -90.614011 20.576371 -6.3031841 -1320.9202 0 327600 -1320.9202 -1320.9202 1.5672479 2.767467 1.158028 0.77624858 -1320.9202 0 327700 -1320.9202 -1320.9202 0.72612891 -1.6597264 2.4510025 1.3871107 -1320.9202 0 327800 -1320.9202 -1320.9202 -0.37727328 0.52297168 -2.2542786 0.5994871 -1320.9202 0 327900 -1320.9202 -1320.9202 -0.2496844 -0.2931165 0.41951323 -0.87544994 -1320.9202 0 328000 -1320.9202 -1320.9202 -0.51053334 -0.64544843 -0.58319906 -0.30295253 -1320.9202 0 328100 -1320.9202 -1320.9202 0.0054677902 0.031479585 -0.021648385 0.0065721709 -1320.9202 0 328121 -1320.9202 -1320.9202 0.0065793603 0.058012323 0.014309328 -0.05258357 -1320.9202 0 Loop time of 3.11817 on 1 procs for 849 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.83852231 -1320.92024474 -1320.92024474 Force two-norm initial, final = 11.8927 8.08687e-05 Force max component initial, final = 11.3843 5.87661e-05 Final line search alpha, max atom move = 1 5.87661e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.282 | 2.282 | 2.282 | 0.0 | 73.19 Neigh | 0.55811 | 0.55811 | 0.55811 | 0.0 | 17.90 Comm | 0.082307 | 0.082307 | 0.082307 | 0.0 | 2.64 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.03 Other | | 0.1944 | | | 6.23 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: 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 = 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 : 328121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328121 -1321.5556 -1321.5556 -3112.8862 -785.35422 462.41599 -9015.7203 -1321.5556 0 328200 -1321.6067 -1321.6067 -242.89417 230.37512 -701.70471 -257.35292 -1321.6067 0 328300 -1321.6083 -1321.6083 13.756919 56.911211 -15.439423 -0.20102993 -1321.6083 0 328400 -1321.6083 -1321.6083 -5.7445798 -14.97776 12.075016 -14.330995 -1321.6083 0 328500 -1321.6083 -1321.6083 -0.58545178 0.45159128 -3.2374712 1.0295246 -1321.6083 0 328600 -1321.6083 -1321.6083 -0.57008491 -1.573651 0.041377053 -0.17798079 -1321.6083 0 328700 -1321.6083 -1321.6083 -0.30443482 0.16233581 -0.91804311 -0.15759717 -1321.6083 0 328800 -1321.6083 -1321.6083 0.99501841 1.0768867 1.7160589 0.19210955 -1321.6083 0 328900 -1321.6083 -1321.6083 0.36657217 0.80810698 0.38786146 -0.096251922 -1321.6083 0 329000 -1321.6083 -1321.6083 -0.046640548 -0.053053777 -0.03902015 -0.047847717 -1321.6083 0 329100 -1321.6083 -1321.6083 0.02687051 0.019673881 -0.0075376989 0.068475349 -1321.6083 0 329200 -1321.6083 -1321.6083 -0.0024863372 -0.02321347 0.0070652948 0.0086891641 -1321.6083 0 329300 -1321.6083 -1321.6083 0.00047881932 0.00045677189 0.00045034721 0.00052933887 -1321.6083 0 329394 -1321.6083 -1321.6083 7.1542979e-06 7.9913444e-06 7.1483335e-06 6.3232157e-06 -1321.6083 0 Loop time of 4.18649 on 1 procs for 1273 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.55561285 -1321.60828703 -1321.60828703 Force two-norm initial, final = 9.59667 1.3184e-08 Force max component initial, final = 9.13393 8.09264e-09 Final line search alpha, max atom move = 1 8.09264e-09 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2656 | 3.2656 | 3.2656 | 0.0 | 78.00 Neigh | 0.35915 | 0.35915 | 0.35915 | 0.0 | 8.58 Comm | 0.23748 | 0.23748 | 0.23748 | 0.0 | 5.67 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0015469 | 0.0015469 | 0.0015469 | 0.0 | 0.04 Other | | 0.3224 | | | 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: 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 = 199 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 : 329394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329394 -1321.9988 -1321.9988 -1900.9359 -1258.3533 929.24549 -5373.6999 -1321.9988 0 329400 -1322.0115 -1322.0115 -152.67331 -214.41547 -404.24313 160.63867 -1322.0115 0 329500 -1322.0171 -1322.0171 232.54662 69.734232 310.06395 317.84169 -1322.0171 0 329600 -1322.0172 -1322.0172 -9.1444379 36.318153 -7.3074622 -56.444004 -1322.0172 0 329700 -1322.0172 -1322.0172 20.309932 15.989244 16.905034 28.035518 -1322.0172 0 329800 -1322.0172 -1322.0172 0.42563397 -1.2412961 3.6602646 -1.1420665 -1322.0172 0 329873 -1322.0172 -1322.0172 0.1358151 -0.24801051 0.32013269 0.33532311 -1322.0172 0 Loop time of 1.67996 on 1 procs for 479 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.99883153 -1322.01724945 -1322.01724945 Force two-norm initial, final = 5.91549 0.000668773 Force max component initial, final = 5.44219 0.000339614 Final line search alpha, max atom move = 1 0.000339614 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2149 | 1.2149 | 1.2149 | 0.0 | 72.32 Neigh | 0.27672 | 0.27672 | 0.27672 | 0.0 | 16.47 Comm | 0.050503 | 0.050503 | 0.050503 | 0.0 | 3.01 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.03 Other | | 0.1372 | | | 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: 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 = 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 : 329873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329873 -1322.0803 -1322.0803 -394.95401 -1745.8457 1416.4076 -855.42399 -1322.0803 0 329900 -1322.0809 -1322.0809 -182.29853 -174.62811 -152.62755 -219.63992 -1322.0809 0 330000 -1322.0809 -1322.0809 -1.9828357 -40.674366 40.433497 -5.7076386 -1322.0809 0 330100 -1322.0809 -1322.0809 -0.041317548 0.080763763 -0.57968372 0.37496732 -1322.0809 0 330200 -1322.0809 -1322.0809 0.42078613 0.89251141 0.33722799 0.032618999 -1322.0809 0 330300 -1322.0809 -1322.0809 0.011552667 0.050701083 0.011003899 -0.02704698 -1322.0809 0 330400 -1322.0809 -1322.0809 0.016121087 0.0087455577 0.01172407 0.027893634 -1322.0809 0 330500 -1322.0809 -1322.0809 0.011044983 0.014235527 0.013954349 0.004945072 -1322.0809 0 330549 -1322.0809 -1322.0809 -0.00059209025 -0.0011523229 -0.0018803749 0.001256427 -1322.0809 0 Loop time of 2.14578 on 1 procs for 676 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.08033916 -1322.08092482 -1322.08092482 Force two-norm initial, final = 2.44896 3.56851e-06 Force max component initial, final = 1.76773 1.90366e-06 Final line search alpha, max atom move = 1 1.90366e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6383 | 1.6383 | 1.6383 | 0.0 | 76.35 Neigh | 0.21442 | 0.21442 | 0.21442 | 0.0 | 9.99 Comm | 0.11336 | 0.11336 | 0.11336 | 0.0 | 5.28 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.04 Other | | 0.1788 | | | 8.33 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: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 Neighbor list builds = 106 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330549 -1321.8157 -1321.8157 1248.9916 -1869.1884 1859.66 3756.5033 -1321.8157 0 330600 -1321.8236 -1321.8236 165.6501 229.20015 -151.46808 419.21824 -1321.8236 0 330700 -1321.8241 -1321.8241 -5.3503884 -6.7709977 -6.8253705 -2.454797 -1321.8241 0 330800 -1321.8241 -1321.8241 1.3456162 1.5105022 1.205281 1.3210654 -1321.8241 0 330900 -1321.8241 -1321.8241 0.46354329 -0.20022111 0.58914785 1.0017031 -1321.8241 0 331000 -1321.8241 -1321.8241 -0.50726399 -1.068552 0.48309212 -0.93633204 -1321.8241 0 331100 -1321.8241 -1321.8241 0.5216876 0.88838459 0.18129105 0.49538717 -1321.8241 0 331200 -1321.8241 -1321.8241 -0.18968227 -0.73978717 0.062130292 0.10861008 -1321.8241 0 331300 -1321.8241 -1321.8241 0.099695197 0.093010239 0.11872514 0.087350212 -1321.8241 0 331400 -1321.8241 -1321.8241 -0.00077081364 -0.0015178271 0.0014318372 -0.0022264511 -1321.8241 0 331500 -1321.8241 -1321.8241 -4.749461e-05 0.0001626804 8.6216309e-05 -0.00039138054 -1321.8241 0 331600 -1321.8241 -1321.8241 -2.9022222e-07 1.9538449e-06 -1.1940194e-06 -1.6304922e-06 -1321.8241 0 331700 -1321.8241 -1321.8241 1.0124687e-07 1.3931994e-07 2.0475534e-08 1.4394514e-07 -1321.8241 0 331718 -1321.8241 -1321.8241 -2.0521448e-08 -6.7780003e-08 -2.9556422e-09 9.1713022e-09 -1321.8241 0 Loop time of 3.66832 on 1 procs for 1169 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.81565463 -1321.82407527 -1321.82407527 Force two-norm initial, final = 4.7945 7.23572e-11 Force max component initial, final = 3.80344 6.86474e-11 Final line search alpha, max atom move = 1 6.86474e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0407 | 3.0407 | 3.0407 | 0.0 | 82.89 Neigh | 0.2134 | 0.2134 | 0.2134 | 0.0 | 5.82 Comm | 0.12163 | 0.12163 | 0.12163 | 0.0 | 3.32 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.04 Other | | 0.2909 | | | 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: 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 = 130 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 : 331718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331718 -1321.3151 -1321.3151 2402.8882 -1999.8907 2090.6091 7117.9463 -1321.3151 0 331800 -1321.3433 -1321.3433 -2.6654028 -189.74979 87.092549 94.661035 -1321.3433 0 331900 -1321.3436 -1321.3436 -4.9021323 -1.2678089 -10.032343 -3.4062448 -1321.3436 0 332000 -1321.3436 -1321.3436 0.86585783 0.99189004 0.65903691 0.94664655 -1321.3436 0 332100 -1321.3436 -1321.3436 -1.7781048 -3.3965881 -1.2235147 -0.71421161 -1321.3436 0 332200 -1321.3436 -1321.3436 -1.8032339 -2.7048514 1.2698359 -3.9746862 -1321.3436 0 332300 -1321.3436 -1321.3436 0.014904372 0.15404772 -0.035942737 -0.073391868 -1321.3436 0 332400 -1321.3436 -1321.3436 0.00020008006 -0.0020264947 9.9400503e-05 0.0025273343 -1321.3436 0 332500 -1321.3436 -1321.3436 3.6567144e-07 3.3320221e-07 4.5812782e-07 3.0568429e-07 -1321.3436 0 332549 -1321.3436 -1321.3436 -6.3472883e-08 9.1529733e-09 -1.0954752e-07 -9.0024099e-08 -1321.3436 0 Loop time of 2.35928 on 1 procs for 831 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.3150662 -1321.34361029 -1321.34361029 Force two-norm initial, final = 8.09779 1.46484e-10 Force max component initial, final = 7.2078 1.10944e-10 Final line search alpha, max atom move = 1 1.10944e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5821 | 1.5821 | 1.5821 | 0.0 | 67.06 Neigh | 0.41683 | 0.41683 | 0.41683 | 0.0 | 17.67 Comm | 0.086608 | 0.086608 | 0.086608 | 0.0 | 3.67 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.04 Other | | 0.2725 | | | 11.55 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: 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 = 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 : 332549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332549 -1320.8384 -1320.8384 2498.3032 529.64811 -137.11326 7102.3748 -1320.8384 0 332600 -1320.865 -1320.865 -412.28176 -727.24948 122.48702 -632.08282 -1320.865 0 332700 -1320.8659 -1320.8659 -7.2920686 -60.035992 24.077512 14.082274 -1320.8659 0 332800 -1320.8659 -1320.8659 -2.8898877 -3.3011997 -3.416364 -1.9520994 -1320.8659 0 332900 -1320.8659 -1320.8659 -0.50238958 -0.72302051 -0.60283027 -0.18131796 -1320.8659 0 333000 -1320.8659 -1320.8659 -0.00071229631 0.11268494 -0.12516 0.010338178 -1320.8659 0 333100 -1320.8659 -1320.8659 4.3589218e-05 -6.3239756e-05 5.0627347e-05 0.00014338006 -1320.8659 0 333200 -1320.8659 -1320.8659 -1.1662466e-06 5.6105288e-07 7.4220219e-07 -4.801995e-06 -1320.8659 0 333292 -1320.8659 -1320.8659 -1.6282886e-08 3.9401262e-09 -6.8810472e-09 -4.5907737e-08 -1320.8659 0 Loop time of 1.47652 on 1 procs for 743 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.83838354 -1320.86591428 -1320.86591428 Force two-norm initial, final = 7.54626 8.97665e-11 Force max component initial, final = 7.19379 4.64965e-11 Final line search alpha, max atom move = 1 4.64965e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1081 | 1.1081 | 1.1081 | 0.0 | 75.05 Neigh | 0.17117 | 0.17117 | 0.17117 | 0.0 | 11.59 Comm | 0.050068 | 0.050068 | 0.050068 | 0.0 | 3.39 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.06 Other | | 0.1461 | | | 9.90 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: 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 = 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 : 333292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333292 -1320.1814 -1320.1814 3348.2578 -1628.6372 1805.7496 9867.661 -1320.1814 0 333300 -1320.2164 -1320.2164 -2186.8303 -830.59349 -3640.1544 -2089.7428 -1320.2164 0 333400 -1320.2323 -1320.2323 -16.403949 -6.4070044 -11.313816 -31.491026 -1320.2323 0 333500 -1320.2324 -1320.2324 -7.9787685 -4.6761163 -8.543687 -10.716502 -1320.2324 0 333600 -1320.2324 -1320.2324 0.85511209 -2.9958104 5.5312801 0.029866574 -1320.2324 0 333700 -1320.2324 -1320.2324 -0.64484217 0.91530854 -1.1288214 -1.7210137 -1320.2324 0 333800 -1320.2324 -1320.2324 1.0598344 3.3775229 -0.006082178 -0.19193768 -1320.2324 0 333900 -1320.2324 -1320.2324 0.17738361 -0.10500206 0.46571349 0.1714394 -1320.2324 0 333998 -1320.2324 -1320.2324 0.05625083 0.067173737 0.04607182 0.055506933 -1320.2324 0 Loop time of 1.50479 on 1 procs for 706 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.18136587 -1320.2324037 -1320.2324037 Force two-norm initial, final = 10.7376 0.000131973 Force max component initial, final = 9.99726 6.80895e-05 Final line search alpha, max atom move = 1 6.80895e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0827 | 1.0827 | 1.0827 | 0.0 | 71.95 Neigh | 0.25407 | 0.25407 | 0.25407 | 0.0 | 16.88 Comm | 0.049993 | 0.049993 | 0.049993 | 0.0 | 3.32 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.05 Other | | 0.1171 | | | 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: 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 = 199 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 : 333998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333998 -1319.5553 -1319.5553 3370.2953 -1474.8209 1635.5325 9950.1743 -1319.5553 0 334000 -1319.5589 -1319.5589 328.18258 1617.3526 1033.3582 -1666.1631 -1319.5589 0 334100 -1319.6057 -1319.6057 71.701601 106.65221 -14.253339 122.70593 -1319.6057 0 334200 -1319.6062 -1319.6062 9.8848986 17.656311 2.2768665 9.7215185 -1319.6062 0 334300 -1319.6062 -1319.6062 1.123423 -11.055524 8.3184187 6.1073738 -1319.6062 0 334400 -1319.6062 -1319.6062 -0.26553444 2.10932 -0.86876752 -2.0371558 -1319.6062 0 334500 -1319.6062 -1319.6062 2.6810005 1.1362532 2.943103 3.9636452 -1319.6062 0 334600 -1319.6062 -1319.6062 -0.12713582 -0.51468673 -0.18847647 0.32175576 -1319.6062 0 334700 -1319.6062 -1319.6062 0.37149192 0.25603434 0.49068818 0.36775323 -1319.6062 0 334800 -1319.6062 -1319.6062 0.031622744 0.056157926 0.015836195 0.02287411 -1319.6062 0 334900 -1319.6062 -1319.6062 0.0046719877 0.032728357 -0.028573411 0.0098610177 -1319.6062 0 335000 -1319.6062 -1319.6062 0.0086303476 0.0058566705 0.0080357071 0.011998665 -1319.6062 0 335100 -1319.6062 -1319.6062 2.9844716e-06 -2.8889685e-05 -3.5213531e-05 7.3056631e-05 -1319.6062 0 335200 -1319.6062 -1319.6062 2.0703467e-08 -9.5844302e-09 -3.2090348e-08 1.0378518e-07 -1319.6062 0 335217 -1319.6062 -1319.6062 5.4543984e-09 1.1269174e-08 2.3976358e-09 2.6963856e-09 -1319.6062 0 Loop time of 3.18268 on 1 procs for 1219 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.55530575 -1319.6062302 -1319.6062302 Force two-norm initial, final = 10.7635 3.45314e-11 Force max component initial, final = 10.0843 1.14265e-11 Final line search alpha, max atom move = 1 1.14265e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4316 | 2.4316 | 2.4316 | 0.0 | 76.40 Neigh | 0.22222 | 0.22222 | 0.22222 | 0.0 | 6.98 Comm | 0.13695 | 0.13695 | 0.13695 | 0.0 | 4.30 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.01 Modify | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 0.04 Other | | 0.3901 | | | 12.26 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: 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 = 187 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 : 335217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335217 -1318.9968 -1318.9968 3040.5055 -1344.6409 1399.5677 9066.5898 -1318.9968 0 335300 -1319.0382 -1319.0382 -219.00089 -4.8435695 -26.227121 -625.93198 -1319.0382 0 335400 -1319.0388 -1319.0388 -7.4429777 -2.4405631 -34.597595 14.709225 -1319.0388 0 335500 -1319.0388 -1319.0388 1.480474 7.2123595 -8.219433 5.4484953 -1319.0388 0 335600 -1319.0388 -1319.0388 2.7362309 1.7494503 7.1588314 -0.69958886 -1319.0388 0 335700 -1319.0388 -1319.0388 -0.016396633 -0.4288168 -0.19135038 0.57097728 -1319.0388 0 335800 -1319.0388 -1319.0388 -0.012621244 -0.0055644879 -0.011676587 -0.020622656 -1319.0388 0 335900 -1319.0388 -1319.0388 -0.0032014677 -0.0015995565 -0.0034396372 -0.0045652095 -1319.0388 0 335982 -1319.0388 -1319.0388 1.6254838e-06 2.5684214e-06 2.2647475e-06 4.3282397e-08 -1319.0388 0 Loop time of 1.93267 on 1 procs for 765 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.99677637 -1319.03884988 -1319.03884988 Force two-norm initial, final = 9.79297 3.48941e-09 Force max component initial, final = 9.19215 2.60508e-09 Final line search alpha, max atom move = 1 2.60508e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4084 | 1.4084 | 1.4084 | 0.0 | 72.87 Neigh | 0.24573 | 0.24573 | 0.24573 | 0.0 | 12.71 Comm | 0.093235 | 0.093235 | 0.093235 | 0.0 | 4.82 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.05 Other | | 0.1841 | | | 9.53 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: 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 = 191 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 : 335982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335982 -1318.5266 -1318.5266 2622.9801 -1041.566 1158.8763 7751.6301 -1318.5266 0 336000 -1318.5539 -1318.5539 -85.351215 -607.33589 1111.0698 -759.78754 -1318.5539 0 336100 -1318.5573 -1318.5573 56.631879 27.59848 157.6009 -15.30374 -1318.5573 0 336200 -1318.5574 -1318.5574 0.50098893 -3.9380301 5.9868805 -0.54588353 -1318.5574 0 336300 -1318.5574 -1318.5574 -0.52454465 -1.1016882 -0.50103809 0.029092327 -1318.5574 0 336400 -1318.5574 -1318.5574 0.95899456 0.085760214 1.384736 1.4064874 -1318.5574 0 336500 -1318.5574 -1318.5574 -0.10025199 -0.74756492 0.60763882 -0.16082987 -1318.5574 0 336582 -1318.5574 -1318.5574 -0.0036519553 -0.15754606 -0.21652591 0.36311611 -1318.5574 0 Loop time of 1.37575 on 1 procs for 600 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.52663287 -1318.55735966 -1318.55735966 Force two-norm initial, final = 8.34847 0.000469738 Force max component initial, final = 7.86159 0.000368259 Final line search alpha, max atom move = 1 0.000368259 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94236 | 0.94236 | 0.94236 | 0.0 | 68.50 Neigh | 0.25798 | 0.25798 | 0.25798 | 0.0 | 18.75 Comm | 0.047343 | 0.047343 | 0.047343 | 0.0 | 3.44 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.05 Other | | 0.1272 | | | 9.24 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: 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 = 161 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 : 336582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336582 -1318.1562 -1318.1562 2049.1833 -874.66658 880.60524 6141.6113 -1318.1562 0 336600 -1318.1734 -1318.1734 127.95136 -209.86157 973.41043 -379.69477 -1318.1734 0 336700 -1318.1755 -1318.1755 1.8446017 -87.627932 71.840531 21.321207 -1318.1755 0 336800 -1318.1756 -1318.1756 12.895989 -7.3090099 37.388232 8.608745 -1318.1756 0 336900 -1318.1756 -1318.1756 -3.9472167 -15.055778 -11.177807 14.391935 -1318.1756 0 337000 -1318.1756 -1318.1756 0.063799746 -0.24009505 -1.0431507 1.474645 -1318.1756 0 337100 -1318.1756 -1318.1756 0.071653622 -0.50825584 0.20781974 0.51539696 -1318.1756 0 337200 -1318.1756 -1318.1756 -0.25473951 -0.5256739 -0.075105803 -0.16343884 -1318.1756 0 337300 -1318.1756 -1318.1756 -0.14903568 -0.18282919 -0.38203069 0.11775286 -1318.1756 0 337398 -1318.1756 -1318.1756 -0.0021175295 -0.0013424669 -0.0032691083 -0.0017410134 -1318.1756 0 Loop time of 2.44583 on 1 procs for 816 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.15616337 -1318.17561227 -1318.17561227 Force two-norm initial, final = 6.61432 5.44515e-06 Force max component initial, final = 6.23056 3.31715e-06 Final line search alpha, max atom move = 1 3.31715e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.868 | 1.868 | 1.868 | 0.0 | 76.37 Neigh | 0.24376 | 0.24376 | 0.24376 | 0.0 | 9.97 Comm | 0.088737 | 0.088737 | 0.088737 | 0.0 | 3.63 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.04 Other | | 0.244 | | | 9.98 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: 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 = 151 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 : 337398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337398 -1317.8889 -1317.8889 1475.2407 -671.71573 635.55461 4461.8831 -1317.8889 0 337400 -1317.8896 -1317.8896 124.64422 678.01805 440.73992 -744.8253 -1317.8896 0 337500 -1317.8992 -1317.8992 6.1257891 -68.901791 11.424784 75.854374 -1317.8992 0 337600 -1317.8992 -1317.8992 0.44439517 -5.8601111 18.357107 -11.16381 -1317.8992 0 337700 -1317.8992 -1317.8992 0.55286464 0.18694974 0.72364031 0.74800388 -1317.8992 0 337800 -1317.8992 -1317.8992 -1.3556936 -0.81519493 -1.5038504 -1.7480356 -1317.8992 0 337858 -1317.8992 -1317.8992 0.10624401 -0.00914695 -0.06068358 0.38856257 -1317.8992 0 Loop time of 0.924572 on 1 procs for 460 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 = -1317.88893118 -1317.89923161 -1317.89923161 Force two-norm initial, final = 4.80629 0.000528869 Force max component initial, final = 4.52757 0.00039428 Final line search alpha, max atom move = 1 0.00039428 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62345 | 0.62345 | 0.62345 | 0.0 | 67.43 Neigh | 0.18087 | 0.18087 | 0.18087 | 0.0 | 19.56 Comm | 0.037429 | 0.037429 | 0.037429 | 0.0 | 4.05 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.06 Other | | 0.08212 | | | 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: 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 = 161 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 : 337858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337858 -1317.7272 -1317.7272 882.158 -367.11941 356.50578 2657.0876 -1317.7272 0 337900 -1317.7309 -1317.7309 -161.12211 -223.53648 171.40241 -431.23225 -1317.7309 0 338000 -1317.731 -1317.731 -28.60818 -17.81628 -75.325806 7.3175442 -1317.731 0 338100 -1317.731 -1317.731 1.0586152 -2.4284212 0.83064932 4.7736173 -1317.731 0 338200 -1317.731 -1317.731 1.0617785 0.13381872 2.3037225 0.74779426 -1317.731 0 338300 -1317.731 -1317.731 -0.15035653 0.47215067 -0.090755364 -0.8324649 -1317.731 0 338400 -1317.731 -1317.731 0.032823866 0.044111357 0.018005082 0.03635516 -1317.731 0 338423 -1317.731 -1317.731 -0.0068249912 -0.04339402 -0.0079025027 0.030821549 -1317.731 0 Loop time of 2.10984 on 1 procs for 565 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.72722047 -1317.73101519 -1317.73101519 Force two-norm initial, final = 2.85822 9.81607e-05 Force max component initial, final = 2.69668 4.40459e-05 Final line search alpha, max atom move = 1 4.40459e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4866 | 1.4866 | 1.4866 | 0.0 | 70.46 Neigh | 0.34209 | 0.34209 | 0.34209 | 0.0 | 16.21 Comm | 0.11174 | 0.11174 | 0.11174 | 0.0 | 5.30 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.04 Other | | 0.1684 | | | 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: 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 = 138 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338423 -1317.6709 -1317.6709 285.01108 -168.41636 122.18511 901.26449 -1317.6709 0 338500 -1317.6713 -1317.6713 2.3122759 -28.338564 -1.5077879 36.78318 -1317.6713 0 338600 -1317.6713 -1317.6713 1.6740556 -0.11842005 1.3368085 3.8037785 -1317.6713 0 338700 -1317.6713 -1317.6713 -0.059657144 0.31326239 -0.73283599 0.24060217 -1317.6713 0 338800 -1317.6713 -1317.6713 -0.10661728 -0.21981566 0.012639691 -0.11267588 -1317.6713 0 338900 -1317.6713 -1317.6713 -0.012592093 -0.039055959 -0.0026154643 0.0038951443 -1317.6713 0 339000 -1317.6713 -1317.6713 0.015233145 -0.012717284 0.011217306 0.047199411 -1317.6713 0 339100 -1317.6713 -1317.6713 -0.021214749 -0.033755932 -0.0038502094 -0.026038106 -1317.6713 0 339200 -1317.6713 -1317.6713 -0.0022603636 -0.0032380932 -0.0013035983 -0.0022393993 -1317.6713 0 339300 -1317.6713 -1317.6713 7.5622654e-08 7.3992475e-08 9.9982466e-08 5.2893023e-08 -1317.6713 0 339349 -1317.6713 -1317.6713 9.5749459e-09 2.9608373e-08 -3.1697919e-08 3.0814384e-08 -1317.6713 0 Loop time of 2.56365 on 1 procs for 926 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.67086484 -1317.67134101 -1317.67134101 Force two-norm initial, final = 0.979545 1.03382e-10 Force max component initial, final = 0.914792 3.21747e-11 Final line search alpha, max atom move = 1 3.21747e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.023 | 2.023 | 2.023 | 0.0 | 78.91 Neigh | 0.2079 | 0.2079 | 0.2079 | 0.0 | 8.11 Comm | 0.074012 | 0.074012 | 0.074012 | 0.0 | 2.89 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.011766 | 0.011766 | 0.011766 | 0.0 | 0.46 Other | | 0.2467 | | | 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: 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 = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339349 -1317.7197 -1317.7197 -246.6141 99.389812 -105.2746 -733.95751 -1317.7197 0 339400 -1317.72 -1317.72 -63.493912 -35.575802 -94.811881 -60.094051 -1317.72 0 339500 -1317.72 -1317.72 1.6828716 5.0697686 -2.416671 2.3955171 -1317.72 0 339600 -1317.72 -1317.72 3.2992576 2.6151404 3.7662766 3.5163559 -1317.72 0 339700 -1317.72 -1317.72 -0.057304061 -0.056796302 -0.060710767 -0.054405113 -1317.72 0 339800 -1317.72 -1317.72 0.0077341561 -0.0072656411 0.03872797 -0.0082598608 -1317.72 0 339900 -1317.72 -1317.72 0.002707605 0.0019388733 0.0045255034 0.0016584384 -1317.72 0 340000 -1317.72 -1317.72 0.00010959756 -1.3386061e-05 0.0001043437 0.00023783503 -1317.72 0 340100 -1317.72 -1317.72 -7.4075381e-07 -6.3928366e-07 -7.9062496e-07 -7.923528e-07 -1317.72 0 340127 -1317.72 -1317.72 -1.4027032e-07 5.2578361e-08 -1.0781242e-07 -3.6557689e-07 -1317.72 0 Loop time of 2.13479 on 1 procs for 778 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 = -1317.71970998 -1317.72000777 -1317.72000777 Force two-norm initial, final = 0.78925 5.95782e-10 Force max component initial, final = 0.745 3.71077e-10 Final line search alpha, max atom move = 1 3.71077e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6842 | 1.6842 | 1.6842 | 0.0 | 78.89 Neigh | 0.23652 | 0.23652 | 0.23652 | 0.0 | 11.08 Comm | 0.050714 | 0.050714 | 0.050714 | 0.0 | 2.38 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.05 Other | | 0.1622 | | | 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 = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340127 -1317.8737 -1317.8737 -772.62831 383.45755 -325.19888 -2376.1436 -1317.8737 0 340200 -1317.8768 -1317.8768 -11.925132 4.5356228 -27.687915 -12.623105 -1317.8768 0 340300 -1317.8769 -1317.8769 7.3789231 5.8889148 8.6634949 7.5843596 -1317.8769 0 340400 -1317.8769 -1317.8769 -0.720372 -1.4973948 0.27214685 -0.93586803 -1317.8769 0 340500 -1317.8769 -1317.8769 -1.4017768 -2.4793256 -1.7014256 -0.024579303 -1317.8769 0 340569 -1317.8769 -1317.8769 0.13588936 0.19771751 0.16733539 0.042615181 -1317.8769 0 Loop time of 1.3036 on 1 procs for 442 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.87371416 -1317.87685465 -1317.87685465 Force two-norm initial, final = 2.56236 0.00032833 Force max component initial, final = 2.41182 0.000200663 Final line search alpha, max atom move = 1 0.000200663 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92484 | 0.92484 | 0.92484 | 0.0 | 70.95 Neigh | 0.18285 | 0.18285 | 0.18285 | 0.0 | 14.03 Comm | 0.064455 | 0.064455 | 0.064455 | 0.0 | 4.94 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.04 Other | | 0.1308 | | | 10.04 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: 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 = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340569 -1318.1325 -1318.1325 -1309.1525 582.52432 -545.66026 -3964.3215 -1318.1325 0 340600 -1318.1406 -1318.1406 -215.12644 -97.970897 -274.19298 -273.21545 -1318.1406 0 340700 -1318.1413 -1318.1413 -24.084818 -21.012548 6.3502757 -57.592182 -1318.1413 0 340800 -1318.1413 -1318.1413 0.47868021 -0.66706831 -0.33655063 2.4396596 -1318.1413 0 340900 -1318.1413 -1318.1413 -0.41354574 -0.46383156 -0.37132402 -0.40548165 -1318.1413 0 341000 -1318.1413 -1318.1413 0.33153411 0.49290895 -0.036772607 0.53846598 -1318.1413 0 341100 -1318.1413 -1318.1413 -0.0014693254 -0.001828676 0.0051207038 -0.0077000039 -1318.1413 0 341200 -1318.1413 -1318.1413 0.00024780904 0.0048357902 -0.00045882602 -0.0036335371 -1318.1413 0 341300 -1318.1413 -1318.1413 -1.4535376e-05 2.5224842e-06 -3.2684637e-05 -1.3443976e-05 -1318.1413 0 341400 -1318.1413 -1318.1413 2.8238951e-08 -7.5589794e-09 3.2489228e-08 5.9786604e-08 -1318.1413 0 341410 -1318.1413 -1318.1413 4.4240777e-09 -3.6031364e-08 1.8302085e-08 3.1001512e-08 -1318.1413 0 Loop time of 2.61348 on 1 procs for 841 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.13245563 -1318.14133865 -1318.14133865 Force two-norm initial, final = 4.26644 9.28027e-11 Force max component initial, final = 4.02345 3.65618e-11 Final line search alpha, max atom move = 1 3.65618e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0747 | 2.0747 | 2.0747 | 0.0 | 79.39 Neigh | 0.28314 | 0.28314 | 0.28314 | 0.0 | 10.83 Comm | 0.052684 | 0.052684 | 0.052684 | 0.0 | 2.02 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.04 Other | | 0.2017 | | | 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: 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 = 140 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 : 341410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341410 -1318.4945 -1318.4945 -1806.2515 735.53216 -740.84343 -5413.4431 -1318.4945 0 341500 -1318.5114 -1318.5114 -141.02754 -304.04886 -75.922269 -43.111507 -1318.5114 0 341600 -1318.5116 -1318.5116 9.7736557 16.669297 13.936982 -1.2853121 -1318.5116 0 341700 -1318.5116 -1318.5116 11.004396 4.4679426 19.715987 8.8292579 -1318.5116 0 341800 -1318.5116 -1318.5116 0.16406244 -3.9390385 6.2020556 -1.7708298 -1318.5116 0 341900 -1318.5116 -1318.5116 0.22822118 0.29590249 -0.038989318 0.42775038 -1318.5116 0 341999 -1318.5116 -1318.5116 0.17795691 0.24830401 0.14271405 0.14285267 -1318.5116 0 Loop time of 1.86665 on 1 procs for 589 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.49450966 -1318.51158024 -1318.51158024 Force two-norm initial, final = 5.82097 0.00038692 Force max component initial, final = 5.49328 0.000251899 Final line search alpha, max atom move = 1 0.000251899 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2053 | 1.2053 | 1.2053 | 0.0 | 64.57 Neigh | 0.44051 | 0.44051 | 0.44051 | 0.0 | 23.60 Comm | 0.091242 | 0.091242 | 0.091242 | 0.0 | 4.89 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.04 Other | | 0.1287 | | | 6.90 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: 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 = 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 : 341999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341999 -1318.9557 -1318.9557 -2237.0775 945.79279 -924.04066 -6732.9847 -1318.9557 0 342000 -1318.957 -1318.957 1086.6443 1845.7244 1185.0409 229.1676 -1318.957 0 342100 -1318.9825 -1318.9825 155.5741 -47.473288 307.11929 207.07629 -1318.9825 0 342200 -1318.9827 -1318.9827 -1.3866887 26.197552 -14.105514 -16.252104 -1318.9827 0 342300 -1318.9827 -1318.9827 -19.547355 -14.924698 -10.208432 -33.508936 -1318.9827 0 342400 -1318.9827 -1318.9827 -4.4326089 0.73435437 -6.5686232 -7.4635578 -1318.9827 0 342500 -1318.9827 -1318.9827 0.32965672 0.35879252 0.10634011 0.52383753 -1318.9827 0 342600 -1318.9827 -1318.9827 0.078831814 0.065520861 0.1369747 0.03399988 -1318.9827 0 342653 -1318.9827 -1318.9827 -0.024274993 -0.033798449 -0.022751908 -0.016274621 -1318.9827 0 Loop time of 1.41509 on 1 procs for 654 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.95570476 -1318.98266865 -1318.98266865 Force two-norm initial, final = 7.24604 6.07638e-05 Force max component initial, final = 6.83071 3.42775e-05 Final line search alpha, max atom move = 1 3.42775e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0007 | 1.0007 | 1.0007 | 0.0 | 70.72 Neigh | 0.23599 | 0.23599 | 0.23599 | 0.0 | 16.68 Comm | 0.061802 | 0.061802 | 0.061802 | 0.0 | 4.37 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.05 Other | | 0.1156 | | | 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 = 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 : 342653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342653 -1319.5047 -1319.5047 -2633.2135 1141.0332 -1180.138 -7860.5358 -1319.5047 0 342700 -1319.5402 -1319.5402 47.667448 45.554118 59.54685 37.901375 -1319.5402 0 342800 -1319.5419 -1319.5419 -218.32103 -249.26264 -31.305965 -374.39448 -1319.5419 0 342900 -1319.542 -1319.542 -18.008596 -10.726898 -22.118167 -21.180724 -1319.542 0 343000 -1319.542 -1319.542 -12.717636 -11.015944 -13.186593 -13.950373 -1319.542 0 343100 -1319.542 -1319.542 1.7251735 3.6748253 -0.58021764 2.0809127 -1319.542 0 343200 -1319.542 -1319.542 0.67049286 2.3320887 -0.27742757 -0.043182573 -1319.542 0 343300 -1319.542 -1319.542 0.8317417 1.2780938 1.5687053 -0.35157399 -1319.542 0 343400 -1319.542 -1319.542 0.0016382284 -0.2767731 0.014402109 0.26728568 -1319.542 0 343500 -1319.542 -1319.542 -0.0024569142 -0.0030192813 -0.0021026207 -0.0022488406 -1319.542 0 343600 -1319.542 -1319.542 0.00031452287 0.00025958045 -1.3893505e-05 0.00069788168 -1319.542 0 343700 -1319.542 -1319.542 4.2316318e-07 -1.3461395e-06 2.8981494e-06 -2.8252044e-07 -1319.542 0 343731 -1319.542 -1319.542 1.8296249e-05 1.5451586e-05 2.1790805e-05 1.7646355e-05 -1319.542 0 Loop time of 3.1663 on 1 procs for 1078 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.50467191 -1319.54197769 -1319.54197769 Force two-norm initial, final = 8.47789 3.25985e-08 Force max component initial, final = 7.97239 2.20947e-08 Final line search alpha, max atom move = 1 2.20947e-08 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4411 | 2.4411 | 2.4411 | 0.0 | 77.10 Neigh | 0.39485 | 0.39485 | 0.39485 | 0.0 | 12.47 Comm | 0.1037 | 0.1037 | 0.1037 | 0.0 | 3.28 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 0.05 Other | | 0.225 | | | 7.11 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: 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 = 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 : 343731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343731 -1320.1188 -1320.1188 -2953.8193 1236.5882 -1390.1208 -8707.9252 -1320.1188 0 343800 -1320.1632 -1320.1632 -53.423725 75.035875 402.50638 -637.81343 -1320.1632 0 343900 -1320.1643 -1320.1643 1.8794851 8.5938041 -23.842707 20.887358 -1320.1643 0 344000 -1320.1644 -1320.1644 8.0824508 5.4916451 -4.7797982 23.535506 -1320.1644 0 344100 -1320.1644 -1320.1644 0.17186909 0.43680573 2.0847315 -2.00593 -1320.1644 0 344200 -1320.1644 -1320.1644 -2.7376597 -5.5911167 -1.9213604 -0.70050201 -1320.1644 0 344300 -1320.1644 -1320.1644 -0.039837236 -0.078577363 -0.040176326 -0.00075802124 -1320.1644 0 344350 -1320.1644 -1320.1644 -0.16880501 -0.13038505 -0.19451989 -0.18151009 -1320.1644 0 Loop time of 1.33353 on 1 procs for 619 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 = -1320.11875781 -1320.16435548 -1320.16435548 Force two-norm initial, final = 9.39249 0.000477341 Force max component initial, final = 8.82894 0.000197165 Final line search alpha, max atom move = 1 0.000197165 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83873 | 0.83873 | 0.83873 | 0.0 | 62.90 Neigh | 0.33545 | 0.33545 | 0.33545 | 0.0 | 25.16 Comm | 0.062842 | 0.062842 | 0.062842 | 0.0 | 4.71 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.05 Other | | 0.09565 | | | 7.17 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 344350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344350 -1320.7554 -1320.7554 -2926.3225 1385.4119 -1528.1004 -8636.2789 -1320.7554 0 344400 -1320.8006 -1320.8006 48.094079 383.54418 233.82 -473.08194 -1320.8006 0 344500 -1320.8021 -1320.8021 18.148718 -22.374819 85.65322 -8.8322471 -1320.8021 0 344600 -1320.8021 -1320.8021 -5.3864996 6.6047224 7.1904613 -29.954682 -1320.8021 0 344700 -1320.8022 -1320.8022 -1.4760917 4.7142165 -2.1013806 -7.0411109 -1320.8022 0 344800 -1320.8022 -1320.8022 0.09914067 0.36110797 0.013768286 -0.077454244 -1320.8022 0 344871 -1320.8022 -1320.8022 0.0027700519 0.017607139 0.00087955086 -0.010176534 -1320.8022 0 Loop time of 1.56459 on 1 procs for 521 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.75542056 -1320.80215324 -1320.80215324 Force two-norm initial, final = 9.3774 2.07064e-05 Force max component initial, final = 8.75315 1.78366e-05 Final line search alpha, max atom move = 1 1.78366e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1378 | 1.1378 | 1.1378 | 0.0 | 72.72 Neigh | 0.25649 | 0.25649 | 0.25649 | 0.0 | 16.39 Comm | 0.051666 | 0.051666 | 0.051666 | 0.0 | 3.30 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.04 Other | | 0.1179 | | | 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: 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 = 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 : 344871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344871 -1321.3388 -1321.3388 -2624.564 1456.4835 -1592.7205 -7737.4549 -1321.3388 0 344900 -1321.3739 -1321.3739 -263.53924 -639.04406 39.494787 -191.06845 -1321.3739 0 345000 -1321.3769 -1321.3769 -34.206994 -57.423985 -89.209466 44.01247 -1321.3769 0 345100 -1321.377 -1321.377 12.736669 2.5420841 6.9607539 28.70717 -1321.377 0 345200 -1321.377 -1321.377 -20.571624 -7.3023096 -24.865749 -29.546814 -1321.377 0 345300 -1321.377 -1321.377 1.0177525 -0.23559594 1.4776345 1.8112189 -1321.377 0 345400 -1321.377 -1321.377 -0.059995441 -0.10343025 -0.032740333 -0.043815739 -1321.377 0 345500 -1321.377 -1321.377 -0.010443517 -0.011556323 -0.010692713 -0.0090815156 -1321.377 0 345600 -1321.377 -1321.377 -4.3836344e-06 -2.0684687e-05 7.9663023e-06 -4.3251866e-07 -1321.377 0 345675 -1321.377 -1321.377 -1.5507946e-07 -5.9506476e-08 -4.1163187e-07 5.8999653e-09 -1321.377 0 Loop time of 2.03061 on 1 procs for 804 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 = -1321.33881173 -1321.37697914 -1321.37697914 Force two-norm initial, final = 8.48128 4.35205e-10 Force max component initial, final = 7.83943 4.16971e-10 Final line search alpha, max atom move = 1 4.16971e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5421 | 1.5421 | 1.5421 | 0.0 | 75.94 Neigh | 0.25705 | 0.25705 | 0.25705 | 0.0 | 12.66 Comm | 0.070681 | 0.070681 | 0.070681 | 0.0 | 3.48 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.05 Other | | 0.1597 | | | 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: 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 = 184 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 : 345675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345675 -1321.7627 -1321.7627 -1890.3766 1439.7683 -1567.1594 -5543.7387 -1321.7627 0 345700 -1321.78 -1321.78 142.0599 123.70494 276.03139 26.443376 -1321.78 0 345800 -1321.782 -1321.782 106.43532 143.16221 209.75167 -33.607902 -1321.782 0 345900 -1321.7821 -1321.7821 -0.75779788 -2.0900488 7.9142997 -8.0976445 -1321.7821 0 346000 -1321.7821 -1321.7821 0.8798182 0.60960137 1.0793546 0.95049865 -1321.7821 0 346100 -1321.7821 -1321.7821 0.11600046 3.2429179 -2.5509126 -0.34400389 -1321.7821 0 346200 -1321.7821 -1321.7821 0.014982879 0.089251656 -0.096159964 0.051856945 -1321.7821 0 346300 -1321.7821 -1321.7821 0.017315432 0.044557652 -0.098270811 0.10565946 -1321.7821 0 346400 -1321.7821 -1321.7821 7.5029912e-05 0.00084144148 0.00084227578 -0.0014586275 -1321.7821 0 346500 -1321.7821 -1321.7821 -6.8167271e-07 -5.5523288e-07 -1.7632766e-06 2.7349137e-07 -1321.7821 0 346530 -1321.7821 -1321.7821 -8.6424534e-07 5.0380776e-07 -1.3760753e-06 -1.7204685e-06 -1321.7821 0 Loop time of 3.11392 on 1 procs for 855 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.76270721 -1321.78208127 -1321.78208127 Force two-norm initial, final = 6.25514 2.29884e-09 Force max component initial, final = 5.61508 1.74271e-09 Final line search alpha, max atom move = 1 1.74271e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2901 | 2.2901 | 2.2901 | 0.0 | 73.54 Neigh | 0.43009 | 0.43009 | 0.43009 | 0.0 | 13.81 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 3.47 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.04 Other | | 0.2843 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 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 = 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 : 346530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346530 -1321.9033 -1321.9033 -583.33394 1361.1682 -1322.1358 -1789.0342 -1321.9033 0 346600 -1321.9054 -1321.9054 -14.113262 -27.018306 -2.2721938 -13.049286 -1321.9054 0 346700 -1321.9055 -1321.9055 -2.4455981 -0.085548984 -0.092099307 -7.1591461 -1321.9055 0 346800 -1321.9055 -1321.9055 -0.81171959 3.3831518 -1.8547122 -3.9635984 -1321.9055 0 346900 -1321.9055 -1321.9055 -0.191796 1.5248158 -2.284673 0.18446915 -1321.9055 0 347000 -1321.9055 -1321.9055 -0.045680261 0.10075072 0.097269587 -0.33506109 -1321.9055 0 347100 -1321.9055 -1321.9055 0.012889428 0.043952932 -0.29036598 0.28508133 -1321.9055 0 347200 -1321.9055 -1321.9055 0.077428968 -0.1523247 0.047428704 0.3371829 -1321.9055 0 347300 -1321.9055 -1321.9055 -0.0028127358 -0.0030060538 0.0033373894 -0.0087695429 -1321.9055 0 347400 -1321.9055 -1321.9055 -0.00067087742 -0.0035734158 0.00064521784 0.00091556565 -1321.9055 0 347500 -1321.9055 -1321.9055 -2.4133637e-05 -2.5687687e-05 -2.8935139e-05 -1.7778085e-05 -1321.9055 0 347600 -1321.9055 -1321.9055 -2.8938933e-07 -1.5801372e-07 -2.484182e-07 -4.6173606e-07 -1321.9055 0 347604 -1321.9055 -1321.9055 -4.2276042e-07 2.4185169e-07 -8.5096742e-07 -6.5916553e-07 -1321.9055 0 Loop time of 1.85611 on 1 procs for 1074 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.90334527 -1321.90545416 -1321.90545416 Force two-norm initial, final = 2.69937 1.31992e-09 Force max component initial, final = 1.81168 8.6177e-10 Final line search alpha, max atom move = 1 8.6177e-10 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4413 | 1.4413 | 1.4413 | 0.0 | 77.65 Neigh | 0.17489 | 0.17489 | 0.17489 | 0.0 | 9.42 Comm | 0.070971 | 0.070971 | 0.070971 | 0.0 | 3.82 Output | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.04 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.06 Other | | 0.167 | | | 9.00 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: 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 = 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 : 347604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347604 -1321.679 -1321.679 1129.7824 1176.5906 -911.94987 3124.7063 -1321.679 0 347700 -1321.6845 -1321.6845 -18.954357 -6.5609733 -59.794051 9.491953 -1321.6845 0 347800 -1321.6845 -1321.6845 -33.989804 -32.645821 -10.789263 -58.534328 -1321.6845 0 347900 -1321.6845 -1321.6845 -0.25204219 0.14096336 -0.53258981 -0.36450012 -1321.6845 0 348000 -1321.6845 -1321.6845 0.20692592 -0.35799561 0.21607977 0.76269361 -1321.6845 0 348100 -1321.6845 -1321.6845 -0.010871997 0.0020079541 -0.034690198 6.6252117e-05 -1321.6845 0 348154 -1321.6845 -1321.6845 -0.0002400547 -0.00059021372 6.539569e-05 -0.00019534606 -1321.6845 0 Loop time of 1.68666 on 1 procs for 550 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 = -1321.67895696 -1321.68453917 -1321.68453917 Force two-norm initial, final = 3.63575 2.09819e-06 Force max component initial, final = 3.16406 5.97691e-07 Final line search alpha, max atom move = 1 5.97691e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2836 | 1.2836 | 1.2836 | 0.0 | 76.10 Neigh | 0.18023 | 0.18023 | 0.18023 | 0.0 | 10.69 Comm | 0.038935 | 0.038935 | 0.038935 | 0.0 | 2.31 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.04 Other | | 0.1831 | | | 10.86 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: 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 = 130 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 : 348154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348154 -1321.1114 -1321.1114 2793.9645 781.92679 -398.27984 7998.2465 -1321.1114 0 348200 -1321.1447 -1321.1447 38.024004 703.18442 -788.89992 199.7875 -1321.1447 0 348300 -1321.1463 -1321.1463 39.252487 34.266258 184.82707 -101.33587 -1321.1463 0 348400 -1321.1464 -1321.1464 2.8997567 -15.387688 42.78961 -18.702652 -1321.1464 0 348500 -1321.1464 -1321.1464 -2.6909501 -2.4811375 -4.5093829 -1.0823298 -1321.1464 0 348600 -1321.1464 -1321.1464 0.61380251 1.5162689 -0.11994105 0.44507974 -1321.1464 0 348653 -1321.1464 -1321.1464 -0.10148612 -0.17842921 0.010292113 -0.13632126 -1321.1464 0 Loop time of 1.64834 on 1 procs for 499 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 = -1321.11136077 -1321.14636271 -1321.14636271 Force two-norm initial, final = 8.52335 0.000283459 Force max component initial, final = 8.09989 0.000180757 Final line search alpha, max atom move = 1 0.000180757 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1014 | 1.1014 | 1.1014 | 0.0 | 66.82 Neigh | 0.33708 | 0.33708 | 0.33708 | 0.0 | 20.45 Comm | 0.056284 | 0.056284 | 0.056284 | 0.0 | 3.41 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.04 Other | | 0.1528 | | | 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: 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 = 192 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 : 348653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348653 -1320.3189 -1320.3189 4093.0609 366.51721 50.495514 11862.17 -1320.3189 0 348700 -1320.3892 -1320.3892 -79.028716 109.59303 -393.20691 46.527729 -1320.3892 0 348800 -1320.3914 -1320.3914 18.088831 -11.616603 45.694073 20.189024 -1320.3914 0 348900 -1320.3914 -1320.3914 -5.7454931 -6.9659705 1.9762222 -12.246731 -1320.3914 0 349000 -1320.3914 -1320.3914 -0.11936188 -3.0712731 1.2075022 1.5056852 -1320.3914 0 349100 -1320.3914 -1320.3914 0.42707355 1.344038 2.3283188 -2.3911362 -1320.3914 0 349200 -1320.3914 -1320.3914 -0.056001725 -0.27790155 -0.070037956 0.17993434 -1320.3914 0 349300 -1320.3914 -1320.3914 -0.00059549204 2.142711e-05 0.0016327451 -0.0034406483 -1320.3914 0 349400 -1320.3914 -1320.3914 -7.1593102e-05 -0.00090760674 0.00019458033 0.0004982471 -1320.3914 0 349479 -1320.3914 -1320.3914 -8.6190291e-07 -1.0550499e-06 -2.3604515e-06 8.2979268e-07 -1320.3914 0 Loop time of 2.21165 on 1 procs for 826 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 = -1320.31892579 -1320.39144718 -1320.39144718 Force two-norm initial, final = 12.5643 3.84136e-09 Force max component initial, final = 12.0163 2.39204e-09 Final line search alpha, max atom move = 1 2.39204e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6811 | 1.6811 | 1.6811 | 0.0 | 76.01 Neigh | 0.22754 | 0.22754 | 0.22754 | 0.0 | 10.29 Comm | 0.081875 | 0.081875 | 0.081875 | 0.0 | 3.70 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.05 Other | | 0.2199 | | | 9.94 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 = 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 : 349479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349479 -1319.4432 -1319.4432 4615.024 -225.2391 308.20755 13762.103 -1319.4432 0 349500 -1319.5277 -1319.5277 -3158.0709 -850.31404 -6685.64 -1938.2588 -1319.5277 0 349600 -1319.538 -1319.538 14.129218 15.000219 27.742774 -0.35534065 -1319.538 0 349700 -1319.5385 -1319.5385 10.483019 30.939551 -14.856597 15.366104 -1319.5385 0 349800 -1319.5385 -1319.5385 2.0553516 -10.135276 2.2991159 14.002215 -1319.5385 0 349900 -1319.5385 -1319.5385 0.68808364 -0.088782594 1.3052948 0.84773874 -1319.5385 0 350000 -1319.5385 -1319.5385 0.040129674 -0.79488789 1.7642761 -0.84899916 -1319.5385 0 350100 -1319.5385 -1319.5385 0.076500266 -0.21859469 0.40691264 0.041182846 -1319.5385 0 350200 -1319.5385 -1319.5385 0.78096005 0.58191941 0.78862392 0.97233682 -1319.5385 0 350300 -1319.5385 -1319.5385 0.001770903 -0.0068700356 0.020419661 -0.0082369166 -1319.5385 0 350400 -1319.5385 -1319.5385 0.040818685 0.056182471 0.051237961 0.015035622 -1319.5385 0 350500 -1319.5385 -1319.5385 0.028018749 0.010365499 -0.020236324 0.093927071 -1319.5385 0 350589 -1319.5385 -1319.5385 0.0056561858 0.006889034 0.0053787695 0.0047007539 -1319.5385 0 Loop time of 2.72673 on 1 procs for 1110 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.44319176 -1319.53849044 -1319.53849044 Force two-norm initial, final = 14.5795 1.31918e-05 Force max component initial, final = 13.9467 6.98567e-06 Final line search alpha, max atom move = 1 6.98567e-06 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8888 | 1.8888 | 1.8888 | 0.0 | 69.27 Neigh | 0.48841 | 0.48841 | 0.48841 | 0.0 | 17.91 Comm | 0.11237 | 0.11237 | 0.11237 | 0.0 | 4.12 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.001467 | 0.001467 | 0.001467 | 0.0 | 0.05 Other | | 0.2354 | | | 8.63 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 = 235 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 : 350589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350589 -1318.5812 -1318.5812 4762.1478 -479.26159 456.77186 14308.933 -1318.5812 0 350600 -1318.6621 -1318.6621 -705.53364 -248.18475 -908.93543 -959.48075 -1318.6621 0 350700 -1318.6804 -1318.6804 -54.483152 -73.743907 -68.089706 -21.615843 -1318.6804 0 350800 -1318.681 -1318.681 -49.610827 -86.727188 -64.412671 2.3073798 -1318.681 0 350900 -1318.681 -1318.681 7.7325082 8.057141 6.6045995 8.5357842 -1318.681 0 351000 -1318.681 -1318.681 0.35516676 0.75793133 0.084428877 0.22314007 -1318.681 0 351100 -1318.681 -1318.681 0.053357819 1.1428531 -0.75316601 -0.22961358 -1318.681 0 351200 -1318.681 -1318.681 0.076156277 0.092694749 0.050763617 0.085010465 -1318.681 0 351300 -1318.681 -1318.681 -0.00010283369 -0.00012495195 0.00016668465 -0.00035023377 -1318.681 0 351400 -1318.681 -1318.681 -1.6118972e-05 -1.3398716e-05 -1.7666987e-05 -1.7291214e-05 -1318.681 0 351454 -1318.681 -1318.681 -9.2320988e-08 -5.6183808e-08 -1.0306243e-07 -1.1771673e-07 -1318.681 0 Loop time of 2.71336 on 1 procs for 865 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.58124005 -1318.6810131 -1318.6810131 Force two-norm initial, final = 15.1536 2.47598e-10 Force max component initial, final = 14.5078 1.19346e-10 Final line search alpha, max atom move = 1 1.19346e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8491 | 1.8491 | 1.8491 | 0.0 | 68.15 Neigh | 0.46671 | 0.46671 | 0.46671 | 0.0 | 17.20 Comm | 0.13058 | 0.13058 | 0.13058 | 0.0 | 4.81 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.04 Other | | 0.2657 | | | 9.79 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: 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 = 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 : 351454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351454 -1317.7878 -1317.7878 4494.7381 -705.79397 503.20515 13686.803 -1317.7878 0 351500 -1317.8745 -1317.8745 -17.329924 246.93656 -209.37195 -89.554382 -1317.8745 0 351600 -1317.8779 -1317.8779 21.865792 35.439102 15.513591 14.644685 -1317.8779 0 351700 -1317.878 -1317.878 -17.300196 -18.264171 -8.9106731 -24.725744 -1317.878 0 351800 -1317.878 -1317.878 -1.2517784 -0.3847861 -3.1192013 -0.25134788 -1317.878 0 351900 -1317.878 -1317.878 -0.23300075 0.048360509 -0.19805685 -0.54930592 -1317.878 0 352000 -1317.878 -1317.878 -0.03511695 -0.24595335 0.028500452 0.11210205 -1317.878 0 352100 -1317.878 -1317.878 -0.0026074955 0.0076513244 -0.0038188186 -0.011654992 -1317.878 0 352142 -1317.878 -1317.878 -0.042423924 -0.050418754 -0.029390005 -0.047463013 -1317.878 0 Loop time of 1.60016 on 1 procs for 688 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.78782022 -1317.87796743 -1317.87796743 Force two-norm initial, final = 14.4979 7.8811e-05 Force max component initial, final = 13.884 5.11756e-05 Final line search alpha, max atom move = 1 5.11756e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1653 | 1.1653 | 1.1653 | 0.0 | 72.82 Neigh | 0.20711 | 0.20711 | 0.20711 | 0.0 | 12.94 Comm | 0.05071 | 0.05071 | 0.05071 | 0.0 | 3.17 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.05 Other | | 0.176 | | | 11.00 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: 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 = 194 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 : 352142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352142 -1317.0894 -1317.0894 4030.1868 -824.68838 457.34916 12457.9 -1317.0894 0 352200 -1317.1612 -1317.1612 -62.256753 143.98787 -119.7462 -211.01193 -1317.1612 0 352300 -1317.1634 -1317.1634 -30.657572 16.522962 -11.333169 -97.162508 -1317.1634 0 352400 -1317.1634 -1317.1634 -13.779405 -20.236263 -1.5212713 -19.580679 -1317.1634 0 352500 -1317.1634 -1317.1634 2.3526446 2.5433481 4.8388764 -0.32429075 -1317.1634 0 352600 -1317.1634 -1317.1634 0.61339341 -0.26336648 0.83292922 1.2706175 -1317.1634 0 352700 -1317.1634 -1317.1634 0.18089503 0.59788332 0.095358487 -0.15055673 -1317.1634 0 352800 -1317.1634 -1317.1634 0.040016109 0.17463973 -0.22009272 0.16550131 -1317.1634 0 352900 -1317.1634 -1317.1634 0.01079352 0.012239659 0.019669925 0.00047097502 -1317.1634 0 353000 -1317.1634 -1317.1634 0.00012402662 -0.00068157182 0.00034831315 0.00070533853 -1317.1634 0 353100 -1317.1634 -1317.1634 -0.00016438122 -0.00013076379 -0.00023274131 -0.00012963858 -1317.1634 0 353200 -1317.1634 -1317.1634 -2.403191e-07 -3.5726899e-07 -6.0103486e-07 2.3734656e-07 -1317.1634 0 353251 -1317.1634 -1317.1634 9.2637736e-06 8.9277115e-06 7.3225203e-06 1.1541089e-05 -1317.1634 0 Loop time of 2.91554 on 1 procs for 1109 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 = -1317.08941395 -1317.16338655 -1317.16338655 Force two-norm initial, final = 13.1943 1.66043e-08 Force max component initial, final = 12.6437 1.17129e-08 Final line search alpha, max atom move = 1 1.17129e-08 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0507 | 2.0507 | 2.0507 | 0.0 | 70.34 Neigh | 0.49645 | 0.49645 | 0.49645 | 0.0 | 17.03 Comm | 0.11406 | 0.11406 | 0.11406 | 0.0 | 3.91 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.001343 | 0.001343 | 0.001343 | 0.0 | 0.05 Other | | 0.2528 | | | 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: 59625 ave 59625 max 59625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59625 Ave neighs/atom = 514.009 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 : 353251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353251 -1316.4961 -1316.4961 3446.6791 -808.4329 415.58434 10732.886 -1316.4961 0 353300 -1316.5501 -1316.5501 -125.06615 -470.28427 98.076172 -2.9903666 -1316.5501 0 353400 -1316.5515 -1316.5515 15.864904 -14.446654 47.273452 14.767914 -1316.5515 0 353500 -1316.5516 -1316.5516 -2.3101823 -2.6699283 -4.0096422 -0.25097644 -1316.5516 0 353600 -1316.5516 -1316.5516 9.5551014 12.125654 13.412743 3.1269077 -1316.5516 0 353700 -1316.5516 -1316.5516 0.97339727 1.7328643 1.7674203 -0.58009279 -1316.5516 0 353800 -1316.5516 -1316.5516 -0.18386315 1.7307585 -1.0273916 -1.2549563 -1316.5516 0 353900 -1316.5516 -1316.5516 0.10104324 -0.33458008 0.53652358 0.10118621 -1316.5516 0 354000 -1316.5516 -1316.5516 -0.096801542 -0.21895984 -0.111468 0.040023215 -1316.5516 0 354100 -1316.5516 -1316.5516 -0.019183449 -0.020830252 -0.030715969 -0.0060041261 -1316.5516 0 354200 -1316.5516 -1316.5516 -0.0087261183 -0.03252822 0.015987578 -0.0096377122 -1316.5516 0 354300 -1316.5516 -1316.5516 -0.040213903 -0.00059317018 -0.063027315 -0.057021224 -1316.5516 0 354376 -1316.5516 -1316.5516 0.00028704775 -0.00018334725 0.00061896605 0.00042552446 -1316.5516 0 Loop time of 2.41693 on 1 procs for 1125 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.49606727 -1316.5515697 -1316.5515697 Force two-norm initial, final = 11.3745 1.08297e-06 Force max component initial, final = 10.898 6.28719e-07 Final line search alpha, max atom move = 1 6.28719e-07 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9541 | 1.9541 | 1.9541 | 0.0 | 80.85 Neigh | 0.17262 | 0.17262 | 0.17262 | 0.0 | 7.14 Comm | 0.086012 | 0.086012 | 0.086012 | 0.0 | 3.56 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.01 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.05 Other | | 0.2026 | | | 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: 59617 ave 59617 max 59617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59617 Ave neighs/atom = 513.94 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 : 354376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354376 -1316.0067 -1316.0067 2825.571 -802.47367 384.63427 8894.5523 -1316.0067 0 354400 -1316.0413 -1316.0413 68.161343 -114.22612 247.51563 71.194529 -1316.0413 0 354500 -1316.0453 -1316.0453 -8.8958713 38.433422 5.8566845 -70.97772 -1316.0453 0 354600 -1316.0454 -1316.0454 -1.7743867 -1.4766557 -1.5575189 -2.2889855 -1316.0454 0 354700 -1316.0454 -1316.0454 -1.288109 -0.73100931 -9.9032766 6.769959 -1316.0454 0 354800 -1316.0454 -1316.0454 -0.089462297 -0.4225384 0.10144282 0.052708686 -1316.0454 0 354900 -1316.0454 -1316.0454 0.33074916 0.71274856 0.54666006 -0.26716114 -1316.0454 0 355000 -1316.0454 -1316.0454 0.148205 0.18331533 0.31076154 -0.049461889 -1316.0454 0 355100 -1316.0454 -1316.0454 0.0085334158 -0.0015051814 -0.00022258646 0.027328015 -1316.0454 0 355200 -1316.0454 -1316.0454 4.7453815e-06 2.8291119e-05 1.5392326e-05 -2.9447301e-05 -1316.0454 0 355300 -1316.0454 -1316.0454 4.3417542e-08 2.7961143e-08 -5.3953177e-08 1.5624466e-07 -1316.0454 0 355343 -1316.0454 -1316.0454 2.0345698e-07 2.4038742e-07 1.3800641e-07 2.319771e-07 -1316.0454 0 Loop time of 2.04455 on 1 procs for 967 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.00669924 -1316.04537836 -1316.04537836 Force two-norm initial, final = 9.43827 5.56087e-10 Force max component initial, final = 9.0351 2.44281e-10 Final line search alpha, max atom move = 1 2.44281e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5202 | 1.5202 | 1.5202 | 0.0 | 74.35 Neigh | 0.26564 | 0.26564 | 0.26564 | 0.0 | 12.99 Comm | 0.078264 | 0.078264 | 0.078264 | 0.0 | 3.83 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.05 Other | | 0.1791 | | | 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: 59555 ave 59555 max 59555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59555 Ave neighs/atom = 513.405 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 : 355343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355343 -1315.6193 -1315.6193 2247.9938 -653.061 291.88278 7105.1595 -1315.6193 0 355400 -1315.643 -1315.643 88.823125 260.93579 -60.690508 66.22409 -1315.643 0 355500 -1315.6439 -1315.6439 143.88452 243.05877 118.22832 70.366456 -1315.6439 0 355600 -1315.6441 -1315.6441 0.67576288 3.4004256 -0.22965691 -1.14348 -1315.6441 0 355700 -1315.6441 -1315.6441 1.0480146 0.11053961 4.0024533 -0.96894905 -1315.6441 0 355800 -1315.6441 -1315.6441 2.4160546 2.8282048 -0.37574222 4.7957013 -1315.6441 0 355900 -1315.6441 -1315.6441 -0.10462628 -0.031912615 -0.4000707 0.11810448 -1315.6441 0 356000 -1315.6441 -1315.6441 0.1802152 0.30428836 0.0060560368 0.2303012 -1315.6441 0 356100 -1315.6441 -1315.6441 -0.012516493 -0.047092604 -0.014311088 0.023854214 -1315.6441 0 356168 -1315.6441 -1315.6441 -7.8941269e-05 -0.00023410239 0.00019048224 -0.00019320366 -1315.6441 0 Loop time of 1.67092 on 1 procs for 825 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 = -1315.61934245 -1315.64413259 -1315.64413259 Force two-norm initial, final = 7.5352 4.48796e-07 Force max component initial, final = 7.21993 2.37958e-07 Final line search alpha, max atom move = 1 2.37958e-07 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1976 | 1.1976 | 1.1976 | 0.0 | 71.67 Neigh | 0.22043 | 0.22043 | 0.22043 | 0.0 | 13.19 Comm | 0.089387 | 0.089387 | 0.089387 | 0.0 | 5.35 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.06 Other | | 0.1623 | | | 9.71 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: 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 = 184 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 : 356168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356168 -1315.3315 -1315.3315 1674.3202 -525.71898 261.68773 5286.9919 -1315.3315 0 356200 -1315.3444 -1315.3444 -925.3262 167.68904 -839.80988 -2103.8578 -1315.3444 0 356300 -1315.3454 -1315.3454 -18.081166 -93.734629 27.673561 11.817571 -1315.3454 0 356400 -1315.3454 -1315.3454 1.7145466 -12.309692 9.9478211 7.5055107 -1315.3454 0 356500 -1315.3454 -1315.3454 4.6929195 6.3869919 7.8995176 -0.20775098 -1315.3454 0 356600 -1315.3454 -1315.3454 -0.24759069 -0.031230092 -0.36618982 -0.34535217 -1315.3454 0 356700 -1315.3454 -1315.3454 0.056320449 -0.034918678 0.14580023 0.058079796 -1315.3454 0 356800 -1315.3454 -1315.3454 -0.0032643988 -0.0039417474 -0.04533209 0.039480642 -1315.3454 0 356900 -1315.3454 -1315.3454 0.0015926929 0.0025766929 0.00012993221 0.0020714535 -1315.3454 0 357000 -1315.3454 -1315.3454 1.100072e-05 1.3606286e-05 4.0362004e-05 -2.0966129e-05 -1315.3454 0 357100 -1315.3454 -1315.3454 -7.7161168e-08 -4.9969015e-08 7.9858026e-08 -2.6137252e-07 -1315.3454 0 357133 -1315.3454 -1315.3454 -5.835216e-11 -1.6492445e-09 -1.6800453e-08 1.8274641e-08 -1315.3454 0 Loop time of 2.84476 on 1 procs for 965 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.33150809 -1315.34542011 -1315.34542011 Force two-norm initial, final = 5.61141 3.47876e-11 Force max component initial, final = 5.37391 1.85751e-11 Final line search alpha, max atom move = 1 1.85751e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.07 | 2.07 | 2.07 | 0.0 | 72.76 Neigh | 0.31639 | 0.31639 | 0.31639 | 0.0 | 11.12 Comm | 0.15576 | 0.15576 | 0.15576 | 0.0 | 5.48 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.05 Other | | 0.301 | | | 10.58 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: 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 = 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 : 357133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357133 -1315.1402 -1315.1402 1078.7172 -396.52057 131.17699 3501.4951 -1315.1402 0 357200 -1315.1463 -1315.1463 -47.418879 -22.145011 -232.46612 112.3545 -1315.1463 0 357300 -1315.1464 -1315.1464 2.3742011 -3.2467651 1.6399834 8.7293849 -1315.1464 0 357400 -1315.1464 -1315.1464 -1.1602199 -0.02743219 -1.3520967 -2.1011309 -1315.1464 0 357500 -1315.1464 -1315.1464 0.025059689 -0.084140772 0.050054008 0.10926583 -1315.1464 0 357600 -1315.1464 -1315.1464 -0.10026822 -0.14185792 -0.055195447 -0.10375129 -1315.1464 0 357700 -1315.1464 -1315.1464 0.002404678 -0.020202312 0.043377651 -0.015961305 -1315.1464 0 357800 -1315.1464 -1315.1464 0.00066741269 0.0016809715 -0.0024908354 0.002812102 -1315.1464 0 357900 -1315.1464 -1315.1464 0.0012957348 0.0011720227 0.0012605484 0.0014546334 -1315.1464 0 357940 -1315.1464 -1315.1464 6.4191536e-08 2.7085373e-07 6.5671909e-08 -1.4395103e-07 -1315.1464 0 Loop time of 2.18827 on 1 procs for 807 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.14024088 -1315.14643505 -1315.14643505 Force two-norm initial, final = 3.71899 6.38933e-10 Force max component initial, final = 3.55983 2.7541e-10 Final line search alpha, max atom move = 1 2.7541e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5851 | 1.5851 | 1.5851 | 0.0 | 72.44 Neigh | 0.33487 | 0.33487 | 0.33487 | 0.0 | 15.30 Comm | 0.10079 | 0.10079 | 0.10079 | 0.0 | 4.61 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.05 Other | | 0.1662 | | | 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: 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 = 174 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 : 357940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357940 -1315.0433 -1315.0433 608.77683 -106.42445 95.20422 1837.5507 -1315.0433 0 358000 -1315.0449 -1315.0449 -17.431601 -13.48111 -12.53526 -26.278433 -1315.0449 0 358100 -1315.0449 -1315.0449 -1.2190762 1.3023803 0.3256666 -5.2852755 -1315.0449 0 358200 -1315.0449 -1315.0449 -0.31523565 -0.70172795 0.025024536 -0.26900353 -1315.0449 0 358300 -1315.0449 -1315.0449 -0.0010696663 -0.0032647682 0.0014589491 -0.0014031799 -1315.0449 0 358353 -1315.0449 -1315.0449 -0.00043583719 0.028151186 -0.037191315 0.0077326174 -1315.0449 0 Loop time of 1.66026 on 1 procs for 413 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.04326586 -1315.04493312 -1315.04493312 Force two-norm initial, final = 1.94035 4.95172e-05 Force max component initial, final = 1.86843 3.78191e-05 Final line search alpha, max atom move = 1 3.78191e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1819 | 1.1819 | 1.1819 | 0.0 | 71.19 Neigh | 0.29248 | 0.29248 | 0.29248 | 0.0 | 17.62 Comm | 0.065658 | 0.065658 | 0.065658 | 0.0 | 3.95 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.03 Other | | 0.1196 | | | 7.20 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 = 115 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358353 -1315.0399 -1315.0399 8.0974308 -20.606122 -4.0871175 48.985531 -1315.0399 0 358400 -1315.0399 -1315.0399 -0.10774816 1.3010636 -0.31930586 -1.3050022 -1315.0399 0 358500 -1315.0399 -1315.0399 0.25339223 1.2150322 -0.41996159 -0.034893899 -1315.0399 0 358600 -1315.0399 -1315.0399 -0.14871294 -0.22346297 -0.25020382 0.027527952 -1315.0399 0 358700 -1315.0399 -1315.0399 -0.066830109 -0.009429026 -0.12657118 -0.06449012 -1315.0399 0 358800 -1315.0399 -1315.0399 0.014704341 0.032462742 0.043616167 -0.031965887 -1315.0399 0 358900 -1315.0399 -1315.0399 0.00046113203 0.0023168056 -0.0011200117 0.00018660213 -1315.0399 0 359000 -1315.0399 -1315.0399 0.00013116344 -7.4158067e-05 -0.0002854035 0.00075305188 -1315.0399 0 359100 -1315.0399 -1315.0399 -3.7257186e-07 1.1633565e-05 2.9481487e-06 -1.5699429e-05 -1315.0399 0 359191 -1315.0399 -1315.0399 6.242049e-08 5.3044617e-08 1.1728836e-08 1.2248802e-07 -1315.0399 0 Loop time of 1.7444 on 1 procs for 838 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.03993326 -1315.03993679 -1315.03993679 Force two-norm initial, final = 0.0601722 1.56851e-10 Force max component initial, final = 0.0498127 1.24556e-10 Final line search alpha, max atom move = 1 1.24556e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4474 | 1.4474 | 1.4474 | 0.0 | 82.97 Neigh | 0.025519 | 0.025519 | 0.025519 | 0.0 | 1.46 Comm | 0.068473 | 0.068473 | 0.068473 | 0.0 | 3.93 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.06 Other | | 0.2017 | | | 11.56 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: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 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 : 359191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359191 -1315.13 -1315.13 -452.06672 198.85427 -40.777943 -1514.2765 -1315.13 0 359200 -1315.1309 -1315.1309 229.53336 88.185873 371.64296 228.77124 -1315.1309 0 359300 -1315.1313 -1315.1313 12.685559 -8.8446735 22.807672 24.093679 -1315.1313 0 359400 -1315.1313 -1315.1313 -0.032018496 -3.5594364 0.23104388 3.2323371 -1315.1313 0 359500 -1315.1313 -1315.1313 1.5753063 2.3088589 1.4963157 0.92074433 -1315.1313 0 359600 -1315.1313 -1315.1313 -0.6444691 -1.4692716 0.5006289 -0.96476464 -1315.1313 0 359700 -1315.1313 -1315.1313 -0.026840346 0.055528444 -0.075064711 -0.06098477 -1315.1313 0 359712 -1315.1313 -1315.1313 -0.033857247 0.072207688 -0.11531193 -0.058467497 -1315.1313 0 Loop time of 0.975713 on 1 procs for 521 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 = -1315.13002602 -1315.13126514 -1315.13126514 Force two-norm initial, final = 1.61222 0.000151337 Force max component initial, final = 1.53985 0.000117253 Final line search alpha, max atom move = 1 0.000117253 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71059 | 0.71059 | 0.71059 | 0.0 | 72.83 Neigh | 0.13276 | 0.13276 | 0.13276 | 0.0 | 13.61 Comm | 0.03807 | 0.03807 | 0.03807 | 0.0 | 3.90 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.07 Other | | 0.09346 | | | 9.58 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: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 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 : 359712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359712 -1315.3143 -1315.3143 -964.12292 352.86787 -114.74842 -3130.4882 -1315.3143 0 359800 -1315.3195 -1315.3195 33.308453 167.29357 126.44881 -193.81702 -1315.3195 0 359900 -1315.3196 -1315.3196 -6.727113 7.7177205 -7.0910355 -20.808024 -1315.3196 0 360000 -1315.3196 -1315.3196 -1.2789697 5.0519609 2.1823987 -11.071269 -1315.3196 0 360100 -1315.3196 -1315.3196 0.076288296 1.6392239 -0.094199624 -1.3161594 -1315.3196 0 360200 -1315.3196 -1315.3196 -0.23238103 -0.04902005 -0.4425649 -0.20555814 -1315.3196 0 360300 -1315.3196 -1315.3196 0.0028768124 0.034456885 -0.014723423 -0.011103025 -1315.3196 0 360392 -1315.3196 -1315.3196 0.00035830601 0.00078392242 0.00052394526 -0.00023294964 -1315.3196 0 Loop time of 1.66157 on 1 procs for 680 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 = -1315.31429504 -1315.31960742 -1315.31960742 Force two-norm initial, final = 3.3241 1.14834e-06 Force max component initial, final = 3.18316 7.96993e-07 Final line search alpha, max atom move = 1 7.96993e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2276 | 1.2276 | 1.2276 | 0.0 | 73.88 Neigh | 0.24176 | 0.24176 | 0.24176 | 0.0 | 14.55 Comm | 0.063137 | 0.063137 | 0.063137 | 0.0 | 3.80 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.05 Other | | 0.1281 | | | 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: 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 = 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 : 360392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360392 -1315.5948 -1315.5948 -1478.7238 443.03894 -190.4401 -4688.7701 -1315.5948 0 360400 -1315.6031 -1315.6031 -184.50577 -264.85432 140.4991 -429.16209 -1315.6031 0 360500 -1315.6069 -1315.6069 27.702187 -18.51708 90.935747 10.687893 -1315.6069 0 360600 -1315.607 -1315.607 -2.1237934 17.522822 -2.9709595 -20.923243 -1315.607 0 360700 -1315.607 -1315.607 -3.4643933 -1.2827429 -5.4508009 -3.6596361 -1315.607 0 360800 -1315.607 -1315.607 -0.68984876 -1.6474994 0.27341727 -0.69546419 -1315.607 0 360900 -1315.607 -1315.607 -0.19165975 -0.090544684 -0.27664735 -0.20778721 -1315.607 0 361000 -1315.607 -1315.607 0.00028066703 -0.016647214 -0.00087203986 0.018361255 -1315.607 0 361100 -1315.607 -1315.607 -0.00013798058 0.0026270554 0.0041769234 -0.0072179205 -1315.607 0 361200 -1315.607 -1315.607 -2.5690041e-07 -2.1229011e-07 2.4062545e-07 -7.9903655e-07 -1315.607 0 361221 -1315.607 -1315.607 8.6918892e-08 3.9472382e-07 -3.1864155e-07 1.846744e-07 -1315.607 0 Loop time of 2.61376 on 1 procs for 829 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.59481082 -1315.60697635 -1315.60697635 Force two-norm initial, final = 4.9715 5.69423e-10 Force max component initial, final = 4.76701 4.0122e-10 Final line search alpha, max atom move = 1 4.0122e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.845 | 1.845 | 1.845 | 0.0 | 70.59 Neigh | 0.40896 | 0.40896 | 0.40896 | 0.0 | 15.65 Comm | 0.10191 | 0.10191 | 0.10191 | 0.0 | 3.90 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.04 Other | | 0.2565 | | | 9.81 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: 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 = 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 : 361221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361221 -1315.9744 -1315.9744 -1975.9505 529.3794 -254.32212 -6202.9088 -1315.9744 0 361300 -1315.9957 -1315.9957 390.61957 499.84944 91.669879 580.33939 -1315.9957 0 361400 -1315.9962 -1315.9962 106.43256 131.81167 118.90613 68.57986 -1315.9962 0 361500 -1315.9962 -1315.9962 0.41202096 -0.84560771 -13.750556 15.832226 -1315.9962 0 361600 -1315.9962 -1315.9962 1.0178968 0.12116133 1.4275755 1.5049536 -1315.9962 0 361670 -1315.9962 -1315.9962 0.018711332 -0.096663247 0.067015318 0.085781926 -1315.9962 0 Loop time of 1.63725 on 1 procs for 449 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 = -1315.97442523 -1315.99617059 -1315.99617059 Force two-norm initial, final = 6.57319 0.000209385 Force max component initial, final = 6.30511 9.82262e-05 Final line search alpha, max atom move = 1 9.82262e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0247 | 1.0247 | 1.0247 | 0.0 | 62.59 Neigh | 0.40312 | 0.40312 | 0.40312 | 0.0 | 24.62 Comm | 0.05822 | 0.05822 | 0.05822 | 0.0 | 3.56 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0094724 | 0.0094724 | 0.0094724 | 0.0 | 0.58 Other | | 0.1416 | | | 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: 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 = 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 : 361670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361670 -1316.4559 -1316.4559 -2452.8642 631.42795 -331.88991 -7658.1307 -1316.4559 0 361700 -1316.4872 -1316.4872 -350.77662 -488.46719 -11.240409 -552.62225 -1316.4872 0 361800 -1316.4897 -1316.4897 61.211753 152.99835 -29.32103 59.957937 -1316.4897 0 361900 -1316.4897 -1316.4897 12.064306 26.707451 -3.030612 12.516079 -1316.4897 0 362000 -1316.4898 -1316.4898 -0.78624629 -1.846456 0.081769422 -0.59405234 -1316.4898 0 362100 -1316.4898 -1316.4898 0.28036169 0.30017466 0.62571814 -0.084807735 -1316.4898 0 362200 -1316.4898 -1316.4898 0.36937407 1.5321023 0.32994933 -0.75392946 -1316.4898 0 362300 -1316.4898 -1316.4898 -0.055782311 0.035398585 -0.061835201 -0.14091032 -1316.4898 0 362400 -1316.4898 -1316.4898 0.00025439165 -9.7541948e-05 -5.6631477e-05 0.00091734839 -1316.4898 0 362500 -1316.4898 -1316.4898 -1.1401274e-07 2.0728741e-06 1.6184836e-07 -2.5767607e-06 -1316.4898 0 362600 -1316.4898 -1316.4898 -2.5237336e-07 -3.1353345e-07 -4.0048529e-07 -4.3101345e-08 -1316.4898 0 362621 -1316.4898 -1316.4898 6.1324136e-08 8.9259837e-08 1.0100639e-07 -6.2938224e-09 -1316.4898 0 Loop time of 2.22416 on 1 procs for 951 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.45587474 -1316.48975312 -1316.48975312 Force two-norm initial, final = 8.11605 1.69469e-10 Force max component initial, final = 7.78216 1.02611e-10 Final line search alpha, max atom move = 1 1.02611e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7139 | 1.7139 | 1.7139 | 0.0 | 77.06 Neigh | 0.19956 | 0.19956 | 0.19956 | 0.0 | 8.97 Comm | 0.099428 | 0.099428 | 0.099428 | 0.0 | 4.47 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.06 Other | | 0.2098 | | | 9.43 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: 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 = 173 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 : 362621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362621 -1317.0408 -1317.0408 -2953.9616 632.89 -411.80457 -9082.9702 -1317.0408 0 362700 -1317.0882 -1317.0882 210.12199 539.88172 -10.672639 101.1569 -1317.0882 0 362800 -1317.0891 -1317.0891 -31.901172 -62.081149 -20.998632 -12.623737 -1317.0891 0 362900 -1317.0892 -1317.0892 8.9094325 13.003208 5.2122871 8.5128026 -1317.0892 0 363000 -1317.0892 -1317.0892 0.47742787 -0.41385507 0.85369967 0.99243902 -1317.0892 0 363100 -1317.0892 -1317.0892 -0.134801 -0.1536131 0.16438787 -0.41517778 -1317.0892 0 363200 -1317.0892 -1317.0892 -0.39211842 -0.24524478 -0.15298188 -0.77812861 -1317.0892 0 363300 -1317.0892 -1317.0892 -0.014443433 -0.0052633349 -0.016419259 -0.021647706 -1317.0892 0 363400 -1317.0892 -1317.0892 1.9543639e-05 1.9955483e-05 1.9525007e-05 1.9150427e-05 -1317.0892 0 363500 -1317.0892 -1317.0892 -5.7645286e-09 -8.3680687e-07 3.3998114e-07 4.7953214e-07 -1317.0892 0 363554 -1317.0892 -1317.0892 -2.8582367e-09 8.1720503e-09 -1.6813994e-09 -1.5065361e-08 -1317.0892 0 Loop time of 1.98167 on 1 procs for 933 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 = -1317.04077602 -1317.08916088 -1317.08916088 Force two-norm initial, final = 9.61705 2.45815e-11 Force max component initial, final = 9.22692 1.53042e-11 Final line search alpha, max atom move = 1 1.53042e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4602 | 1.4602 | 1.4602 | 0.0 | 73.68 Neigh | 0.2475 | 0.2475 | 0.2475 | 0.0 | 12.49 Comm | 0.080045 | 0.080045 | 0.080045 | 0.0 | 4.04 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.05 Other | | 0.1926 | | | 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: 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 = 236 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 : 363554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363554 -1317.728 -1317.728 -3315.0967 697.2679 -392.77774 -10249.78 -1317.728 0 363600 -1317.7876 -1317.7876 246.65519 277.1164 506.2715 -43.422329 -1317.7876 0 363700 -1317.7915 -1317.7915 5.2044565 4.3235067 15.136178 -3.8463155 -1317.7915 0 363800 -1317.7916 -1317.7916 -2.5486038 -0.46028916 3.9689355 -11.154458 -1317.7916 0 363900 -1317.7916 -1317.7916 -8.2875229 14.688547 -23.494355 -16.056761 -1317.7916 0 364000 -1317.7916 -1317.7916 -3.1124897 -0.96679261 -6.3019556 -2.0687208 -1317.7916 0 364100 -1317.7916 -1317.7916 0.19709013 0.26597938 -0.049193481 0.37448448 -1317.7916 0 364200 -1317.7916 -1317.7916 0.00061487323 -0.00266698 -0.003909619 0.0084212186 -1317.7916 0 364300 -1317.7916 -1317.7916 9.1291096e-06 9.2272816e-06 9.2006976e-06 8.9593497e-06 -1317.7916 0 364316 -1317.7916 -1317.7916 -9.9030694e-08 1.642685e-07 1.6626519e-07 -6.2762576e-07 -1317.7916 0 Loop time of 2.67071 on 1 procs for 762 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.72795829 -1317.79158472 -1317.79158472 Force two-norm initial, final = 10.8563 1.2138e-09 Force max component initial, final = 10.408 6.37327e-10 Final line search alpha, max atom move = 1 6.37327e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9121 | 1.9121 | 1.9121 | 0.0 | 71.59 Neigh | 0.32424 | 0.32424 | 0.32424 | 0.0 | 12.14 Comm | 0.12587 | 0.12587 | 0.12587 | 0.0 | 4.71 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.04 Other | | 0.3073 | | | 11.51 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: 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 = 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 : 364316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364316 -1318.5067 -1318.5067 -3698.2371 583.55619 -413.52767 -11264.74 -1318.5067 0 364400 -1318.5832 -1318.5832 171.57853 221.54916 229.59396 63.592484 -1318.5832 0 364500 -1318.5843 -1318.5843 -6.93381 -4.1383957 -9.3852111 -7.2778231 -1318.5843 0 364600 -1318.5843 -1318.5843 7.2159053 -30.349969 23.937751 28.059933 -1318.5843 0 364700 -1318.5844 -1318.5844 -20.79289 -31.237906 -30.269995 -0.87076834 -1318.5844 0 364800 -1318.5844 -1318.5844 -1.7796901 -2.0361236 -0.87313633 -2.4298104 -1318.5844 0 364900 -1318.5844 -1318.5844 0.65144657 -0.17551177 1.9623559 0.16749555 -1318.5844 0 365000 -1318.5844 -1318.5844 -0.077277428 -0.05704441 0.030553406 -0.20534128 -1318.5844 0 365059 -1318.5844 -1318.5844 -2.0044665e-06 -0.00019432645 0.00018284128 5.4717742e-06 -1318.5844 0 Loop time of 2.55974 on 1 procs for 743 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.50671719 -1318.58435728 -1318.58435728 Force two-norm initial, final = 11.9208 9.62173e-07 Force max component initial, final = 11.4334 2.32042e-07 Final line search alpha, max atom move = 1 2.32042e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7741 | 1.7741 | 1.7741 | 0.0 | 69.31 Neigh | 0.41192 | 0.41192 | 0.41192 | 0.0 | 16.09 Comm | 0.11329 | 0.11329 | 0.11329 | 0.0 | 4.43 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.013172 | 0.013172 | 0.013172 | 0.0 | 0.51 Other | | 0.2471 | | | 9.65 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: 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 = 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 : 365059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365059 -1319.3503 -1319.3503 -3890.9287 411.64507 -374.44971 -11709.982 -1319.3503 0 365100 -1319.4308 -1319.4308 -1123.807 -1994.0999 -176.89711 -1200.4239 -1319.4308 0 365200 -1319.4366 -1319.4366 108.59039 174.59599 60.561117 90.614052 -1319.4366 0 365300 -1319.4367 -1319.4367 -1.5747288 -3.2533633 -6.5075249 5.0367018 -1319.4367 0 365400 -1319.4367 -1319.4367 -3.3043765 -1.3658283 -4.0296618 -4.5176393 -1319.4367 0 365500 -1319.4367 -1319.4367 0.087650545 0.22354898 0.052288196 -0.01288554 -1319.4367 0 365553 -1319.4367 -1319.4367 -0.030821374 0.015229419 -0.00090216368 -0.10679138 -1319.4367 0 Loop time of 0.941595 on 1 procs for 494 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 = -1319.35030195 -1319.43667051 -1319.43667051 Force two-norm initial, final = 12.3937 0.000283713 Force max component initial, final = 11.8794 0.000108342 Final line search alpha, max atom move = 1 0.000108342 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62439 | 0.62439 | 0.62439 | 0.0 | 66.31 Neigh | 0.19753 | 0.19753 | 0.19753 | 0.0 | 20.98 Comm | 0.038396 | 0.038396 | 0.038396 | 0.0 | 4.08 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.06 Other | | 0.08061 | | | 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: 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 = 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 : 365553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365553 -1320.2076 -1320.2076 -3902.4025 121.24272 -290.29572 -11538.155 -1320.2076 0 365600 -1320.2886 -1320.2886 41.26804 -333.06168 -632.78871 1089.6545 -1320.2886 0 365700 -1320.2923 -1320.2923 -175.95918 -230.0078 -118.66233 -179.20741 -1320.2923 0 365800 -1320.2923 -1320.2923 -9.4973694 -21.757732 12.971241 -19.705617 -1320.2923 0 365900 -1320.2923 -1320.2923 1.8223019 7.5829936 7.3828442 -9.4989321 -1320.2923 0 366000 -1320.2923 -1320.2923 -1.69429 -0.89955529 -2.4186319 -1.7646829 -1320.2923 0 366100 -1320.2923 -1320.2923 -0.19377507 -0.075528067 -0.21074148 -0.29505565 -1320.2923 0 366200 -1320.2923 -1320.2923 -0.26685066 -0.6822284 0.18396658 -0.30229017 -1320.2923 0 366300 -1320.2923 -1320.2923 -0.074838483 -0.50577558 -0.038678682 0.31993881 -1320.2923 0 366400 -1320.2923 -1320.2923 -0.00068862715 -0.00017306509 -0.003974254 0.0020814376 -1320.2923 0 366500 -1320.2923 -1320.2923 -2.8041169e-07 -4.5277211e-07 -5.7462362e-07 1.8616066e-07 -1320.2923 0 366600 -1320.2923 -1320.2923 -1.6387202e-07 -1.9769037e-07 -4.4761097e-08 -2.491646e-07 -1320.2923 0 366688 -1320.2923 -1320.2923 1.2843134e-09 1.9467129e-08 -2.6225207e-08 1.0611018e-08 -1320.2923 0 Loop time of 3.1761 on 1 procs for 1135 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.20757369 -1320.29233567 -1320.29233567 Force two-norm initial, final = 12.2078 3.97077e-11 Force max component initial, final = 11.6992 2.65797e-11 Final line search alpha, max atom move = 1 2.65797e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4782 | 2.4782 | 2.4782 | 0.0 | 78.03 Neigh | 0.36825 | 0.36825 | 0.36825 | 0.0 | 11.59 Comm | 0.08843 | 0.08843 | 0.08843 | 0.0 | 2.78 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 0.04 Other | | 0.2396 | | | 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: 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 = 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 : 366688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366688 -1320.9943 -1320.9943 -3425.0171 -163.33552 24.117813 -10135.833 -1320.9943 0 366700 -1321.0478 -1321.0478 469.45154 -71.523379 713.7229 766.15509 -1321.0478 0 366800 -1321.0604 -1321.0604 55.982799 197.39552 -101.0358 71.588673 -1321.0604 0 366900 -1321.0614 -1321.0614 1.8558688 -2.9067444 7.2122909 1.2620598 -1321.0614 0 367000 -1321.0615 -1321.0615 3.2307888 -4.2210894 2.8785066 11.034949 -1321.0615 0 367100 -1321.0615 -1321.0615 -1.1648429 0.46409635 -3.0414356 -0.91718949 -1321.0615 0 367200 -1321.0615 -1321.0615 -0.22777422 1.6314539 -1.1996571 -1.1151195 -1321.0615 0 367300 -1321.0615 -1321.0615 0.031508733 0.3056157 -0.65534077 0.44425127 -1321.0615 0 367400 -1321.0615 -1321.0615 0.015505426 0.019358292 0.016423272 0.010734715 -1321.0615 0 367458 -1321.0615 -1321.0615 0.0059254951 0.0074164506 0.0057447966 0.0046152383 -1321.0615 0 Loop time of 2.08247 on 1 procs for 770 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.99431048 -1321.06145692 -1321.06145692 Force two-norm initial, final = 10.7373 1.08446e-05 Force max component initial, final = 10.2723 7.51229e-06 Final line search alpha, max atom move = 1 7.51229e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5544 | 1.5544 | 1.5544 | 0.0 | 74.64 Neigh | 0.31594 | 0.31594 | 0.31594 | 0.0 | 15.17 Comm | 0.062275 | 0.062275 | 0.062275 | 0.0 | 2.99 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.04 Other | | 0.1487 | | | 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: 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 = 208 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 : 367458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367458 -1321.5922 -1321.5922 -2566.424 -595.09018 367.7123 -7471.8942 -1321.5922 0 367500 -1321.625 -1321.625 41.488069 140.05098 638.60022 -654.18699 -1321.625 0 367600 -1321.6278 -1321.6278 57.885492 -230.87758 -66.869502 471.40356 -1321.6278 0 367700 -1321.6281 -1321.6281 -4.1087747 7.6791282 -46.181239 26.175787 -1321.6281 0 367800 -1321.6281 -1321.6281 -2.7139172 -1.934703 -2.0643827 -4.1426661 -1321.6281 0 367900 -1321.6281 -1321.6281 -0.41285 2.3108126 -0.36963411 -3.1797285 -1321.6281 0 368000 -1321.6281 -1321.6281 0.77848494 3.3114277 -3.5393215 2.5633486 -1321.6281 0 368100 -1321.6281 -1321.6281 -0.087140588 -0.35708461 -0.50150022 0.59716307 -1321.6281 0 368183 -1321.6281 -1321.6281 -0.0043818634 -0.01885378 -0.002824323 0.0085325132 -1321.6281 0 Loop time of 1.79614 on 1 procs for 725 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 = -1321.59218719 -1321.62809878 -1321.62809878 Force two-norm initial, final = 7.95171 9.29249e-05 Force max component initial, final = 7.56931 1.92166e-05 Final line search alpha, max atom move = 1 1.92166e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1466 | 1.1466 | 1.1466 | 0.0 | 63.84 Neigh | 0.4589 | 0.4589 | 0.4589 | 0.0 | 25.55 Comm | 0.057112 | 0.057112 | 0.057112 | 0.0 | 3.18 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.016552 | 0.016552 | 0.016552 | 0.0 | 0.92 Other | | 0.1168 | | | 6.50 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: 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 = 272 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 : 368183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368183 -1321.8791 -1321.8791 -1248.2727 -1057.3808 793.23816 -3480.6753 -1321.8791 0 368200 -1321.8853 -1321.8853 -341.47489 -181.68104 -914.87365 72.130022 -1321.8853 0 368300 -1321.8866 -1321.8866 6.8712859 9.3573584 4.09108 7.1654193 -1321.8866 0 368400 -1321.8866 -1321.8866 13.142843 24.155049 6.9302065 8.3432743 -1321.8866 0 368500 -1321.8866 -1321.8866 -2.5183964 -5.2126522 0.07037319 -2.4129103 -1321.8866 0 368600 -1321.8866 -1321.8866 -0.241805 -0.11617401 -0.20588284 -0.40335815 -1321.8866 0 368700 -1321.8866 -1321.8866 0.012627367 0.014443627 0.012984071 0.010454402 -1321.8866 0 368716 -1321.8866 -1321.8866 -0.044960083 0.017439113 -0.089635632 -0.06268373 -1321.8866 0 Loop time of 1.34463 on 1 procs for 533 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.87909487 -1321.88658355 -1321.88658355 Force two-norm initial, final = 3.9241 0.000113774 Force max component initial, final = 3.52502 9.07602e-05 Final line search alpha, max atom move = 1 9.07602e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99529 | 0.99529 | 0.99529 | 0.0 | 74.02 Neigh | 0.15351 | 0.15351 | 0.15351 | 0.0 | 11.42 Comm | 0.051223 | 0.051223 | 0.051223 | 0.0 | 3.81 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.04 Other | | 0.1439 | | | 10.70 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: 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 = 122 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 : 368716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368716 -1321.7985 -1321.7985 340.92865 -1483.2443 1267.7957 1238.2346 -1321.7985 0 368800 -1321.7996 -1321.7996 5.2500952 21.143141 57.878087 -63.270942 -1321.7996 0 368900 -1321.7997 -1321.7997 0.35493253 -0.032317954 0.67833482 0.41878071 -1321.7997 0 369000 -1321.7997 -1321.7997 -0.129127 -0.80695455 -2.2605967 2.6801702 -1321.7997 0 369100 -1321.7997 -1321.7997 -0.028448779 -0.018319901 -0.0070029379 -0.060023497 -1321.7997 0 369200 -1321.7997 -1321.7997 -0.0029285855 0.00083329038 -0.014975296 0.0053562488 -1321.7997 0 369300 -1321.7997 -1321.7997 -8.2813565e-06 -0.00018110573 0.00024193001 -8.5668354e-05 -1321.7997 0 369400 -1321.7997 -1321.7997 -4.8256272e-07 -7.1114624e-07 -5.5511449e-07 -1.8142742e-07 -1321.7997 0 369453 -1321.7997 -1321.7997 1.8522415e-08 -3.190481e-08 -6.1274998e-08 1.4874705e-07 -1321.7997 0 Loop time of 2.17555 on 1 procs for 737 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.79854293 -1321.79965582 -1321.79965582 Force two-norm initial, final = 2.37435 2.25623e-10 Force max component initial, final = 1.50194 1.50619e-10 Final line search alpha, max atom move = 1 1.50619e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7463 | 1.7463 | 1.7463 | 0.0 | 80.27 Neigh | 0.11567 | 0.11567 | 0.11567 | 0.0 | 5.32 Comm | 0.085807 | 0.085807 | 0.085807 | 0.0 | 3.94 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.04 Other | | 0.2267 | | | 10.42 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: 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 = 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 : 369453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369453 -1321.4031 -1321.4031 1902.2008 -1568.3388 1659.5794 5615.3617 -1321.4031 0 369500 -1321.4201 -1321.4201 -126.14633 -466.27923 237.52932 -149.68908 -1321.4201 0 369600 -1321.421 -1321.421 -42.481671 -79.733008 -24.552856 -23.15915 -1321.421 0 369700 -1321.4211 -1321.4211 3.1026942 -0.58322222 7.5198805 2.3714243 -1321.4211 0 369800 -1321.4211 -1321.4211 -0.18386301 3.7115656 -3.9824795 -0.28067518 -1321.4211 0 369900 -1321.4211 -1321.4211 0.39472063 0.33946628 0.95329163 -0.10859601 -1321.4211 0 370000 -1321.4211 -1321.4211 -0.18710231 -0.28571477 -0.08064808 -0.1949441 -1321.4211 0 370100 -1321.4211 -1321.4211 -0.091660881 -0.11833956 -0.083423887 -0.073219202 -1321.4211 0 370107 -1321.4211 -1321.4211 0.075737923 0.076616268 0.054082254 0.096515247 -1321.4211 0 Loop time of 2.31152 on 1 procs for 654 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.40314593 -1321.42106202 -1321.42106202 Force two-norm initial, final = 6.38526 0.000203989 Force max component initial, final = 5.68635 9.77299e-05 Final line search alpha, max atom move = 1 9.77299e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.684 | 1.684 | 1.684 | 0.0 | 72.85 Neigh | 0.36796 | 0.36796 | 0.36796 | 0.0 | 15.92 Comm | 0.080087 | 0.080087 | 0.080087 | 0.0 | 3.46 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.03 Other | | 0.1785 | | | 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: 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 = 172 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 : 370107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370107 -1320.82 -1320.82 2893.9978 -1742.2947 1828.002 8596.2862 -1320.82 0 370200 -1320.8593 -1320.8593 95.818849 267.36864 114.85726 -94.769355 -1320.8593 0 370300 -1320.8597 -1320.8597 -55.543649 -15.77199 -111.73277 -39.126189 -1320.8597 0 370400 -1320.8597 -1320.8597 2.9007626 4.0906177 4.1305562 0.48111403 -1320.8597 0 370469 -1320.8597 -1320.8597 -0.33421976 -0.34003461 -0.36758014 -0.29504455 -1320.8597 0 Loop time of 1.45628 on 1 procs for 362 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 = -1320.82004194 -1320.85970568 -1320.85970568 Force two-norm initial, final = 9.45668 0.000775557 Force max component initial, final = 8.70663 0.000372371 Final line search alpha, max atom move = 1 0.000372371 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97414 | 0.97414 | 0.97414 | 0.0 | 66.89 Neigh | 0.35932 | 0.35932 | 0.35932 | 0.0 | 24.67 Comm | 0.031559 | 0.031559 | 0.031559 | 0.0 | 2.17 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.03 Other | | 0.09071 | | | 6.23 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: 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 = 177 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 : 370469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370469 -1320.3656 -1320.3656 2484.3413 576.39675 -218.16711 7094.7942 -1320.3656 0 370500 -1320.3902 -1320.3902 138.00447 -396.27296 365.82587 444.46051 -1320.3902 0 370600 -1320.3925 -1320.3925 67.514307 42.573534 58.179271 101.79012 -1320.3925 0 370700 -1320.3925 -1320.3925 -0.20919799 0.77320449 0.34306116 -1.7438596 -1320.3925 0 370800 -1320.3925 -1320.3925 7.0276269 5.2898506 -1.6064116 17.399442 -1320.3925 0 370900 -1320.3925 -1320.3925 0.82825416 1.0192024 0.59286744 0.87269266 -1320.3925 0 371000 -1320.3925 -1320.3925 0.16280865 0.71725566 0.067803393 -0.29663311 -1320.3925 0 371100 -1320.3925 -1320.3925 -0.18969646 -0.097309613 -0.26083454 -0.21094523 -1320.3925 0 371200 -1320.3925 -1320.3925 0.0030049341 0.083214123 -0.18426927 0.11006995 -1320.3925 0 371300 -1320.3925 -1320.3925 0.017857561 0.061743013 0.010377668 -0.018547998 -1320.3925 0 371400 -1320.3925 -1320.3925 0.0012459467 0.0024950366 -0.0009101627 0.0021529662 -1320.3925 0 371500 -1320.3925 -1320.3925 7.1550061e-05 6.741254e-05 0.00019846882 -5.1231174e-05 -1320.3925 0 371600 -1320.3925 -1320.3925 -1.2026258e-08 -4.4836556e-08 -9.8652627e-08 1.0741041e-07 -1320.3925 0 371640 -1320.3925 -1320.3925 5.2524206e-08 2.0007676e-08 2.0367826e-07 -6.6113322e-08 -1320.3925 0 Loop time of 3.69485 on 1 procs for 1171 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 = -1320.36563379 -1320.39251014 -1320.39251014 Force two-norm initial, final = 7.53715 3.06519e-10 Force max component initial, final = 7.188 2.06416e-10 Final line search alpha, max atom move = 1 2.06416e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9129 | 2.9129 | 2.9129 | 0.0 | 78.84 Neigh | 0.33512 | 0.33512 | 0.33512 | 0.0 | 9.07 Comm | 0.11475 | 0.11475 | 0.11475 | 0.0 | 3.11 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 0.04 Other | | 0.3304 | | | 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: 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 = 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 : 371640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371640 -1319.6643 -1319.6643 3549.4227 -1479.9461 1537.3427 10590.872 -1319.6643 0 371700 -1319.7204 -1319.7204 -547.78972 -918.61567 -850.61327 125.85979 -1319.7204 0 371800 -1319.7223 -1319.7223 97.775385 143.11794 38.0712 112.13702 -1319.7223 0 371900 -1319.7223 -1319.7223 -0.37064293 8.743944 -1.4840312 -8.3718416 -1319.7223 0 372000 -1319.7223 -1319.7223 7.2304504 10.159374 6.5120941 5.0198829 -1319.7223 0 372100 -1319.7223 -1319.7223 -0.2460702 -0.27562239 -0.5509836 0.088395379 -1319.7223 0 372200 -1319.7223 -1319.7223 -0.047247448 -0.064158443 -0.12668982 0.049105921 -1319.7223 0 372294 -1319.7223 -1319.7223 -0.14636599 0.06889114 -0.39329103 -0.11469809 -1319.7223 0 Loop time of 2.37125 on 1 procs for 654 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.66433871 -1319.72230103 -1319.72230103 Force two-norm initial, final = 11.4227 0.000431719 Force max component initial, final = 10.7328 0.000398679 Final line search alpha, max atom move = 1 0.000398679 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6313 | 1.6313 | 1.6313 | 0.0 | 68.79 Neigh | 0.4248 | 0.4248 | 0.4248 | 0.0 | 17.91 Comm | 0.086462 | 0.086462 | 0.086462 | 0.0 | 3.65 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.03 Other | | 0.2278 | | | 9.60 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: 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 = 183 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 : 372294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372294 -1319.0269 -1319.0269 3533.3275 -1278.4419 1396.4525 10481.972 -1319.0269 0 372300 -1319.0633 -1319.0633 -315.87444 -739.40745 899.1415 -1107.3574 -1319.0633 0 372400 -1319.0814 -1319.0814 31.145646 166.04304 77.105426 -149.71153 -1319.0814 0 372500 -1319.0815 -1319.0815 -12.717832 -22.397452 -22.846827 7.0907849 -1319.0815 0 372600 -1319.0815 -1319.0815 -3.2002701 -12.661825 11.066566 -8.0055513 -1319.0815 0 372700 -1319.0815 -1319.0815 0.83512878 0.55703032 0.77874354 1.1696125 -1319.0815 0 372800 -1319.0815 -1319.0815 0.16631756 -0.17543298 0.12125369 0.55313197 -1319.0815 0 372900 -1319.0815 -1319.0815 -0.0017952904 -3.946386e-05 0.0013175927 -0.0066640001 -1319.0815 0 373000 -1319.0815 -1319.0815 0.0001367042 0.000137829 0.00013623076 0.00013605283 -1319.0815 0 373100 -1319.0815 -1319.0815 2.0922476e-07 2.8556596e-07 1.8862104e-07 1.5348728e-07 -1319.0815 0 373163 -1319.0815 -1319.0815 1.5741197e-10 -8.7890181e-08 1.8024163e-09 8.656e-08 -1319.0815 0 Loop time of 2.95241 on 1 procs for 869 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.0269432 -1319.08152283 -1319.08152283 Force two-norm initial, final = 11.2448 1.48314e-10 Force max component initial, final = 10.6264 8.91438e-11 Final line search alpha, max atom move = 1 8.91438e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1293 | 2.1293 | 2.1293 | 0.0 | 72.12 Neigh | 0.41136 | 0.41136 | 0.41136 | 0.0 | 13.93 Comm | 0.086432 | 0.086432 | 0.086432 | 0.0 | 2.93 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.04 Other | | 0.324 | | | 10.97 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: 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 = 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 : 373163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373163 -1318.4679 -1318.4679 3078.5488 -1222.3504 1179.9213 9278.0754 -1318.4679 0 373200 -1318.5091 -1318.5091 75.460064 132.18347 49.974881 44.221839 -1318.5091 0 373300 -1318.5113 -1318.5113 -38.087531 -61.648574 -66.152514 13.538496 -1318.5113 0 373400 -1318.5114 -1318.5114 -24.188566 -16.54075 -27.180186 -28.844762 -1318.5114 0 373500 -1318.5114 -1318.5114 -0.73197376 6.0354568 -5.4672839 -2.7640941 -1318.5114 0 373600 -1318.5114 -1318.5114 1.6050781 1.2691024 -0.45323114 3.9993629 -1318.5114 0 373700 -1318.5114 -1318.5114 0.28674788 0.12994877 -0.14396999 0.87426485 -1318.5114 0 373800 -1318.5114 -1318.5114 0.10390331 0.2537586 0.0813698 -0.02341846 -1318.5114 0 373900 -1318.5114 -1318.5114 0.049348074 -0.11002115 0.059863031 0.19820234 -1318.5114 0 374000 -1318.5114 -1318.5114 0.012040937 -0.038480961 0.029545468 0.045058304 -1318.5114 0 374087 -1318.5114 -1318.5114 -0.0020426745 -0.0022440302 -0.0015145492 -0.0023694439 -1318.5114 0 Loop time of 3.14828 on 1 procs for 924 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.46788857 -1318.51137502 -1318.51137502 Force two-norm initial, final = 9.96324 3.67476e-06 Force max component initial, final = 9.40946 2.40292e-06 Final line search alpha, max atom move = 1 2.40292e-06 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.382 | 2.382 | 2.382 | 0.0 | 75.66 Neigh | 0.41106 | 0.41106 | 0.41106 | 0.0 | 13.06 Comm | 0.10103 | 0.10103 | 0.10103 | 0.0 | 3.21 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0207 | 0.0207 | 0.0207 | 0.0 | 0.66 Other | | 0.2332 | | | 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: 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 = 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 : 374087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374087 -1318.0022 -1318.0022 2622.5005 -950.1884 977.65949 7840.0303 -1318.0022 0 374100 -1318.0273 -1318.0273 351.05576 390.73839 371.0401 291.38878 -1318.0273 0 374200 -1318.0332 -1318.0332 -112.13867 -81.774608 31.389762 -286.03117 -1318.0332 0 374300 -1318.0333 -1318.0333 -3.6099379 -5.7046342 -6.4511393 1.3259598 -1318.0333 0 374400 -1318.0333 -1318.0333 2.0030393 -0.00027552938 -0.36690649 6.3762999 -1318.0333 0 374500 -1318.0333 -1318.0333 0.19833539 -0.039193027 0.47362095 0.16057824 -1318.0333 0 374600 -1318.0333 -1318.0333 0.29155858 0.13866809 0.37034656 0.36566109 -1318.0333 0 374700 -1318.0333 -1318.0333 -0.81342952 -0.97418053 -1.27455 -0.19155805 -1318.0333 0 374800 -1318.0333 -1318.0333 -0.23050884 0.97127297 -0.6041697 -1.0586298 -1318.0333 0 374900 -1318.0333 -1318.0333 -0.062051478 -0.031367851 -0.057143776 -0.097642806 -1318.0333 0 374929 -1318.0333 -1318.0333 0.078445688 0.16012623 0.15934245 -0.084131609 -1318.0333 0 Loop time of 2.68968 on 1 procs for 842 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.0022344 -1318.03331987 -1318.03331987 Force two-norm initial, final = 8.40252 0.000302625 Force max component initial, final = 7.95377 0.000162506 Final line search alpha, max atom move = 1 0.000162506 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9564 | 1.9564 | 1.9564 | 0.0 | 72.74 Neigh | 0.36041 | 0.36041 | 0.36041 | 0.0 | 13.40 Comm | 0.099042 | 0.099042 | 0.099042 | 0.0 | 3.68 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.04 Other | | 0.2726 | | | 10.14 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: 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 = 213 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 : 374929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374929 -1317.6376 -1317.6376 2032.9209 -807.20612 740.78733 6165.1814 -1317.6376 0 375000 -1317.6567 -1317.6567 50.551034 1.4978849 92.014781 58.140437 -1317.6567 0 375100 -1317.657 -1317.657 -1.8976402 -3.5043938 -3.8092193 1.6206923 -1317.657 0 375200 -1317.657 -1317.657 5.3145891 4.8069383 0.56033207 10.576497 -1317.657 0 375300 -1317.657 -1317.657 -0.21851535 -0.012186141 -0.36021945 -0.28314045 -1317.657 0 375400 -1317.657 -1317.657 0.01175695 -0.0055026556 0.077301573 -0.036528067 -1317.657 0 375500 -1317.657 -1317.657 0.016905095 -0.024173957 -0.022230219 0.09711946 -1317.657 0 375600 -1317.657 -1317.657 0.014158226 0.042693066 -0.010101412 0.0098830228 -1317.657 0 375700 -1317.657 -1317.657 0.00067778079 0.0003547446 0.00070930712 0.00096929064 -1317.657 0 375800 -1317.657 -1317.657 4.9956678e-07 7.689876e-07 7.1321161e-07 1.6501138e-08 -1317.657 0 375818 -1317.657 -1317.657 5.703636e-08 6.138345e-08 5.4132603e-08 5.5593029e-08 -1317.657 0 Loop time of 2.47987 on 1 procs for 889 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 = -1317.63755851 -1317.65696769 -1317.65696769 Force two-norm initial, final = 6.61008 1.43184e-10 Force max component initial, final = 6.2565 6.23098e-11 Final line search alpha, max atom move = 1 6.23098e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8369 | 1.8369 | 1.8369 | 0.0 | 74.07 Neigh | 0.25707 | 0.25707 | 0.25707 | 0.0 | 10.37 Comm | 0.094193 | 0.094193 | 0.094193 | 0.0 | 3.80 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.04 Other | | 0.2905 | | | 11.71 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: 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 = 121 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 : 375818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375818 -1317.3757 -1317.3757 1455.4941 -625.79948 535.89575 4456.3861 -1317.3757 0 375900 -1317.3858 -1317.3858 -36.309813 -22.992529 -13.606645 -72.330264 -1317.3858 0 376000 -1317.3858 -1317.3858 10.729111 -2.82712 22.675953 12.338501 -1317.3858 0 376100 -1317.3858 -1317.3858 -2.2096851 -2.2905003 -3.8068102 -0.53174488 -1317.3858 0 376200 -1317.3858 -1317.3858 -0.13822322 0.84732628 0.29623617 -1.5582321 -1317.3858 0 376300 -1317.3858 -1317.3858 0.61214142 0.064110823 1.112141 0.66017243 -1317.3858 0 376400 -1317.3858 -1317.3858 -0.014948823 -0.028045264 -0.018956649 0.0021554429 -1317.3858 0 376403 -1317.3858 -1317.3858 0.014260361 0.015808724 0.0092641689 0.01770819 -1317.3858 0 Loop time of 1.76549 on 1 procs for 585 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.37566416 -1317.385819 -1317.385819 Force two-norm initial, final = 4.78005 3.63455e-05 Force max component initial, final = 4.52347 1.79746e-05 Final line search alpha, max atom move = 1 1.79746e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2227 | 1.2227 | 1.2227 | 0.0 | 69.26 Neigh | 0.31495 | 0.31495 | 0.31495 | 0.0 | 17.84 Comm | 0.085974 | 0.085974 | 0.085974 | 0.0 | 4.87 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.04 Other | | 0.141 | | | 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: 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 = 133 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376403 -1317.2177 -1317.2177 939.81644 -300.33062 326.9938 2792.7861 -1317.2177 0 376500 -1317.2216 -1317.2216 -9.1231064 -9.8803206 -15.160284 -2.3287145 -1317.2216 0 376600 -1317.2216 -1317.2216 -2.8658085 -6.3692639 9.6158596 -11.844021 -1317.2216 0 376700 -1317.2216 -1317.2216 -6.8297208 -7.2001736 -5.2961121 -7.9928767 -1317.2216 0 376796 -1317.2216 -1317.2216 -0.047391272 0.35550623 -0.012090374 -0.48558967 -1317.2216 0 Loop time of 1.40717 on 1 procs for 393 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.21774352 -1317.22159154 -1317.22159154 Force two-norm initial, final = 2.97619 0.000659761 Force max component initial, final = 2.83533 0.000492985 Final line search alpha, max atom move = 1 0.000492985 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94765 | 0.94765 | 0.94765 | 0.0 | 67.34 Neigh | 0.2536 | 0.2536 | 0.2536 | 0.0 | 18.02 Comm | 0.069655 | 0.069655 | 0.069655 | 0.0 | 4.95 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.016117 | 0.016117 | 0.016117 | 0.0 | 1.15 Other | | 0.1201 | | | 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: 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 = 113 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 : 376796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376796 -1317.1635 -1317.1635 317.57716 -128.54214 131.66621 949.60741 -1317.1635 0 376800 -1317.1636 -1317.1636 -761.05947 -1198.5407 -1220.0397 135.40191 -1317.1636 0 376900 -1317.1639 -1317.1639 11.562222 25.904922 9.2740742 -0.49232948 -1317.1639 0 377000 -1317.164 -1317.164 -4.8065628 -2.2615798 -4.2678177 -7.8902909 -1317.164 0 377100 -1317.164 -1317.164 0.021456017 -0.099526852 0.10175099 0.062143913 -1317.164 0 377200 -1317.164 -1317.164 -0.00010996973 -0.0024601257 -0.0011546602 0.0032848766 -1317.164 0 377288 -1317.164 -1317.164 -2.8531196e-05 -0.00046493924 -0.00071069355 0.0010900392 -1317.164 0 Loop time of 1.68501 on 1 procs for 492 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.16347902 -1317.16395509 -1317.16395509 Force two-norm initial, final = 1.01983 1.40653e-06 Force max component initial, final = 0.964182 1.10677e-06 Final line search alpha, max atom move = 1 1.10677e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2684 | 1.2684 | 1.2684 | 0.0 | 75.28 Neigh | 0.20787 | 0.20787 | 0.20787 | 0.0 | 12.34 Comm | 0.05171 | 0.05171 | 0.05171 | 0.0 | 3.07 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.03 Other | | 0.1563 | | | 9.27 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: 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 = 85 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377288 -1317.2122 -1317.2122 -300.79013 75.318445 -131.77288 -845.91595 -1317.2122 0 377300 -1317.2124 -1317.2124 24.378953 36.11637 -13.535667 50.556156 -1317.2124 0 377400 -1317.2125 -1317.2125 -6.9485164 -0.81591821 -5.0679463 -14.961685 -1317.2125 0 377500 -1317.2125 -1317.2125 -0.0643735 1.4837591 -0.30181506 -1.3750646 -1317.2125 0 377600 -1317.2125 -1317.2125 0.16888147 -0.22716973 0.55795946 0.17585469 -1317.2125 0 377700 -1317.2125 -1317.2125 -0.015085804 -0.014553217 -0.014115495 -0.0165887 -1317.2125 0 377800 -1317.2125 -1317.2125 0.0025175404 0.013973789 0.0058691422 -0.01229031 -1317.2125 0 377844 -1317.2125 -1317.2125 4.3394702e-05 0.00010891563 -6.098995e-05 8.2258424e-05 -1317.2125 0 Loop time of 1.84302 on 1 procs for 556 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.21217961 -1317.21251371 -1317.21251371 Force two-norm initial, final = 0.900286 3.79018e-07 Force max component initial, final = 0.858933 1.10587e-07 Final line search alpha, max atom move = 1 1.10587e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2359 | 1.2359 | 1.2359 | 0.0 | 67.06 Neigh | 0.20982 | 0.20982 | 0.20982 | 0.0 | 11.38 Comm | 0.11666 | 0.11666 | 0.11666 | 0.0 | 6.33 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.04 Other | | 0.2798 | | | 15.18 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: 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 = 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 : 377844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377844 -1317.3642 -1317.3642 -809.47302 355.66264 -289.4419 -2494.6398 -1317.3642 0 377900 -1317.3674 -1317.3674 17.830004 27.140796 35.277481 -8.9282646 -1317.3674 0 378000 -1317.3674 -1317.3674 -1.010104 27.062151 -16.152729 -13.939733 -1317.3674 0 378100 -1317.3674 -1317.3674 -0.40782584 0.11336084 -0.819664 -0.51717437 -1317.3674 0 378200 -1317.3674 -1317.3674 3.2751448 3.4175586 -1.2240759 7.6319518 -1317.3674 0 378300 -1317.3674 -1317.3674 -0.029761686 0.12163486 -0.68937506 0.47845514 -1317.3674 0 378337 -1317.3674 -1317.3674 0.048510433 0.10080901 0.032884145 0.011838145 -1317.3674 0 Loop time of 1.76142 on 1 procs for 493 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.36421823 -1317.36744925 -1317.36744925 Force two-norm initial, final = 2.66857 0.000126547 Force max component initial, final = 2.53294 0.000102344 Final line search alpha, max atom move = 1 0.000102344 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2167 | 1.2167 | 1.2167 | 0.0 | 69.07 Neigh | 0.24312 | 0.24312 | 0.24312 | 0.0 | 13.80 Comm | 0.083397 | 0.083397 | 0.083397 | 0.0 | 4.73 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.03 Other | | 0.2175 | | | 12.35 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: 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 = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378337 -1317.6198 -1317.6198 -1300.3264 544.96227 -461.7788 -3984.1627 -1317.6198 0 378400 -1317.6285 -1317.6285 -48.206786 -4.3361951 -259.11269 118.82853 -1317.6285 0 378500 -1317.6287 -1317.6287 -16.142961 3.459444 -53.364732 1.4764042 -1317.6287 0 378600 -1317.6287 -1317.6287 -0.36349556 -0.53760542 -0.37305298 -0.17982829 -1317.6287 0 378700 -1317.6287 -1317.6287 -0.50841168 -0.42821312 -0.59369672 -0.50332522 -1317.6287 0 378800 -1317.6287 -1317.6287 -0.050855973 0.0067598598 -0.17035316 0.011025382 -1317.6287 0 378900 -1317.6287 -1317.6287 -0.0012131157 -0.0076506089 0.0014724239 0.0025388379 -1317.6287 0 379000 -1317.6287 -1317.6287 -0.00013732883 -5.8711671e-05 -0.00033577605 -1.7498778e-05 -1317.6287 0 379100 -1317.6287 -1317.6287 -1.5368253e-07 -2.0407175e-07 -2.1763549e-07 -3.9340351e-08 -1317.6287 0 379106 -1317.6287 -1317.6287 -5.7173676e-08 -6.4217397e-08 -2.469187e-08 -8.2611762e-08 -1317.6287 0 Loop time of 2.6047 on 1 procs for 769 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.61981389 -1317.62871952 -1317.62871952 Force two-norm initial, final = 4.27047 2.49597e-10 Force max component initial, final = 4.04491 8.38719e-11 Final line search alpha, max atom move = 1 8.38719e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8907 | 1.8907 | 1.8907 | 0.0 | 72.59 Neigh | 0.33059 | 0.33059 | 0.33059 | 0.0 | 12.69 Comm | 0.099245 | 0.099245 | 0.099245 | 0.0 | 3.81 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.04 Other | | 0.283 | | | 10.86 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: 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 = 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 : 379106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379106 -1317.9779 -1317.9779 -1829.3796 668.51851 -659.63385 -5497.0235 -1317.9779 0 379200 -1317.995 -1317.995 76.159289 850.48866 -76.075004 -545.93579 -1317.995 0 379300 -1317.9952 -1317.9952 9.6723607 7.4447684 39.709925 -18.137612 -1317.9952 0 379400 -1317.9952 -1317.9952 -2.3935939 0.78822213 -6.9678424 -1.0011613 -1317.9952 0 379500 -1317.9952 -1317.9952 -0.44189788 1.2576381 -1.0034443 -1.5798875 -1317.9952 0 379600 -1317.9952 -1317.9952 -0.52227194 -1.3581538 -1.3415228 1.1328608 -1317.9952 0 379700 -1317.9952 -1317.9952 -0.021212702 0.018975597 -0.020627155 -0.061986548 -1317.9952 0 379800 -1317.9952 -1317.9952 -0.0011891567 0.038283135 -0.024857018 -0.016993587 -1317.9952 0 379900 -1317.9952 -1317.9952 -3.6428989e-05 -0.0005585298 0.00010149147 0.00034775136 -1317.9952 0 380000 -1317.9952 -1317.9952 8.8056953e-08 2.108786e-07 -1.0021776e-07 1.5351001e-07 -1317.9952 0 380094 -1317.9952 -1317.9952 -1.2022562e-08 -7.2839839e-09 -1.686895e-08 -1.1914754e-08 -1317.9952 0 Loop time of 3.33449 on 1 procs for 988 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.97790448 -1317.99518396 -1317.99518396 Force two-norm initial, final = 5.88463 3.81111e-11 Force max component initial, final = 5.5799 1.71197e-11 Final line search alpha, max atom move = 1 1.71197e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3716 | 2.3716 | 2.3716 | 0.0 | 71.12 Neigh | 0.44298 | 0.44298 | 0.44298 | 0.0 | 13.28 Comm | 0.14007 | 0.14007 | 0.14007 | 0.0 | 4.20 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.04 Other | | 0.3784 | | | 11.35 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: 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 = 192 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 : 380094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380094 -1318.4368 -1318.4368 -2249.5753 858.83715 -795.42749 -6812.1357 -1318.4368 0 380100 -1318.4554 -1318.4554 -22.876796 649.1251 -933.7989 216.04341 -1318.4554 0 380200 -1318.4639 -1318.4639 29.15941 52.001076 16.600375 18.87678 -1318.4639 0 380300 -1318.4642 -1318.4642 -8.6010039 -18.194939 -3.7388244 -3.8692478 -1318.4642 0 380400 -1318.4642 -1318.4642 -2.1051411 -0.010138948 -4.2303153 -2.0749691 -1318.4642 0 380500 -1318.4642 -1318.4642 0.20000314 -2.4348067 0.91826759 2.1165485 -1318.4642 0 380574 -1318.4642 -1318.4642 -0.27145505 -0.1884591 -0.48578967 -0.14011638 -1318.4642 0 Loop time of 1.87745 on 1 procs for 480 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 = -1318.43676018 -1318.4641776 -1318.4641776 Force two-norm initial, final = 7.29966 0.000696693 Force max component initial, final = 6.91322 0.00049287 Final line search alpha, max atom move = 1 0.00049287 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0674 | 1.0674 | 1.0674 | 0.0 | 56.85 Neigh | 0.46825 | 0.46825 | 0.46825 | 0.0 | 24.94 Comm | 0.17079 | 0.17079 | 0.17079 | 0.0 | 9.10 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.03 Other | | 0.1704 | | | 9.07 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: 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 = 192 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 : 380574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380574 -1318.9882 -1318.9882 -2618.4694 1056.3462 -932.49219 -7979.2622 -1318.9882 0 380600 -1319.0219 -1319.0219 324.18606 -782.57864 259.64721 1495.4896 -1319.0219 0 380700 -1319.0262 -1319.0262 -118.85846 598.19715 -637.4495 -317.32304 -1319.0262 0 380800 -1319.0266 -1319.0266 -5.8136702 -14.303917 31.068531 -34.205624 -1319.0266 0 380900 -1319.0266 -1319.0266 -3.280702 10.673836 -8.6054879 -11.910454 -1319.0266 0 381000 -1319.0266 -1319.0266 0.15759034 -1.5468039 1.3413802 0.67819478 -1319.0266 0 381100 -1319.0266 -1319.0266 0.37363426 0.50928156 0.77664119 -0.16501998 -1319.0266 0 381195 -1319.0266 -1319.0266 0.0035750044 0.007481025 0.0038457048 -0.00060171663 -1319.0266 0 Loop time of 2.33723 on 1 procs for 621 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.9882125 -1319.02659819 -1319.02659819 Force two-norm initial, final = 8.55843 9.44052e-06 Force max component initial, final = 8.09531 7.58673e-06 Final line search alpha, max atom move = 1 7.58673e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6036 | 1.6036 | 1.6036 | 0.0 | 68.61 Neigh | 0.44047 | 0.44047 | 0.44047 | 0.0 | 18.85 Comm | 0.082091 | 0.082091 | 0.082091 | 0.0 | 3.51 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.03 Other | | 0.2101 | | | 8.99 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: 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 = 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 : 381195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381195 -1319.6141 -1319.6141 -2985.3593 1121.0457 -1164.8867 -8912.2369 -1319.6141 0 381200 -1319.6464 -1319.6464 -2256.2369 -421.93342 -2898.3516 -3448.4258 -1319.6464 0 381300 -1319.6621 -1319.6621 -75.224352 -11.84787 -144.17119 -69.653996 -1319.6621 0 381400 -1319.6624 -1319.6624 7.5923495 -4.4398764 19.006238 8.2106871 -1319.6624 0 381500 -1319.6625 -1319.6625 2.143518 2.2648273 2.1350151 2.0307115 -1319.6625 0 381600 -1319.6625 -1319.6625 5.6463004 4.3425879 2.9967013 9.5996119 -1319.6625 0 381700 -1319.6625 -1319.6625 -1.0194247 -1.148843 -0.74781758 -1.1616134 -1319.6625 0 381800 -1319.6625 -1319.6625 0.138699 -0.17783072 0.42090636 0.17302136 -1319.6625 0 381900 -1319.6625 -1319.6625 -0.0034805064 -0.0036632739 -0.0034890527 -0.0032891924 -1319.6625 0 382000 -1319.6625 -1319.6625 3.9280607e-06 6.6539551e-07 2.5296582e-06 8.5891283e-06 -1319.6625 0 382058 -1319.6625 -1319.6625 2.4978974e-07 1.1410073e-07 1.1887819e-07 5.163903e-07 -1319.6625 0 Loop time of 2.84374 on 1 procs for 863 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.61412609 -1319.66245909 -1319.66245909 Force two-norm initial, final = 9.56332 1.23807e-09 Force max component initial, final = 9.03883 5.23748e-10 Final line search alpha, max atom move = 1 5.23748e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1422 | 2.1422 | 2.1422 | 0.0 | 75.33 Neigh | 0.37483 | 0.37483 | 0.37483 | 0.0 | 13.18 Comm | 0.079303 | 0.079303 | 0.079303 | 0.0 | 2.79 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.04 Other | | 0.2462 | | | 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: 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 = 236 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 : 382058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382058 -1320.2808 -1320.2808 -3113.9164 1178.1405 -1309.8757 -9210.0141 -1320.2808 0 382100 -1320.3307 -1320.3307 -255.80128 -430.81647 -225.21449 -111.37288 -1320.3307 0 382200 -1320.3332 -1320.3332 22.326223 12.859038 53.759974 0.35965749 -1320.3332 0 382300 -1320.3333 -1320.3333 0.59745035 -10.649206 6.0155775 6.42598 -1320.3333 0 382400 -1320.3333 -1320.3333 -7.9047897 -3.3603302 -7.0992916 -13.254747 -1320.3333 0 382500 -1320.3333 -1320.3333 -0.19833659 0.048962596 -0.63600762 -0.0079647576 -1320.3333 0 382600 -1320.3333 -1320.3333 0.33696202 0.49392102 0.32851645 0.1884486 -1320.3333 0 382700 -1320.3333 -1320.3333 -0.0065115211 -0.015884795 -0.016562029 0.012912261 -1320.3333 0 382800 -1320.3333 -1320.3333 0.00019762425 0.00046536719 -5.5780038e-05 0.00018328561 -1320.3333 0 382891 -1320.3333 -1320.3333 -3.7728839e-07 -4.3883245e-07 -4.2642779e-07 -2.6660494e-07 -1320.3333 0 Loop time of 2.90796 on 1 procs for 833 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 = -1320.28077797 -1320.33330716 -1320.33330716 Force two-norm initial, final = 9.90394 6.88754e-10 Force max component initial, final = 9.33734 4.44672e-10 Final line search alpha, max atom move = 1 4.44672e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0784 | 2.0784 | 2.0784 | 0.0 | 71.47 Neigh | 0.35114 | 0.35114 | 0.35114 | 0.0 | 12.08 Comm | 0.17331 | 0.17331 | 0.17331 | 0.0 | 5.96 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.04 Other | | 0.3037 | | | 10.45 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: 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 = 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 : 382891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382891 -1320.9242 -1320.9242 -2910.5531 1234.4371 -1346.2926 -8619.8038 -1320.9242 0 382900 -1320.9587 -1320.9587 -4658.3616 -1861.9717 -4574.8392 -7538.2738 -1320.9587 0 383000 -1320.971 -1320.971 3.679186 4.5734902 12.957368 -6.4933004 -1320.971 0 383100 -1320.9711 -1320.9711 0.095241035 3.2387736 5.1717903 -8.1248408 -1320.9711 0 383200 -1320.9711 -1320.9711 6.6149056 -1.6029572 8.6500955 12.797578 -1320.9711 0 383300 -1320.9711 -1320.9711 0.43934988 -0.0014756014 0.72089872 0.59862651 -1320.9711 0 383400 -1320.9711 -1320.9711 -0.087918809 -0.085119358 -0.31900741 0.14037034 -1320.9711 0 383500 -1320.9711 -1320.9711 0.14317163 0.044904899 0.19359115 0.19101882 -1320.9711 0 383600 -1320.9711 -1320.9711 -0.73835821 -0.66664894 -0.61543419 -0.93299149 -1320.9711 0 383673 -1320.9711 -1320.9711 0.036330915 0.024960304 0.077415421 0.0066170204 -1320.9711 0 Loop time of 2.85445 on 1 procs for 782 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.92417075 -1320.9710776 -1320.9710776 Force two-norm initial, final = 9.31137 8.94032e-05 Force max component initial, final = 8.73565 7.84357e-05 Final line search alpha, max atom move = 1 7.84357e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0017 | 2.0017 | 2.0017 | 0.0 | 70.13 Neigh | 0.41234 | 0.41234 | 0.41234 | 0.0 | 14.45 Comm | 0.17237 | 0.17237 | 0.17237 | 0.0 | 6.04 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.03 Other | | 0.2669 | | | 9.35 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: 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 = 192 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383673 -1321.4476 -1321.4476 -2391.5725 1141.7309 -1339.0642 -6977.3843 -1321.4476 0 383700 -1321.4753 -1321.4753 -1265.171 -1047.6819 -689.77222 -2058.0591 -1321.4753 0 383800 -1321.4776 -1321.4776 -30.899538 -41.003693 -25.287843 -26.407079 -1321.4776 0 383900 -1321.4776 -1321.4776 2.0800984 13.168283 0.41566373 -7.343652 -1321.4776 0 384000 -1321.4776 -1321.4776 -0.29533814 -0.064033552 0.023919556 -0.84590043 -1321.4776 0 384100 -1321.4776 -1321.4776 0.53870655 0.24240482 0.71514874 0.65856609 -1321.4776 0 384200 -1321.4776 -1321.4776 0.30341704 0.93655584 -0.52690291 0.50059819 -1321.4776 0 384285 -1321.4776 -1321.4776 -0.33755512 -0.33358174 -0.37241361 -0.30667001 -1321.4776 0 Loop time of 1.63818 on 1 procs for 612 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.44757469 -1321.47764474 -1321.47764474 Force two-norm initial, final = 7.59347 0.000699269 Force max component initial, final = 7.06872 0.000377223 Final line search alpha, max atom move = 1 0.000377223 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0694 | 1.0694 | 1.0694 | 0.0 | 65.28 Neigh | 0.32148 | 0.32148 | 0.32148 | 0.0 | 19.62 Comm | 0.11024 | 0.11024 | 0.11024 | 0.0 | 6.73 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.05 Other | | 0.136 | | | 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: 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 = 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 : 384285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384285 -1321.7296 -1321.7296 -1227.1889 1061.7928 -1124.6417 -3618.7177 -1321.7296 0 384300 -1321.7365 -1321.7365 320.41176 1524.8828 -876.6498 313.00233 -1321.7365 0 384400 -1321.7377 -1321.7377 -8.3324147 -0.52204912 -1.5655688 -22.909626 -1321.7377 0 384500 -1321.7378 -1321.7378 2.2571239 2.8336147 1.5775563 2.3602008 -1321.7378 0 384600 -1321.7378 -1321.7378 -0.80391359 1.0334813 -1.1235236 -2.3216985 -1321.7378 0 384700 -1321.7378 -1321.7378 -0.41674728 -1.1214041 -0.51057498 0.3817372 -1321.7378 0 384800 -1321.7378 -1321.7378 -0.10964647 -0.18509611 -0.31079086 0.16694756 -1321.7378 0 384862 -1321.7378 -1321.7378 -0.094143812 -0.11528225 0.098125052 -0.26527424 -1321.7378 0 Loop time of 1.46393 on 1 procs for 577 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.72956032 -1321.73777836 -1321.73777836 Force two-norm initial, final = 4.14271 0.00031325 Force max component initial, final = 3.6651 0.000268685 Final line search alpha, max atom move = 1 0.000268685 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0912 | 1.0912 | 1.0912 | 0.0 | 74.54 Neigh | 0.14899 | 0.14899 | 0.14899 | 0.0 | 10.18 Comm | 0.04994 | 0.04994 | 0.04994 | 0.0 | 3.41 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.06 Other | | 0.1729 | | | 11.81 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: 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 = 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 : 384862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384862 -1321.6665 -1321.6665 394.9993 896.96169 -697.2434 985.27962 -1321.6665 0 384900 -1321.6671 -1321.6671 -37.72059 -73.618292 -63.534645 23.991167 -1321.6671 0 385000 -1321.6671 -1321.6671 -1.694041 -2.9874813 -2.2614022 0.16676053 -1321.6671 0 385100 -1321.6671 -1321.6671 -0.0467517 0.7657448 0.17972927 -1.0857292 -1321.6671 0 385200 -1321.6671 -1321.6671 -0.10134361 -0.19349376 -0.10427695 -0.0062601155 -1321.6671 0 385300 -1321.6671 -1321.6671 0.0008662993 -0.014973308 0.040616479 -0.023044273 -1321.6671 0 385400 -1321.6671 -1321.6671 0.0015384386 0.0017183282 0.0020295247 0.00086746283 -1321.6671 0 385500 -1321.6671 -1321.6671 3.2217335e-07 -5.5806251e-06 2.2521819e-05 -1.5974674e-05 -1321.6671 0 385503 -1321.6671 -1321.6671 1.4197592e-05 1.4065742e-05 1.8035149e-06 2.672352e-05 -1321.6671 0 Loop time of 1.66415 on 1 procs for 641 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 = -1321.66653622 -1321.66711012 -1321.66711012 Force two-norm initial, final = 1.55121 3.15864e-08 Force max component initial, final = 0.997775 2.70623e-08 Final line search alpha, max atom move = 1 2.70623e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.305 | 1.305 | 1.305 | 0.0 | 78.42 Neigh | 0.12928 | 0.12928 | 0.12928 | 0.0 | 7.77 Comm | 0.072266 | 0.072266 | 0.072266 | 0.0 | 4.34 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.05 Other | | 0.1565 | | | 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: 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 = 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 : 385503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385503 -1321.242 -1321.242 2070.4838 525.21501 -245.64628 5931.8827 -1321.242 0 385600 -1321.2615 -1321.2615 -149.70391 -152.88347 -316.98544 20.757179 -1321.2615 0 385700 -1321.2616 -1321.2616 -1.9761556 -0.15220665 -4.1083017 -1.6679585 -1321.2616 0 385800 -1321.2616 -1321.2616 0.42006527 0.84972529 0.87472932 -0.46425879 -1321.2616 0 385900 -1321.2616 -1321.2616 -0.033591312 0.03788362 0.14038077 -0.27903833 -1321.2616 0 385987 -1321.2616 -1321.2616 0.081296516 0.092801669 0.075297234 0.075790643 -1321.2616 0 Loop time of 1.29354 on 1 procs for 484 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 = -1321.24195642 -1321.26161696 -1321.26161696 Force two-norm initial, final = 6.31404 0.000145559 Force max component initial, final = 6.00735 9.4006e-05 Final line search alpha, max atom move = 1 9.4006e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94565 | 0.94565 | 0.94565 | 0.0 | 73.11 Neigh | 0.20144 | 0.20144 | 0.20144 | 0.0 | 15.57 Comm | 0.043571 | 0.043571 | 0.043571 | 0.0 | 3.37 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.05 Other | | 0.1021 | | | 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: 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 = 142 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385987 -1320.5485 -1320.5485 3472.4433 129.93458 198.14899 10089.246 -1320.5485 0 386000 -1320.5926 -1320.5926 1339.9348 1124.9499 932.581 1962.2735 -1320.5926 0 386100 -1320.602 -1320.602 -588.87502 -310.4805 -1541.367 85.222476 -1320.602 0 386200 -1320.603 -1320.603 -63.760241 -48.663203 -87.684201 -54.933318 -1320.603 0 386300 -1320.603 -1320.603 -9.9637961 -7.1010912 -10.673753 -12.116544 -1320.603 0 386400 -1320.603 -1320.603 1.6800991 1.1972941 0.75223109 3.0907722 -1320.603 0 386500 -1320.603 -1320.603 -0.19933577 -0.18663297 -0.20998493 -0.20138941 -1320.603 0 386600 -1320.603 -1320.603 0.064941188 0.08493658 0.034969164 0.07491782 -1320.603 0 386700 -1320.603 -1320.603 0.16395842 0.84954244 -0.048841633 -0.30882553 -1320.603 0 386800 -1320.603 -1320.603 -6.9778823e-06 -0.0070141341 -0.00064531351 0.007638514 -1320.603 0 386819 -1320.603 -1320.603 -0.00069952615 -0.00029082571 -0.0019049607 9.7207917e-05 -1320.603 0 Loop time of 2.26636 on 1 procs for 832 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 = -1320.54850646 -1320.60298532 -1320.60298532 Force two-norm initial, final = 10.6944 2.14519e-06 Force max component initial, final = 10.2197 1.93023e-06 Final line search alpha, max atom move = 1 1.93023e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4906 | 1.4906 | 1.4906 | 0.0 | 65.77 Neigh | 0.40464 | 0.40464 | 0.40464 | 0.0 | 17.85 Comm | 0.096799 | 0.096799 | 0.096799 | 0.0 | 4.27 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.05 Other | | 0.2729 | | | 12.04 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: 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 = 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 : 386819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386819 -1319.7277 -1319.7277 4239.6654 -377.74304 468.2593 12628.48 -1319.7277 0 386900 -1319.8076 -1319.8076 -167.66054 -202.68899 -111.79613 -188.49651 -1319.8076 0 387000 -1319.8092 -1319.8092 -55.513485 -96.47119 -98.172813 28.103549 -1319.8092 0 387100 -1319.8092 -1319.8092 2.6681244 -0.2264096 -3.9242076 12.154991 -1319.8092 0 387200 -1319.8092 -1319.8092 0.67196354 1.0923911 -1.1163336 2.0398331 -1319.8092 0 387300 -1319.8092 -1319.8092 0.077846678 0.12562556 0.26691713 -0.15900265 -1319.8092 0 387386 -1319.8092 -1319.8092 -0.10512313 -0.028905634 -0.17634603 -0.11011772 -1319.8092 0 Loop time of 2.00102 on 1 procs for 567 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.72772277 -1319.80920075 -1319.80920075 Force two-norm initial, final = 13.3905 0.000214579 Force max component initial, final = 12.7964 0.000178758 Final line search alpha, max atom move = 1 0.000178758 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3107 | 1.3107 | 1.3107 | 0.0 | 65.50 Neigh | 0.42525 | 0.42525 | 0.42525 | 0.0 | 21.25 Comm | 0.066757 | 0.066757 | 0.066757 | 0.0 | 3.34 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.015385 | 0.015385 | 0.015385 | 0.0 | 0.77 Other | | 0.1828 | | | 9.14 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 = 226 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 : 387386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387386 -1318.8912 -1318.8912 4578.0017 -548.76229 620.3718 13662.395 -1318.8912 0 387400 -1318.966 -1318.966 -1191.3946 129.27207 -3249.6299 -453.82595 -1318.966 0 387500 -1318.9827 -1318.9827 20.794811 -47.834522 90.968676 19.250277 -1318.9827 0 387600 -1318.9829 -1318.9829 -5.5449435 -4.8940936 -17.255453 5.514716 -1318.9829 0 387700 -1318.983 -1318.983 14.35574 42.650245 -29.826623 30.243599 -1318.983 0 387800 -1318.983 -1318.983 -0.37197815 -0.15155772 -1.7167579 0.75238116 -1318.983 0 387900 -1318.983 -1318.983 0.2439406 -0.37432451 0.6371489 0.46899739 -1318.983 0 388000 -1318.983 -1318.983 0.12007633 0.32848969 0.047738813 -0.015999522 -1318.983 0 388100 -1318.983 -1318.983 0.84010982 1.1450495 0.56724685 0.80803313 -1318.983 0 388200 -1318.983 -1318.983 -0.00085502352 -0.0024584391 -0.00080209185 0.00069546042 -1318.983 0 388300 -1318.983 -1318.983 -2.4996327e-05 -3.7518771e-05 -4.4362964e-05 6.8927534e-06 -1318.983 0 388338 -1318.983 -1318.983 -7.7784526e-06 -1.3523127e-05 -2.9594218e-06 -6.8528087e-06 -1318.983 0 Loop time of 2.12142 on 1 procs for 952 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 = -1318.89123023 -1318.98295588 -1318.98295588 Force two-norm initial, final = 14.4787 1.66516e-08 Force max component initial, final = 13.8501 1.37172e-08 Final line search alpha, max atom move = 1 1.37172e-08 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4911 | 1.4911 | 1.4911 | 0.0 | 70.29 Neigh | 0.34574 | 0.34574 | 0.34574 | 0.0 | 16.30 Comm | 0.082009 | 0.082009 | 0.082009 | 0.0 | 3.87 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.02 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.06 Other | | 0.2009 | | | 9.47 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: 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 = 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 : 388338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388338 -1318.1076 -1318.1076 4373.6351 -807.24492 643.33421 13284.816 -1318.1076 0 388400 -1318.1919 -1318.1919 116.6887 123.40016 116.39131 110.27463 -1318.1919 0 388500 -1318.1934 -1318.1934 -104.86283 -143.7114 -45.909933 -124.96716 -1318.1934 0 388600 -1318.1934 -1318.1934 -3.8157248 -3.393088 -6.658801 -1.3952853 -1318.1934 0 388700 -1318.1934 -1318.1934 1.8636588 3.5834118 0.34257719 1.6649873 -1318.1934 0 388800 -1318.1934 -1318.1934 2.2666799 -0.20471614 4.2054781 2.7992778 -1318.1934 0 388900 -1318.1934 -1318.1934 -0.62087128 0.56514075 -0.38400698 -2.0437476 -1318.1934 0 389000 -1318.1934 -1318.1934 -0.032326901 0.0036301962 -0.16273373 0.06212283 -1318.1934 0 389100 -1318.1934 -1318.1934 -0.0018997199 -0.023519575 -0.043370377 0.061190792 -1318.1934 0 389200 -1318.1934 -1318.1934 -5.772661e-05 -1.5597746e-05 -0.00010979805 -4.7784032e-05 -1318.1934 0 389300 -1318.1934 -1318.1934 9.4798293e-07 -5.8646274e-07 6.8900933e-06 -3.4596818e-06 -1318.1934 0 389383 -1318.1934 -1318.1934 -2.101944e-08 -8.1245208e-08 -5.7683168e-09 2.3955205e-08 -1318.1934 0 Loop time of 2.4971 on 1 procs for 1045 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.10759918 -1318.19343863 -1318.19343863 Force two-norm initial, final = 14.0891 1.05947e-10 Force max component initial, final = 13.4738 8.24489e-11 Final line search alpha, max atom move = 1 8.24489e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8518 | 1.8518 | 1.8518 | 0.0 | 74.16 Neigh | 0.32628 | 0.32628 | 0.32628 | 0.0 | 13.07 Comm | 0.086004 | 0.086004 | 0.086004 | 0.0 | 3.44 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0014663 | 0.0014663 | 0.0014663 | 0.0 | 0.06 Other | | 0.2313 | | | 9.26 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: 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 : 389383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389383 -1317.4102 -1317.4102 4004.8342 -885.35296 588.68792 12311.168 -1317.4102 0 389400 -1317.4726 -1317.4726 -488.05704 -523.3096 -743.71731 -197.1442 -1317.4726 0 389500 -1317.482 -1317.482 51.501447 -105.06856 165.54202 94.030881 -1317.482 0 389600 -1317.4823 -1317.4823 28.798409 44.743385 52.978807 -11.326963 -1317.4823 0 389700 -1317.4823 -1317.4823 -0.58769008 -9.9741577 4.2070603 4.0040271 -1317.4823 0 389800 -1317.4823 -1317.4823 1.0896943 -1.4569961 4.0089306 0.71714834 -1317.4823 0 389900 -1317.4823 -1317.4823 -0.29661573 0.77925689 -1.4707744 -0.19832967 -1317.4823 0 390000 -1317.4823 -1317.4823 -0.19845928 -0.26669921 0.42182949 -0.75050812 -1317.4823 0 390100 -1317.4823 -1317.4823 0.014542177 -0.089801772 0.10172717 0.031701129 -1317.4823 0 390200 -1317.4823 -1317.4823 -0.00094667391 -0.0010303535 -0.00097605815 -0.00083361012 -1317.4823 0 390218 -1317.4823 -1317.4823 -0.00081837492 0.01893391 -0.020016372 -0.0013726624 -1317.4823 0 Loop time of 2.07958 on 1 procs for 835 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.41016307 -1317.48231605 -1317.48231605 Force two-norm initial, final = 13.0475 2.81441e-05 Force max component initial, final = 12.4923 2.0319e-05 Final line search alpha, max atom move = 1 2.0319e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3906 | 1.3906 | 1.3906 | 0.0 | 66.87 Neigh | 0.43252 | 0.43252 | 0.43252 | 0.0 | 20.80 Comm | 0.10793 | 0.10793 | 0.10793 | 0.0 | 5.19 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.04 Other | | 0.1474 | | | 7.09 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: 59689 ave 59689 max 59689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59689 Ave neighs/atom = 514.56 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 : 390218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390218 -1316.8134 -1316.8134 3436.0527 -878.15192 571.67934 10614.631 -1316.8134 0 390300 -1316.8681 -1316.8681 -422.72789 -531.87185 -299.30723 -437.0046 -1316.8681 0 390400 -1316.8685 -1316.8685 5.2918062 10.607226 7.7762171 -2.508024 -1316.8685 0 390500 -1316.8685 -1316.8685 -2.5099208 -4.7218398 -4.5331547 1.7252322 -1316.8685 0 390600 -1316.8685 -1316.8685 -0.55463792 -0.50842681 -0.85943069 -0.29605626 -1316.8685 0 390700 -1316.8685 -1316.8685 -0.45141734 -0.84520652 -0.13108896 -0.37795654 -1316.8685 0 390800 -1316.8685 -1316.8685 0.041831956 0.14913394 -0.054767022 0.031128948 -1316.8685 0 390900 -1316.8685 -1316.8685 0.015218312 0.053853255 0.016634517 -0.024832836 -1316.8685 0 390945 -1316.8685 -1316.8685 -0.034718798 -0.059043794 -0.010894297 -0.034218302 -1316.8685 0 Loop time of 1.7689 on 1 procs for 727 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.81342627 -1316.8685238 -1316.8685238 Force two-norm initial, final = 11.267 7.04802e-05 Force max component initial, final = 10.7757 5.99675e-05 Final line search alpha, max atom move = 1 5.99675e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2764 | 1.2764 | 1.2764 | 0.0 | 72.16 Neigh | 0.30633 | 0.30633 | 0.30633 | 0.0 | 17.32 Comm | 0.050095 | 0.050095 | 0.050095 | 0.0 | 2.83 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.05 Other | | 0.135 | | | 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: 59655 ave 59655 max 59655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59655 Ave neighs/atom = 514.267 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 : 390945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390945 -1316.3205 -1316.3205 2859.8609 -820.04845 501.4961 8898.135 -1316.3205 0 391000 -1316.3576 -1316.3576 -711.69587 -261.97956 -971.54297 -901.56507 -1316.3576 0 391100 -1316.3591 -1316.3591 -8.9801837 -14.278385 -5.5621162 -7.1000496 -1316.3591 0 391200 -1316.3592 -1316.3592 5.5606166 5.6181477 3.3872372 7.6764649 -1316.3592 0 391300 -1316.3592 -1316.3592 0.052235657 -0.066108393 0.25058258 -0.027767215 -1316.3592 0 391400 -1316.3592 -1316.3592 -1.1098199 -1.6169944 -0.5621085 -1.1503568 -1316.3592 0 391500 -1316.3592 -1316.3592 -0.11482709 -0.2943757 0.2848203 -0.33492587 -1316.3592 0 391600 -1316.3592 -1316.3592 -0.081484034 0.58735199 -0.30258281 -0.52922128 -1316.3592 0 391666 -1316.3592 -1316.3592 0.23705293 0.46754703 0.28970956 -0.046097801 -1316.3592 0 Loop time of 1.57111 on 1 procs for 721 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 = -1316.3204713 -1316.35915415 -1316.35915415 Force two-norm initial, final = 9.44831 0.000582066 Force max component initial, final = 9.0368 0.000475019 Final line search alpha, max atom move = 1 0.000475019 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1686 | 1.1686 | 1.1686 | 0.0 | 74.38 Neigh | 0.19249 | 0.19249 | 0.19249 | 0.0 | 12.25 Comm | 0.069904 | 0.069904 | 0.069904 | 0.0 | 4.45 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.06 Other | | 0.1391 | | | 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: 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 = 160 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391666 -1315.9293 -1315.9293 2267.0335 -656.71476 365.12155 7092.6938 -1315.9293 0 391700 -1315.9524 -1315.9524 74.917741 15.34546 51.824148 157.58361 -1315.9524 0 391800 -1315.9541 -1315.9541 47.39539 97.284733 28.321717 16.57972 -1315.9541 0 391900 -1315.9542 -1315.9542 -2.1284065 -13.703531 14.595614 -7.2773026 -1315.9542 0 392000 -1315.9542 -1315.9542 0.0054037088 -3.2142253 1.1052882 2.1251482 -1315.9542 0 392100 -1315.9542 -1315.9542 -0.031658285 0.019582276 -0.04697967 -0.067577462 -1315.9542 0 392200 -1315.9542 -1315.9542 -0.16659007 -0.33356864 -0.034834466 -0.1313671 -1315.9542 0 392300 -1315.9542 -1315.9542 -0.023372111 -0.024043098 -0.0033933218 -0.042679914 -1315.9542 0 392400 -1315.9542 -1315.9542 -0.00035668538 0.011443093 -0.025783192 0.013270043 -1315.9542 0 392500 -1315.9542 -1315.9542 -5.5197018e-06 -2.7898273e-05 1.1889207e-05 -5.5003922e-07 -1315.9542 0 392549 -1315.9542 -1315.9542 8.6438896e-05 0.00011072392 8.9643899e-05 5.8948864e-05 -1315.9542 0 Loop time of 2.96761 on 1 procs for 883 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.92934242 -1315.95415927 -1315.95415927 Force two-norm initial, final = 7.52713 1.58719e-07 Force max component initial, final = 7.20571 1.12523e-07 Final line search alpha, max atom move = 1 1.12523e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1159 | 2.1159 | 2.1159 | 0.0 | 71.30 Neigh | 0.39018 | 0.39018 | 0.39018 | 0.0 | 13.15 Comm | 0.16517 | 0.16517 | 0.16517 | 0.0 | 5.57 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.03 Other | | 0.2951 | | | 9.95 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: 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 = 164 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392549 -1315.6384 -1315.6384 1640.4246 -590.98127 248.67954 5263.5755 -1315.6384 0 392600 -1315.6517 -1315.6517 -217.11753 -137.5975 -564.28738 50.532298 -1315.6517 0 392700 -1315.6522 -1315.6522 -71.023504 -54.240598 -51.734377 -107.09554 -1315.6522 0 392800 -1315.6522 -1315.6522 -9.5671905 -25.193741 5.5791227 -9.086953 -1315.6522 0 392900 -1315.6522 -1315.6522 0.39564514 0.8030781 0.75849621 -0.37463888 -1315.6522 0 393000 -1315.6522 -1315.6522 -0.011347431 0.38470893 -0.52548178 0.10673056 -1315.6522 0 393100 -1315.6522 -1315.6522 0.13499623 0.10191768 0.013029898 0.29004111 -1315.6522 0 393200 -1315.6522 -1315.6522 0.031704085 -0.14668947 0.10805906 0.13374266 -1315.6522 0 393300 -1315.6522 -1315.6522 -0.0020972317 -0.030833028 0.014674936 0.0098663974 -1315.6522 0 393400 -1315.6522 -1315.6522 0.00014131085 0.0015705097 2.4220553e-05 -0.0011707977 -1315.6522 0 393423 -1315.6522 -1315.6522 -2.6799952e-06 1.872832e-05 8.827348e-06 -3.5595653e-05 -1315.6522 0 Loop time of 1.97211 on 1 procs for 874 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.63835434 -1315.65223437 -1315.65223437 Force two-norm initial, final = 5.59474 9.50681e-08 Force max component initial, final = 5.34896 3.61729e-08 Final line search alpha, max atom move = 1 3.61729e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4593 | 1.4593 | 1.4593 | 0.0 | 73.99 Neigh | 0.23648 | 0.23648 | 0.23648 | 0.0 | 11.99 Comm | 0.055273 | 0.055273 | 0.055273 | 0.0 | 2.80 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.05 Other | | 0.2199 | | | 11.15 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: 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 = 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 : 393423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393423 -1315.445 -1315.445 1094.547 -392.67812 176.75837 3499.5607 -1315.445 0 393500 -1315.4511 -1315.4511 -43.61894 33.703158 46.627669 -211.18765 -1315.4511 0 393600 -1315.4512 -1315.4512 4.6669654 -54.697777 58.6204 10.078274 -1315.4512 0 393700 -1315.4512 -1315.4512 1.6925346 -0.81552792 3.8686186 2.0245133 -1315.4512 0 393800 -1315.4512 -1315.4512 1.9059832 2.4985878 1.5011466 1.7182151 -1315.4512 0 393900 -1315.4512 -1315.4512 -0.12857106 -0.057055504 -0.51008925 0.18143157 -1315.4512 0 393953 -1315.4512 -1315.4512 -0.025110785 0.013516287 0.10357828 -0.19242693 -1315.4512 0 Loop time of 1.82991 on 1 procs for 530 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 = -1315.44500208 -1315.45121245 -1315.45121245 Force two-norm initial, final = 3.71911 0.000381214 Force max component initial, final = 3.55708 0.000195589 Final line search alpha, max atom move = 1 0.000195589 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3893 | 1.3893 | 1.3893 | 0.0 | 75.92 Neigh | 0.22016 | 0.22016 | 0.22016 | 0.0 | 12.03 Comm | 0.047919 | 0.047919 | 0.047919 | 0.0 | 2.62 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.04 Other | | 0.1718 | | | 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: 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 = 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 : 393953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393953 -1315.3476 -1315.3476 608.9778 -112.34335 111.95351 1827.3232 -1315.3476 0 394000 -1315.3492 -1315.3492 18.746638 9.534081 35.626139 11.079692 -1315.3492 0 394100 -1315.3492 -1315.3492 -0.30276554 -5.1027486 -0.5335419 4.7279939 -1315.3492 0 394200 -1315.3492 -1315.3492 -3.8656475 -6.0071706 -1.9060932 -3.6836786 -1315.3492 0 394300 -1315.3492 -1315.3492 0.35127587 0.46981665 0.23248776 0.35152322 -1315.3492 0 394400 -1315.3492 -1315.3492 -0.0036259973 -0.012112496 -0.014512161 0.015746665 -1315.3492 0 394500 -1315.3492 -1315.3492 5.5059116e-07 3.5451879e-06 6.4643614e-07 -2.5398506e-06 -1315.3492 0 394600 -1315.3492 -1315.3492 1.7219114e-07 4.8492949e-09 -1.1891973e-06 1.7009214e-06 -1315.3492 0 394657 -1315.3492 -1315.3492 -2.002479e-08 -3.3771095e-07 2.2328898e-07 5.4347597e-08 -1315.3492 0 Loop time of 2.27785 on 1 procs for 704 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 = -1315.34757052 -1315.349226 -1315.349226 Force two-norm initial, final = 1.93123 4.22792e-10 Force max component initial, final = 1.85762 3.43338e-10 Final line search alpha, max atom move = 1 3.43338e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8063 | 1.8063 | 1.8063 | 0.0 | 79.30 Neigh | 0.22406 | 0.22406 | 0.22406 | 0.0 | 9.84 Comm | 0.042699 | 0.042699 | 0.042699 | 0.0 | 1.87 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.04 Other | | 0.2038 | | | 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: 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 = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394657 -1315.345 -1315.345 -7.0975287 -46.799823 -5.677751 31.184988 -1315.345 0 394700 -1315.345 -1315.345 0.37659168 0.42217104 0.75893231 -0.051328318 -1315.345 0 394800 -1315.345 -1315.345 0.10603394 0.061800839 0.26585272 -0.0095517342 -1315.345 0 394900 -1315.345 -1315.345 0.2760766 0.43262194 0.13989307 0.25571479 -1315.345 0 395000 -1315.345 -1315.345 0.091709149 0.13754514 0.031864063 0.10571825 -1315.345 0 395100 -1315.345 -1315.345 0.00063170799 -0.002134855 0.0038305776 0.00019940145 -1315.345 0 395200 -1315.345 -1315.345 4.6947202e-07 3.153854e-07 6.2314152e-07 4.6988914e-07 -1315.345 0 395259 -1315.345 -1315.345 1.4862697e-08 8.4827699e-08 -8.2906845e-08 4.2667236e-08 -1315.345 0 Loop time of 1.37994 on 1 procs for 602 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.34501946 -1315.3450217 -1315.3450217 Force two-norm initial, final = 0.0612581 1.28751e-10 Force max component initial, final = 0.0475796 8.62412e-11 Final line search alpha, max atom move = 1 8.62412e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1722 | 1.1722 | 1.1722 | 0.0 | 84.94 Neigh | 0.025367 | 0.025367 | 0.025367 | 0.0 | 1.84 Comm | 0.047277 | 0.047277 | 0.047277 | 0.0 | 3.43 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.05 Other | | 0.1342 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 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 : 395259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395259 -1315.4376 -1315.4376 -451.97916 234.60156 -54.651386 -1535.8877 -1315.4376 0 395300 -1315.4388 -1315.4388 -113.73209 -19.405226 -203.02649 -118.76456 -1315.4388 0 395400 -1315.4389 -1315.4389 -14.253725 0.15396491 -40.587769 -2.3273713 -1315.4389 0 395500 -1315.4389 -1315.4389 0.070800842 0.035446796 -0.22813227 0.405088 -1315.4389 0 395600 -1315.4389 -1315.4389 0.56861883 0.74770945 0.56529011 0.39285694 -1315.4389 0 395657 -1315.4389 -1315.4389 -0.044057937 -0.064612125 -0.041395294 -0.026166394 -1315.4389 0 Loop time of 1.04676 on 1 procs for 398 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 = -1315.43764433 -1315.43892292 -1315.43892292 Force two-norm initial, final = 1.64038 0.000113031 Force max component initial, final = 1.56148 6.56839e-05 Final line search alpha, max atom move = 1 6.56839e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68115 | 0.68115 | 0.68115 | 0.0 | 65.07 Neigh | 0.2262 | 0.2262 | 0.2262 | 0.0 | 21.61 Comm | 0.041879 | 0.041879 | 0.041879 | 0.0 | 4.00 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.04 Other | | 0.09697 | | | 9.26 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: 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 = 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 : 395657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395657 -1315.6257 -1315.6257 -989.44932 350.64755 -157.72333 -3161.2722 -1315.6257 0 395700 -1315.6309 -1315.6309 253.75081 336.84262 204.60488 219.80495 -1315.6309 0 395800 -1315.6312 -1315.6312 -1.8109569 -21.521509 -26.809212 42.89785 -1315.6312 0 395900 -1315.6312 -1315.6312 -1.7948512 -1.7590459 -6.9381113 3.3126036 -1315.6312 0 396000 -1315.6312 -1315.6312 -0.15802568 1.5709127 0.001163911 -2.0461536 -1315.6312 0 396100 -1315.6312 -1315.6312 0.057130284 -3.4699935e-05 0.18929851 -0.017872961 -1315.6312 0 396200 -1315.6312 -1315.6312 -0.0025399773 -0.0026701559 -0.0011452804 -0.0038044956 -1315.6312 0 396300 -1315.6312 -1315.6312 8.5179141e-07 2.8601362e-06 -7.4900183e-06 7.1852563e-06 -1315.6312 0 396400 -1315.6312 -1315.6312 7.4159682e-07 1.0158791e-06 5.2010635e-07 6.8880506e-07 -1315.6312 0 396467 -1315.6312 -1315.6312 1.70433e-08 -4.8558595e-08 -7.4554545e-09 1.0714395e-07 -1315.6312 0 Loop time of 1.3377 on 1 procs for 810 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 = -1315.62573037 -1315.63116532 -1315.63116532 Force two-norm initial, final = 3.35845 1.2853e-10 Force max component initial, final = 3.21374 1.08922e-10 Final line search alpha, max atom move = 1 1.08922e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0139 | 1.0139 | 1.0139 | 0.0 | 75.80 Neigh | 0.14843 | 0.14843 | 0.14843 | 0.0 | 11.10 Comm | 0.051621 | 0.051621 | 0.051621 | 0.0 | 3.86 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.07 Other | | 0.1227 | | | 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: 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 = 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 : 396467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396467 -1315.9113 -1315.9113 -1486.1666 482.02355 -223.52826 -4716.9952 -1315.9113 0 396500 -1315.9227 -1315.9227 -71.252938 -220.06551 292.11356 -285.80686 -1315.9227 0 396600 -1315.9236 -1315.9236 -13.847576 41.356574 -60.813312 -22.085991 -1315.9236 0 396700 -1315.9236 -1315.9236 -4.3744797 -14.301701 0.34469595 0.83356606 -1315.9236 0 396800 -1315.9236 -1315.9236 1.4992387 2.5016841 1.0104057 0.98562611 -1315.9236 0 396900 -1315.9236 -1315.9236 0.011736123 0.097504099 -0.061602366 -0.00069336289 -1315.9236 0 397000 -1315.9236 -1315.9236 0.0031863743 0.011035457 -0.0011469332 -0.00032940061 -1315.9236 0 397100 -1315.9236 -1315.9236 -3.4358909e-05 0.00053763157 -0.00035040391 -0.00029030439 -1315.9236 0 397200 -1315.9236 -1315.9236 -1.8936795e-06 -9.6963849e-07 -1.5791219e-06 -3.132278e-06 -1315.9236 0 397266 -1315.9236 -1315.9236 -5.7683601e-08 1.4555057e-07 -1.0867176e-06 7.6811623e-07 -1315.9236 0 Loop time of 2.13173 on 1 procs for 799 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.91127209 -1315.92362626 -1315.92362626 Force two-norm initial, final = 5.00709 1.40022e-09 Force max component initial, final = 4.79463 1.1044e-09 Final line search alpha, max atom move = 1 1.1044e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4691 | 1.4691 | 1.4691 | 0.0 | 68.91 Neigh | 0.40401 | 0.40401 | 0.40401 | 0.0 | 18.95 Comm | 0.08537 | 0.08537 | 0.08537 | 0.0 | 4.00 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.05 Other | | 0.1721 | | | 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 196 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397266 -1316.2967 -1316.2967 -1994.6798 558.80559 -315.47832 -6227.3666 -1316.2967 0 397300 -1316.317 -1316.317 -55.11626 -7.1169168 -114.91458 -43.317281 -1316.317 0 397400 -1316.3187 -1316.3187 -54.901191 -30.604383 -97.779978 -36.319213 -1316.3187 0 397500 -1316.3187 -1316.3187 -0.68705258 -14.355248 -6.8989651 19.193056 -1316.3187 0 397600 -1316.3187 -1316.3187 -0.47951842 -0.9663388 0.29291931 -0.76513577 -1316.3187 0 397700 -1316.3187 -1316.3187 0.19495997 -0.14824322 0.61940719 0.11371594 -1316.3187 0 397800 -1316.3187 -1316.3187 0.15336885 -0.20474947 0.81095147 -0.14609544 -1316.3187 0 397900 -1316.3187 -1316.3187 0.035045177 0.068294055 0.10556462 -0.068723148 -1316.3187 0 397960 -1316.3187 -1316.3187 0.026483497 0.10945621 0.054025299 -0.084031014 -1316.3187 0 Loop time of 1.3123 on 1 procs for 694 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.2967481 -1316.31874155 -1316.31874155 Force two-norm initial, final = 6.60526 0.00015757 Force max component initial, final = 6.32855 0.000111201 Final line search alpha, max atom move = 1 0.000111201 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91426 | 0.91426 | 0.91426 | 0.0 | 69.67 Neigh | 0.22133 | 0.22133 | 0.22133 | 0.0 | 16.87 Comm | 0.046935 | 0.046935 | 0.046935 | 0.0 | 3.58 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.06 Other | | 0.1288 | | | 9.81 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: 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 = 165 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 : 397960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397960 -1316.7841 -1316.7841 -2489.1879 663.75453 -421.67112 -7709.647 -1316.7841 0 398000 -1316.8165 -1316.8165 -191.80088 -546.85944 -1133.7104 1105.1672 -1316.8165 0 398100 -1316.8183 -1316.8183 41.810905 56.578314 -2.6795162 71.533919 -1316.8183 0 398200 -1316.8183 -1316.8183 2.1070457 3.5021713 2.8884398 -0.06947395 -1316.8183 0 398300 -1316.8183 -1316.8183 -4.944396 18.219393 -18.759565 -14.293016 -1316.8183 0 398382 -1316.8183 -1316.8183 0.16704877 0.18355203 0.39225922 -0.074664955 -1316.8183 0 Loop time of 1.16523 on 1 procs for 422 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.78413673 -1316.818326 -1316.818326 Force two-norm initial, final = 8.17542 0.000672438 Force max component initial, final = 7.83276 0.000398401 Final line search alpha, max atom move = 1 0.000398401 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68364 | 0.68364 | 0.68364 | 0.0 | 58.67 Neigh | 0.32824 | 0.32824 | 0.32824 | 0.0 | 28.17 Comm | 0.037395 | 0.037395 | 0.037395 | 0.0 | 3.21 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.04 Other | | 0.1154 | | | 9.90 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: 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 = 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 : 398382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398382 -1317.374 -1317.374 -2938.3614 685.06083 -490.02717 -9010.1178 -1317.374 0 398400 -1317.4147 -1317.4147 -783.1108 -492.38741 -1449.2612 -407.68377 -1317.4147 0 398500 -1317.422 -1317.422 81.97038 -63.728919 -266.43463 576.07469 -1317.422 0 398600 -1317.4223 -1317.4223 -13.610669 -18.218549 -30.377823 7.7643659 -1317.4223 0 398700 -1317.4223 -1317.4223 1.4873189 0.5077606 4.3570176 -0.40282139 -1317.4223 0 398800 -1317.4223 -1317.4223 1.816912 5.0704545 0.52809442 -0.14781298 -1317.4223 0 398900 -1317.4223 -1317.4223 -2.3847233 -3.3762931 -2.4922696 -1.2856073 -1317.4223 0 399000 -1317.4223 -1317.4223 0.26564952 0.050203471 0.17827136 0.56847373 -1317.4223 0 399100 -1317.4223 -1317.4223 -0.049406832 0.012025686 -0.037809808 -0.12243637 -1317.4223 0 399200 -1317.4223 -1317.4223 -0.041478305 0.026526589 -0.046950945 -0.10401056 -1317.4223 0 399201 -1317.4223 -1317.4223 -0.033900437 -0.14580389 -0.17473484 0.21883741 -1317.4223 0 Loop time of 1.7715 on 1 procs for 819 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 = -1317.37404599 -1317.42228705 -1317.42228705 Force two-norm initial, final = 9.55283 0.00034872 Force max component initial, final = 9.15087 0.000222259 Final line search alpha, max atom move = 1 0.000222259 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2797 | 1.2797 | 1.2797 | 0.0 | 72.24 Neigh | 0.29422 | 0.29422 | 0.29422 | 0.0 | 16.61 Comm | 0.058795 | 0.058795 | 0.058795 | 0.0 | 3.32 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.05 Other | | 0.1377 | | | 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: 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 = 242 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 : 399201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399201 -1318.0616 -1318.0616 -3329.0991 707.08972 -537.66603 -10156.721 -1318.0616 0 399300 -1318.1225 -1318.1225 -113.64829 -84.534013 -236.83111 -19.579748 -1318.1225 0 399400 -1318.124 -1318.124 -34.505363 -1.8966168 -91.742217 -9.8772548 -1318.124 0 399500 -1318.124 -1318.124 -1.1371158 -0.60940936 -2.2892948 -0.51264311 -1318.124 0 399600 -1318.124 -1318.124 -0.11833459 0.37454773 -0.58658194 -0.14296955 -1318.124 0 399700 -1318.124 -1318.124 -0.15745638 0.03742753 -0.30007387 -0.2097228 -1318.124 0 399710 -1318.124 -1318.124 0.13166311 0.025929872 0.15031154 0.21874792 -1318.124 0 Loop time of 1.17397 on 1 procs for 509 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.06161953 -1318.12404392 -1318.12404392 Force two-norm initial, final = 10.7672 0.000326068 Force max component initial, final = 10.3112 0.000222081 Final line search alpha, max atom move = 1 0.000222081 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76566 | 0.76566 | 0.76566 | 0.0 | 65.22 Neigh | 0.25146 | 0.25146 | 0.25146 | 0.0 | 21.42 Comm | 0.067083 | 0.067083 | 0.067083 | 0.0 | 5.71 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.05 Other | | 0.08904 | | | 7.58 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: 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 = 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 : 399710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399710 -1318.8314 -1318.8314 -3615.8403 668.55871 -532.73267 -10983.347 -1318.8314 0 399800 -1318.9047 -1318.9047 -184.02411 -210.09616 -367.15547 25.179303 -1318.9047 0 399900 -1318.9059 -1318.9059 -2.9255487 28.894994 -50.04664 12.374999 -1318.9059 0 400000 -1318.906 -1318.906 -9.7508167 -3.7287447 -2.9410696 -22.582636 -1318.906 0 400100 -1318.906 -1318.906 1.0530921 -3.3879671 -1.9597109 8.5069544 -1318.906 0 400200 -1318.906 -1318.906 0.50362859 -0.30086377 0.53452444 1.2772251 -1318.906 0 400300 -1318.906 -1318.906 -0.077414153 0.52183069 -0.065916668 -0.68815648 -1318.906 0 400400 -1318.906 -1318.906 -0.039986835 -0.043094144 0.55680418 -0.63367054 -1318.906 0 400500 -1318.906 -1318.906 0.031100056 0.0078483389 0.057537934 0.027913896 -1318.906 0 400600 -1318.906 -1318.906 0.00012070263 -3.2512022e-06 0.0003275664 3.7792683e-05 -1318.906 0 400700 -1318.906 -1318.906 7.8677375e-05 7.1493089e-05 -2.414852e-06 0.00016695389 -1318.906 0 400800 -1318.906 -1318.906 3.0199016e-06 8.3462896e-06 -3.5531426e-06 4.2665578e-06 -1318.906 0 400900 -1318.906 -1318.906 -3.8729801e-08 -3.0365697e-08 -1.9359171e-07 1.07768e-07 -1318.906 0 400917 -1318.906 -1318.906 3.514993e-08 2.6267899e-08 5.9151458e-08 2.0030432e-08 -1318.906 0 Loop time of 3.88364 on 1 procs for 1207 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.83144577 -1318.90599751 -1318.90599751 Force two-norm initial, final = 11.6401 7.38881e-11 Force max component initial, final = 11.1454 5.99991e-11 Final line search alpha, max atom move = 1 5.99991e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9931 | 2.9931 | 2.9931 | 0.0 | 77.07 Neigh | 0.37099 | 0.37099 | 0.37099 | 0.0 | 9.55 Comm | 0.13574 | 0.13574 | 0.13574 | 0.0 | 3.50 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 0.04 Other | | 0.382 | | | 9.84 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: 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 = 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 : 400917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400917 -1319.65 -1319.65 -3715.0475 547.41267 -479.62729 -11212.928 -1319.65 0 401000 -1319.7284 -1319.7284 29.522537 -5.9372054 32.085444 62.419372 -1319.7284 0 401100 -1319.7299 -1319.7299 28.80946 108.17101 11.590884 -33.333514 -1319.7299 0 401200 -1319.73 -1319.73 5.2412822 37.142832 -12.667109 -8.7518762 -1319.73 0 401300 -1319.73 -1319.73 -1.4050816 -0.44580367 -1.4473757 -2.3220656 -1319.73 0 401400 -1319.73 -1319.73 -10.319024 -11.2969 -8.8553611 -10.804811 -1319.73 0 401500 -1319.73 -1319.73 -0.46484995 0.23900897 -1.5539633 -0.079595587 -1319.73 0 401600 -1319.73 -1319.73 -0.10449697 0.21842117 -1.020065 0.48815289 -1319.73 0 401700 -1319.73 -1319.73 -0.055111488 -0.022098233 -0.051497516 -0.091738715 -1319.73 0 401724 -1319.73 -1319.73 -0.0079885553 -0.013579395 -0.03432352 0.02393725 -1319.73 0 Loop time of 3.00536 on 1 procs for 807 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.65004431 -1319.72996515 -1319.72996515 Force two-norm initial, final = 11.8856 4.47074e-05 Force max component initial, final = 11.3729 3.47988e-05 Final line search alpha, max atom move = 1 3.47988e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0489 | 2.0489 | 2.0489 | 0.0 | 68.17 Neigh | 0.58472 | 0.58472 | 0.58472 | 0.0 | 19.46 Comm | 0.11257 | 0.11257 | 0.11257 | 0.0 | 3.75 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.04 Other | | 0.2578 | | | 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: 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 = 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 : 401724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401724 -1320.4558 -1320.4558 -3569.9203 297.12856 -330.41349 -10676.476 -1320.4558 0 401800 -1320.5281 -1320.5281 51.559707 663.42437 -848.997 340.25175 -1320.5281 0 401900 -1320.5292 -1320.5292 16.880639 44.164009 -13.209384 19.687291 -1320.5292 0 402000 -1320.5292 -1320.5292 -1.9607533 -5.3813103 9.6861806 -10.18713 -1320.5292 0 402100 -1320.5292 -1320.5292 7.0302274 8.612721 6.5003405 5.9776207 -1320.5292 0 402200 -1320.5292 -1320.5292 -0.079443731 0.11009583 0.041789686 -0.39021671 -1320.5292 0 402300 -1320.5292 -1320.5292 -0.54318986 -0.63975951 -0.79387747 -0.19593259 -1320.5292 0 402400 -1320.5292 -1320.5292 0.24826695 0.29802841 0.11319639 0.33357604 -1320.5292 0 402500 -1320.5292 -1320.5292 0.023336745 0.024742101 0.0098589763 0.035409157 -1320.5292 0 402600 -1320.5292 -1320.5292 3.6972748e-05 -0.00039757236 0.00026517406 0.00024331654 -1320.5292 0 402700 -1320.5292 -1320.5292 2.9342197e-06 6.4124457e-06 1.2048205e-05 -9.6579913e-06 -1320.5292 0 402800 -1320.5292 -1320.5292 9.8188289e-08 1.3017125e-08 1.5611619e-07 1.2543155e-07 -1320.5292 0 402877 -1320.5292 -1320.5292 4.8188483e-08 2.8586216e-08 3.5770198e-08 8.0209035e-08 -1320.5292 0 Loop time of 3.84095 on 1 procs for 1153 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 = -1320.45583077 -1320.52917779 -1320.52917779 Force two-norm initial, final = 11.3111 1.1598e-10 Force max component initial, final = 10.8236 8.13206e-11 Final line search alpha, max atom move = 1 8.13206e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7573 | 2.7573 | 2.7573 | 0.0 | 71.79 Neigh | 0.4808 | 0.4808 | 0.4808 | 0.0 | 12.52 Comm | 0.19152 | 0.19152 | 0.19152 | 0.0 | 4.99 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 0.04 Other | | 0.4094 | | | 10.66 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: 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 = 198 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 : 402877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402877 -1321.1518 -1321.1518 -3077.5781 -64.145639 -123.55204 -9045.0367 -1321.1518 0 402900 -1321.1975 -1321.1975 -16.297432 -859.6475 86.941716 723.81349 -1321.1975 0 403000 -1321.2033 -1321.2033 -266.3632 -561.78814 -80.899636 -156.40182 -1321.2033 0 403100 -1321.2035 -1321.2035 -90.978769 -38.522506 -113.37011 -121.04369 -1321.2035 0 403200 -1321.2036 -1321.2036 -7.0474031 21.985682 -57.094393 13.966501 -1321.2036 0 403300 -1321.2036 -1321.2036 0.24239943 0.67726955 1.1321232 -1.0821945 -1321.2036 0 403400 -1321.2036 -1321.2036 0.028779177 -0.056538753 0.091843017 0.051033268 -1321.2036 0 403500 -1321.2036 -1321.2036 0.023224576 0.080005664 -0.0023230103 -0.0080089262 -1321.2036 0 403600 -1321.2036 -1321.2036 0.00066441744 0.001608631 0.0019817506 -0.0015971293 -1321.2036 0 403700 -1321.2036 -1321.2036 2.1281015e-05 2.5120121e-05 1.7447478e-05 2.1275447e-05 -1321.2036 0 403775 -1321.2036 -1321.2036 -1.9837464e-08 -2.140881e-08 -1.6770808e-08 -2.1332773e-08 -1321.2036 0 Loop time of 2.48428 on 1 procs for 898 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.15178478 -1321.2035678 -1321.2035678 Force two-norm initial, final = 9.57449 5.19774e-11 Force max component initial, final = 9.16562 2.1684e-11 Final line search alpha, max atom move = 1 2.1684e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7485 | 1.7485 | 1.7485 | 0.0 | 70.38 Neigh | 0.39087 | 0.39087 | 0.39087 | 0.0 | 15.73 Comm | 0.075833 | 0.075833 | 0.075833 | 0.0 | 3.05 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.05 Other | | 0.2676 | | | 10.77 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: 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 = 226 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 : 403775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403775 -1321.6144 -1321.6144 -2000.7318 -398.89398 195.8157 -5799.1172 -1321.6144 0 403800 -1321.6334 -1321.6334 -583.80264 -255.34408 -1242.4491 -253.61468 -1321.6334 0 403900 -1321.6354 -1321.6354 39.052726 139.27922 -35.692646 13.571603 -1321.6354 0 404000 -1321.6355 -1321.6355 -10.785374 5.4955058 -13.31521 -24.536419 -1321.6355 0 404100 -1321.6355 -1321.6355 -11.856026 -19.302938 -12.033036 -4.2321046 -1321.6355 0 404200 -1321.6355 -1321.6355 -0.11337866 -0.59326243 -0.61554128 0.86866772 -1321.6355 0 404300 -1321.6355 -1321.6355 0.067061691 1.1996296 -0.47806848 -0.52037606 -1321.6355 0 404400 -1321.6355 -1321.6355 -0.039153874 0.012962733 -0.10907523 -0.021349124 -1321.6355 0 404500 -1321.6355 -1321.6355 -0.0047119651 -0.0064807524 -0.0036624859 -0.0039926569 -1321.6355 0 404600 -1321.6355 -1321.6355 -4.045084e-06 -3.8981523e-05 1.4933056e-05 1.1913215e-05 -1321.6355 0 404700 -1321.6355 -1321.6355 3.4812909e-08 6.7507409e-08 2.7374143e-08 9.5571748e-09 -1321.6355 0 404721 -1321.6355 -1321.6355 -4.5780547e-09 -1.3453642e-08 1.4502384e-08 -1.4782906e-08 -1321.6355 0 Loop time of 2.37665 on 1 procs for 946 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.61439721 -1321.63553892 -1321.63553892 Force two-norm initial, final = 6.16174 3.7378e-11 Force max component initial, final = 5.87431 1.49754e-11 Final line search alpha, max atom move = 1 1.49754e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7739 | 1.7739 | 1.7739 | 0.0 | 74.64 Neigh | 0.24485 | 0.24485 | 0.24485 | 0.0 | 10.30 Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 4.24 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.05 Other | | 0.2556 | | | 10.76 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: 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 = 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 : 404721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404721 -1321.7363 -1321.7363 -513.56219 -807.13038 647.40024 -1380.9564 -1321.7363 0 404800 -1321.7374 -1321.7374 -36.837771 -122.99071 37.251738 -24.774344 -1321.7374 0 404900 -1321.7374 -1321.7374 4.7362271 3.0428285 15.624639 -4.4587861 -1321.7374 0 405000 -1321.7374 -1321.7374 -2.6639536 -3.1020251 -7.6680648 2.7782291 -1321.7374 0 405100 -1321.7374 -1321.7374 -0.032747919 0.8381268 -1.274123 0.33775242 -1321.7374 0 405200 -1321.7374 -1321.7374 0.017135565 0.1007808 0.014556696 -0.063930805 -1321.7374 0 405300 -1321.7374 -1321.7374 0.0296038 0.074922909 -0.037863161 0.051751652 -1321.7374 0 405400 -1321.7374 -1321.7374 0.10416404 0.095121906 -0.067762343 0.28513257 -1321.7374 0 405500 -1321.7374 -1321.7374 0.001158942 0.0037718152 -0.0039111475 0.0036161583 -1321.7374 0 405600 -1321.7374 -1321.7374 1.1695199e-05 6.0787317e-05 -3.7125988e-05 1.1424268e-05 -1321.7374 0 405650 -1321.7374 -1321.7374 4.3085048e-06 1.539045e-05 -1.4970264e-05 1.2505329e-05 -1321.7374 0 Loop time of 2.94631 on 1 procs for 929 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 = -1321.73626585 -1321.73744983 -1321.73744983 Force two-norm initial, final = 1.80055 2.85762e-08 Force max component initial, final = 1.39855 1.55863e-08 Final line search alpha, max atom move = 1 1.55863e-08 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2169 | 2.2169 | 2.2169 | 0.0 | 75.24 Neigh | 0.38673 | 0.38673 | 0.38673 | 0.0 | 13.13 Comm | 0.11036 | 0.11036 | 0.11036 | 0.0 | 3.75 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.04 Other | | 0.2309 | | | 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: 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 = 152 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 : 405650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405650 -1321.498 -1321.498 1080.0291 -1231.1764 1130.1921 3341.0715 -1321.498 0 405700 -1321.5044 -1321.5044 -60.63624 -36.21752 273.06526 -418.75646 -1321.5044 0 405800 -1321.5047 -1321.5047 4.939446 0.1230803 2.7491138 11.946144 -1321.5047 0 405900 -1321.5047 -1321.5047 3.3221602 4.6110224 12.799077 -7.4436191 -1321.5047 0 406000 -1321.5047 -1321.5047 0.1832556 -1.9696794 1.1580795 1.3613667 -1321.5047 0 406100 -1321.5047 -1321.5047 0.089785612 0.11865556 0.016535147 0.13416612 -1321.5047 0 406200 -1321.5047 -1321.5047 -0.18323749 -0.20161474 -0.21592683 -0.1321709 -1321.5047 0 406300 -1321.5047 -1321.5047 0.0040889809 0.028073138 -0.0043782241 -0.011427971 -1321.5047 0 406400 -1321.5047 -1321.5047 0.00054452005 0.00041914475 0.00053241088 0.00068200453 -1321.5047 0 406462 -1321.5047 -1321.5047 4.6443869e-05 1.8461857e-05 4.8416714e-05 7.2453037e-05 -1321.5047 0 Loop time of 1.81401 on 1 procs for 812 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 = -1321.49800096 -1321.50470994 -1321.50470994 Force two-norm initial, final = 3.92947 9.03186e-08 Force max component initial, final = 3.38346 7.33692e-08 Final line search alpha, max atom move = 1 7.33692e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3919 | 1.3919 | 1.3919 | 0.0 | 76.73 Neigh | 0.11225 | 0.11225 | 0.11225 | 0.0 | 6.19 Comm | 0.13273 | 0.13273 | 0.13273 | 0.0 | 7.32 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.05 Other | | 0.176 | | | 9.70 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 = 107 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406462 -1320.9861 -1320.9861 2484.1225 -1310.0673 1399.5736 7362.861 -1320.9861 0 406500 -1321.0142 -1321.0142 118.30127 -938.90842 475.43097 818.38125 -1321.0142 0 406600 -1321.0159 -1321.0159 17.436751 45.806743 14.686816 -8.1833065 -1321.0159 0 406700 -1321.016 -1321.016 -1.7061939 -1.6087038 -2.5111189 -0.99875898 -1321.016 0 406800 -1321.016 -1321.016 -1.0712816 -3.9226413 0.72289023 -0.014093808 -1321.016 0 406900 -1321.016 -1321.016 0.14397978 0.11513029 0.4068584 -0.090049346 -1321.016 0 407000 -1321.016 -1321.016 0.10474011 -0.21479535 0.14683285 0.38218283 -1321.016 0 407100 -1321.016 -1321.016 -0.012820955 0.012365441 0.016813266 -0.067641572 -1321.016 0 407200 -1321.016 -1321.016 0.020256843 0.011103545 0.02891132 0.020755665 -1321.016 0 407219 -1321.016 -1321.016 -0.018225584 -0.028129788 -0.00061783353 -0.025929129 -1321.016 0 Loop time of 1.84035 on 1 procs for 757 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.98611436 -1321.01598644 -1321.01598644 Force two-norm initial, final = 8.04104 4.49415e-05 Force max component initial, final = 7.4571 2.85016e-05 Final line search alpha, max atom move = 1 2.85016e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4004 | 1.4004 | 1.4004 | 0.0 | 76.10 Neigh | 0.22651 | 0.22651 | 0.22651 | 0.0 | 12.31 Comm | 0.056294 | 0.056294 | 0.056294 | 0.0 | 3.06 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.05 Other | | 0.156 | | | 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 = 166 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 : 407219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407219 -1320.3352 -1320.3352 3299.5069 -1455.5764 1528.9188 9825.1782 -1320.3352 0 407300 -1320.3856 -1320.3856 -377.98492 -451.64234 -753.76125 71.448847 -1320.3856 0 407400 -1320.3858 -1320.3858 3.5027686 27.651556 -22.461799 5.3185497 -1320.3858 0 407500 -1320.3858 -1320.3858 -1.0844237 -14.534567 18.833387 -7.552091 -1320.3858 0 407600 -1320.3858 -1320.3858 2.2812406 4.9567518 0.94317483 0.94379514 -1320.3858 0 407700 -1320.3858 -1320.3858 -0.25923048 0.58185102 -0.40931118 -0.95023128 -1320.3858 0 407800 -1320.3858 -1320.3858 -0.031682272 -0.031551106 -0.072683659 0.0091879495 -1320.3858 0 407900 -1320.3858 -1320.3858 -0.0013408558 0.00013078328 -0.001042728 -0.0031106226 -1320.3858 0 408000 -1320.3858 -1320.3858 -5.498787e-05 -0.00017234033 5.5471025e-05 -4.8094303e-05 -1320.3858 0 408100 -1320.3858 -1320.3858 7.3513251e-08 1.1145241e-07 5.1703411e-08 5.7383935e-08 -1320.3858 0 408200 -1320.3858 -1320.3858 9.708546e-09 7.3658123e-08 2.72786e-08 -7.1811085e-08 -1320.3858 0 408223 -1320.3858 -1320.3858 1.2276936e-07 9.5679867e-08 3.5768817e-07 -8.5059958e-08 -1320.3858 0 Loop time of 2.99318 on 1 procs for 1004 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 = -1320.33516002 -1320.3858321 -1320.3858321 Force two-norm initial, final = 10.6212 3.85715e-10 Force max component initial, final = 9.95348 3.62451e-10 Final line search alpha, max atom move = 1 3.62451e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3576 | 2.3576 | 2.3576 | 0.0 | 78.77 Neigh | 0.2393 | 0.2393 | 0.2393 | 0.0 | 7.99 Comm | 0.10993 | 0.10993 | 0.10993 | 0.0 | 3.67 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.04 Other | | 0.2848 | | | 9.51 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: 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 = 126 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408223 -1319.9116 -1319.9116 2385.757 520.11284 -247.42617 6884.5844 -1319.9116 0 408300 -1319.9364 -1319.9364 -39.33094 -31.286416 -51.47828 -35.228125 -1319.9364 0 408400 -1319.9369 -1319.9369 0.091304372 21.692831 -20.922268 -0.49664964 -1319.9369 0 408500 -1319.9369 -1319.9369 -0.1371076 -1.401459 -0.81420201 1.8043382 -1319.9369 0 408600 -1319.9369 -1319.9369 -0.027481403 -0.040968896 0.048442557 -0.089917872 -1319.9369 0 408700 -1319.9369 -1319.9369 -0.33195662 -0.44373317 -0.28376627 -0.26837043 -1319.9369 0 408800 -1319.9369 -1319.9369 -0.0012352636 -0.0011878808 -0.0011503418 -0.0013675684 -1319.9369 0 408894 -1319.9369 -1319.9369 -6.1937365e-05 1.1895321e-05 -1.9264241e-05 -0.00017844318 -1319.9369 0 Loop time of 2.41756 on 1 procs for 671 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.91164437 -1319.93685775 -1319.93685775 Force two-norm initial, final = 7.31171 2.38039e-07 Force max component initial, final = 6.97686 1.80829e-07 Final line search alpha, max atom move = 1 1.80829e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7644 | 1.7644 | 1.7644 | 0.0 | 72.98 Neigh | 0.30069 | 0.30069 | 0.30069 | 0.0 | 12.44 Comm | 0.12857 | 0.12857 | 0.12857 | 0.0 | 5.32 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.04 Other | | 0.2228 | | | 9.22 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: 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 = 154 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 : 408894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408894 -1319.1739 -1319.1739 3720.1452 -1358.4545 1292.8502 11226.04 -1319.1739 0 408900 -1319.2171 -1319.2171 -325.07295 -750.68528 935.41499 -1159.9486 -1319.2171 0 409000 -1319.2368 -1319.2368 -272.10139 217.38334 -473.67024 -560.01727 -1319.2368 0 409100 -1319.238 -1319.238 10.119249 42.304294 -14.004727 2.0581803 -1319.238 0 409200 -1319.238 -1319.238 -19.717767 -10.776966 -28.627272 -19.749061 -1319.238 0 409300 -1319.238 -1319.238 -0.19348027 -0.21494519 -0.0040958233 -0.36139979 -1319.238 0 409400 -1319.238 -1319.238 0.092910229 0.21449457 -0.021740752 0.085976866 -1319.238 0 409453 -1319.238 -1319.238 0.16005063 0.19034193 0.32962512 -0.039815167 -1319.238 0 Loop time of 2.06984 on 1 procs for 559 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.17392057 -1319.23799831 -1319.23799831 Force two-norm initial, final = 12.0361 0.000422235 Force max component initial, final = 11.3794 0.000334238 Final line search alpha, max atom move = 1 0.000334238 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3683 | 1.3683 | 1.3683 | 0.0 | 66.11 Neigh | 0.4139 | 0.4139 | 0.4139 | 0.0 | 20.00 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 5.14 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.04 Other | | 0.1803 | | | 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: 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 = 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 : 409453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409453 -1318.53 -1318.53 3618.1535 -1145.2869 1173.0579 10826.689 -1318.53 0 409500 -1318.5849 -1318.5849 254.16605 426.09796 289.68102 46.719159 -1318.5849 0 409600 -1318.5874 -1318.5874 6.7209451 7.8535708 6.8769278 5.4323367 -1318.5874 0 409700 -1318.5874 -1318.5874 4.4987337 19.237495 7.2932016 -13.034495 -1318.5874 0 409800 -1318.5874 -1318.5874 1.7314599 0.48908013 2.7466194 1.9586802 -1318.5874 0 409900 -1318.5874 -1318.5874 -0.15189635 -0.022236968 -0.1945245 -0.23892758 -1318.5874 0 410000 -1318.5874 -1318.5874 -3.3956777e-05 0.0017602875 -0.00060569203 -0.0012564658 -1318.5874 0 410100 -1318.5874 -1318.5874 1.2231475e-06 1.1287242e-05 2.1891564e-06 -9.8069562e-06 -1318.5874 0 410108 -1318.5874 -1318.5874 -2.0457158e-06 -2.8041648e-06 1.7324e-06 -5.0653824e-06 -1318.5874 0 Loop time of 2.34224 on 1 procs for 655 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.52995072 -1318.58743941 -1318.58743941 Force two-norm initial, final = 11.5607 1.38231e-08 Force max component initial, final = 10.979 5.13643e-09 Final line search alpha, max atom move = 1 5.13643e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6867 | 1.6867 | 1.6867 | 0.0 | 72.01 Neigh | 0.3641 | 0.3641 | 0.3641 | 0.0 | 15.55 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 4.74 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.04 Other | | 0.1794 | | | 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: 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 = 165 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 : 410108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410108 -1317.9726 -1317.9726 3113.1181 -1099.7782 998.07027 9441.0622 -1317.9726 0 410200 -1318.0163 -1318.0163 -18.396171 -24.294892 7.2412401 -38.13486 -1318.0163 0 410300 -1318.0171 -1318.0171 -10.711139 -29.611872 -13.786214 11.26467 -1318.0171 0 410400 -1318.0171 -1318.0171 -2.0526424 16.340771 8.9471214 -31.445819 -1318.0171 0 410500 -1318.0171 -1318.0171 -0.26556821 -0.56734117 0.1514169 -0.38078036 -1318.0171 0 410600 -1318.0171 -1318.0171 -0.48372821 -0.54938467 -0.93449286 0.032692903 -1318.0171 0 410700 -1318.0171 -1318.0171 -0.25903974 -0.26459924 -0.39951325 -0.11300673 -1318.0171 0 410800 -1318.0171 -1318.0171 -0.26537267 -0.070594526 -0.48055934 -0.24496415 -1318.0171 0 410900 -1318.0171 -1318.0171 0.050140527 0.09043242 0.020006873 0.039982288 -1318.0171 0 411000 -1318.0171 -1318.0171 0.018977154 0.0083686878 0.047566188 0.00099658519 -1318.0171 0 411100 -1318.0171 -1318.0171 0.0024798028 0.0027693055 -0.0005931233 0.0052632263 -1318.0171 0 411186 -1318.0171 -1318.0171 7.7239774e-06 0.0002203388 -0.00012585335 -7.1313512e-05 -1318.0171 0 Loop time of 3.65367 on 1 procs for 1078 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.97259489 -1318.01712447 -1318.01712447 Force two-norm initial, final = 10.095 5.50574e-07 Force max component initial, final = 9.57763 2.2362e-07 Final line search alpha, max atom move = 1 2.2362e-07 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7363 | 2.7363 | 2.7363 | 0.0 | 74.89 Neigh | 0.38396 | 0.38396 | 0.38396 | 0.0 | 10.51 Comm | 0.16809 | 0.16809 | 0.16809 | 0.0 | 4.60 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 0.04 Other | | 0.3636 | | | 9.95 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: 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 = 189 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411186 -1317.5124 -1317.5124 2604.8268 -889.91995 807.84512 7896.5552 -1317.5124 0 411200 -1317.5377 -1317.5377 -358.43811 310.96512 -869.59755 -516.68189 -1317.5377 0 411300 -1317.5434 -1317.5434 -56.293098 -155.24266 -46.265383 32.628747 -1317.5434 0 411400 -1317.5436 -1317.5436 26.951601 29.81478 25.326616 25.713407 -1317.5436 0 411500 -1317.5437 -1317.5437 11.31849 4.8862371 22.184214 6.8850201 -1317.5437 0 411600 -1317.5437 -1317.5437 -1.9720914 -2.0337133 -2.7576799 -1.1248809 -1317.5437 0 411700 -1317.5437 -1317.5437 0.23309259 0.06107007 0.1176037 0.520604 -1317.5437 0 411800 -1317.5437 -1317.5437 0.00099976752 0.0013078839 -0.0028470657 0.0045384844 -1317.5437 0 411889 -1317.5437 -1317.5437 -5.012796e-05 -0.00031815084 0.00042888037 -0.00026111342 -1317.5437 0 Loop time of 2.69458 on 1 procs for 703 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.51241362 -1317.54365642 -1317.54365642 Force two-norm initial, final = 8.4335 1.2846e-06 Force max component initial, final = 8.0136 4.35356e-07 Final line search alpha, max atom move = 1 4.35356e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7924 | 1.7924 | 1.7924 | 0.0 | 66.52 Neigh | 0.48154 | 0.48154 | 0.48154 | 0.0 | 17.87 Comm | 0.15449 | 0.15449 | 0.15449 | 0.0 | 5.73 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.03 Other | | 0.265 | | | 9.83 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: 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 = 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 : 411889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411889 -1317.1539 -1317.1539 2013.8934 -749.6146 618.93689 6172.3578 -1317.1539 0 411900 -1317.1694 -1317.1694 -368.49227 -304.98609 -354.76848 -445.72223 -1317.1694 0 412000 -1317.1731 -1317.1731 -34.362818 3.9431643 68.521636 -175.55325 -1317.1731 0 412100 -1317.1731 -1317.1731 -0.057550374 -6.5240834 5.1550543 1.1963779 -1317.1731 0 412200 -1317.1731 -1317.1731 -4.1222646 -7.6770153 2.0396458 -6.7294244 -1317.1731 0 412300 -1317.1731 -1317.1731 -0.47482237 -4.102314 1.0615744 1.6162724 -1317.1731 0 412400 -1317.1731 -1317.1731 0.045175433 0.36679552 -0.093435982 -0.13783324 -1317.1731 0 412500 -1317.1731 -1317.1731 -6.4106575e-05 7.3554663e-05 -0.00049320323 0.00022732884 -1317.1731 0 412560 -1317.1731 -1317.1731 -7.3394814e-05 0.0010302356 -5.4872514e-05 -0.0011955475 -1317.1731 0 Loop time of 1.88729 on 1 procs for 671 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.15385201 -1317.17314555 -1317.17314555 Force two-norm initial, final = 6.5956 1.61265e-06 Force max component initial, final = 6.26575 1.21363e-06 Final line search alpha, max atom move = 1 1.21363e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3919 | 1.3919 | 1.3919 | 0.0 | 73.75 Neigh | 0.2522 | 0.2522 | 0.2522 | 0.0 | 13.36 Comm | 0.048273 | 0.048273 | 0.048273 | 0.0 | 2.56 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.019853 | 0.019853 | 0.019853 | 0.0 | 1.05 Other | | 0.1749 | | | 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: 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 = 177 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 : 412560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412560 -1316.8975 -1316.8975 1477.0355 -580.29717 463.80817 4547.5954 -1316.8975 0 412600 -1316.9071 -1316.9071 -297.01451 -369.4076 -330.86129 -190.77464 -1316.9071 0 412700 -1316.9076 -1316.9076 -10.752468 3.4450349 -30.819384 -4.8830561 -1316.9076 0 412800 -1316.9076 -1316.9076 0.37295671 0.032519098 -0.073059078 1.1594101 -1316.9076 0 412900 -1316.9076 -1316.9076 -0.83483831 -1.7426864 -0.72042448 -0.041404023 -1316.9076 0 413000 -1316.9076 -1316.9076 -0.0025164302 -0.083593086 -0.012787812 0.088831607 -1316.9076 0 413100 -1316.9076 -1316.9076 0.058554115 0.059193441 0.042166405 0.074302498 -1316.9076 0 413200 -1316.9076 -1316.9076 0.020387266 0.022534681 0.022188074 0.016439043 -1316.9076 0 413202 -1316.9076 -1316.9076 -0.0033185343 -0.0048026175 -0.0037908526 -0.0013621328 -1316.9076 0 Loop time of 2.14293 on 1 procs for 642 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.89745595 -1316.90760333 -1316.90760333 Force two-norm initial, final = 4.85237 8.42783e-06 Force max component initial, final = 4.61751 4.87745e-06 Final line search alpha, max atom move = 1 4.87745e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5812 | 1.5812 | 1.5812 | 0.0 | 73.79 Neigh | 0.26683 | 0.26683 | 0.26683 | 0.0 | 12.45 Comm | 0.056782 | 0.056782 | 0.056782 | 0.0 | 2.65 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.04 Other | | 0.2371 | | | 11.06 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: 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 = 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 : 413202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413202 -1316.7439 -1316.7439 880.50146 -282.32992 261.06669 2662.7676 -1316.7439 0 413300 -1316.7475 -1316.7475 -11.727437 -11.731753 9.921867 -33.372423 -1316.7475 0 413400 -1316.7475 -1316.7475 0.35037236 -2.1860421 6.5645886 -3.3274293 -1316.7475 0 413500 -1316.7475 -1316.7475 -1.5769902 -2.02952 -2.3464179 -0.35503279 -1316.7475 0 413600 -1316.7475 -1316.7475 0.0931457 0.13867556 0.044569016 0.096192529 -1316.7475 0 413700 -1316.7475 -1316.7475 -0.0062580977 0.00081990317 -0.0084190469 -0.011175149 -1316.7475 0 413800 -1316.7475 -1316.7475 0.0013635515 0.0010061567 0.0041192512 -0.0010347534 -1316.7475 0 413900 -1316.7475 -1316.7475 7.5320068e-06 3.8875795e-07 7.3972481e-06 1.4810014e-05 -1316.7475 0 414000 -1316.7475 -1316.7475 6.3666276e-08 7.3073841e-08 6.7656654e-08 5.0268333e-08 -1316.7475 0 414017 -1316.7475 -1316.7475 -1.8680786e-08 -2.5394846e-08 -5.0620204e-09 -2.558549e-08 -1316.7475 0 Loop time of 2.65 on 1 procs for 815 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.74386609 -1316.74754168 -1316.74754168 Force two-norm initial, final = 2.83859 5.98819e-11 Force max component initial, final = 2.7042 2.59835e-11 Final line search alpha, max atom move = 1 2.59835e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9971 | 1.9971 | 1.9971 | 0.0 | 75.36 Neigh | 0.3427 | 0.3427 | 0.3427 | 0.0 | 12.93 Comm | 0.056571 | 0.056571 | 0.056571 | 0.0 | 2.13 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.013309 | 0.013309 | 0.013309 | 0.0 | 0.50 Other | | 0.24 | | | 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: 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 = 147 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 : 414017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414017 -1316.6913 -1316.6913 308.58859 -118.6538 112.60271 931.81687 -1316.6913 0 414100 -1316.6918 -1316.6918 -7.316101 -77.510659 76.834867 -21.272512 -1316.6918 0 414200 -1316.6918 -1316.6918 1.4256782 1.2418202 4.1726841 -1.1374695 -1316.6918 0 414300 -1316.6918 -1316.6918 0.54488799 0.69078109 0.9289904 0.014892476 -1316.6918 0 414400 -1316.6918 -1316.6918 -0.016678008 -0.18894719 0.21224132 -0.073328152 -1316.6918 0 414472 -1316.6918 -1316.6918 -0.00084468899 -0.016080085 -0.0086903124 0.022236331 -1316.6918 0 Loop time of 1.70171 on 1 procs for 455 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.69130826 -1316.69176289 -1316.69176289 Force two-norm initial, final = 0.997366 2.93123e-05 Force max component initial, final = 0.946418 2.25848e-05 Final line search alpha, max atom move = 1 2.25848e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2566 | 1.2566 | 1.2566 | 0.0 | 73.85 Neigh | 0.25429 | 0.25429 | 0.25429 | 0.0 | 14.94 Comm | 0.069878 | 0.069878 | 0.069878 | 0.0 | 4.11 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.03 Other | | 0.1202 | | | 7.06 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: 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 = 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 : 414472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414472 -1316.7398 -1316.7398 -270.56912 84.926499 -83.704415 -812.92944 -1316.7398 0 414500 -1316.7401 -1316.7401 -69.661875 -94.427514 -78.713407 -35.844705 -1316.7401 0 414600 -1316.7401 -1316.7401 -5.4123937 -4.473621 -6.123635 -5.6399252 -1316.7401 0 414700 -1316.7401 -1316.7401 2.6508182 3.3037751 1.6834258 2.9652538 -1316.7401 0 414800 -1316.7401 -1316.7401 -0.1117249 0.017138362 -0.63423173 0.28191867 -1316.7401 0 414900 -1316.7401 -1316.7401 -0.50686438 -0.25946098 -1.026512 -0.23462019 -1316.7401 0 414928 -1316.7401 -1316.7401 -0.027820814 -0.079391957 -0.018261928 0.014191444 -1316.7401 0 Loop time of 1.23838 on 1 procs for 456 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.73978538 -1316.7401142 -1316.7401142 Force two-norm initial, final = 0.863581 0.00016788 Force max component initial, final = 0.8257 8.06361e-05 Final line search alpha, max atom move = 1 8.06361e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92665 | 0.92665 | 0.92665 | 0.0 | 74.83 Neigh | 0.124 | 0.124 | 0.124 | 0.0 | 10.01 Comm | 0.047959 | 0.047959 | 0.047959 | 0.0 | 3.87 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.04 Other | | 0.1391 | | | 11.23 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: 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 = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414928 -1316.8897 -1316.8897 -793.46617 329.13098 -266.95344 -2442.5761 -1316.8897 0 415000 -1316.8928 -1316.8928 -157.25316 -148.38832 -96.688942 -226.68223 -1316.8928 0 415100 -1316.8929 -1316.8929 -2.7896755 -7.9647475 -2.4446043 2.0403253 -1316.8929 0 415200 -1316.8929 -1316.8929 -4.9750739 -7.6392887 0.53590915 -7.8218422 -1316.8929 0 415300 -1316.8929 -1316.8929 -1.1722328 -0.81472346 -0.35329781 -2.3486771 -1316.8929 0 415400 -1316.8929 -1316.8929 -0.13155339 -1.2123164 0.19554148 0.6221147 -1316.8929 0 415500 -1316.8929 -1316.8929 0.1089725 0.20330745 0.063896019 0.059714025 -1316.8929 0 415600 -1316.8929 -1316.8929 -0.0072363549 -0.079641712 0.22039694 -0.16246429 -1316.8929 0 415700 -1316.8929 -1316.8929 -0.049069327 -0.031216989 -0.061937213 -0.054053779 -1316.8929 0 415800 -1316.8929 -1316.8929 -0.0058377927 -0.005817907 -0.0077398401 -0.0039556311 -1316.8929 0 415900 -1316.8929 -1316.8929 -3.5607885e-06 -6.2377089e-06 -1.2566748e-05 8.1220918e-06 -1316.8929 0 416000 -1316.8929 -1316.8929 1.5912895e-05 1.321863e-05 1.5329694e-05 1.9190363e-05 -1316.8929 0 416061 -1316.8929 -1316.8929 4.7511062e-07 1.9458689e-07 5.8685065e-07 6.4389431e-07 -1316.8929 0 Loop time of 3.47385 on 1 procs for 1133 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.88972121 -1316.89292187 -1316.89292187 Force two-norm initial, final = 2.61235 9.18384e-10 Force max component initial, final = 2.48086 6.53988e-10 Final line search alpha, max atom move = 1 6.53988e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7958 | 2.7958 | 2.7958 | 0.0 | 80.48 Neigh | 0.17023 | 0.17023 | 0.17023 | 0.0 | 4.90 Comm | 0.14812 | 0.14812 | 0.14812 | 0.0 | 4.26 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.01 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.04 Other | | 0.3578 | | | 10.30 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: 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 = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416061 -1317.1415 -1317.1415 -1289.7232 511.62154 -387.74697 -3993.044 -1317.1415 0 416100 -1317.1498 -1317.1498 56.892078 25.652266 92.747357 52.276611 -1317.1498 0 416200 -1317.1505 -1317.1505 -2.0176746 6.1212264 -21.374471 9.2002205 -1317.1505 0 416300 -1317.1505 -1317.1505 2.7392475 4.1820383 2.0629345 1.9727697 -1317.1505 0 416400 -1317.1505 -1317.1505 -0.52015829 -4.2016307 1.5173584 1.1237974 -1317.1505 0 416500 -1317.1505 -1317.1505 -0.21003472 0.012196227 -0.4121977 -0.23010268 -1317.1505 0 416600 -1317.1505 -1317.1505 -0.011494076 -0.001934229 -0.022776012 -0.0097719854 -1317.1505 0 416633 -1317.1505 -1317.1505 0.02731886 0.029454112 0.022600253 0.029902215 -1317.1505 0 Loop time of 1.59529 on 1 procs for 572 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.14148617 -1317.15048229 -1317.15048229 Force two-norm initial, final = 4.26686 4.90994e-05 Force max component initial, final = 4.05521 3.03679e-05 Final line search alpha, max atom move = 1 3.03679e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1439 | 1.1439 | 1.1439 | 0.0 | 71.71 Neigh | 0.23154 | 0.23154 | 0.23154 | 0.0 | 14.51 Comm | 0.087005 | 0.087005 | 0.087005 | 0.0 | 5.45 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.04 Other | | 0.1319 | | | 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: 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 = 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 : 416633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416633 -1317.4956 -1317.4956 -1798.8067 655.68113 -542.20117 -5509.8999 -1317.4956 0 416700 -1317.5125 -1317.5125 13.683465 64.672534 -52.687687 29.065549 -1317.5125 0 416800 -1317.5129 -1317.5129 -22.215718 -28.195017 -16.468573 -21.983563 -1317.5129 0 416900 -1317.5129 -1317.5129 1.2938149 0.67759108 1.4380912 1.7657624 -1317.5129 0 417000 -1317.5129 -1317.5129 0.38561479 0.62912928 0.28685146 0.24086364 -1317.5129 0 417100 -1317.5129 -1317.5129 0.055623652 0.39160685 0.0056368915 -0.23037279 -1317.5129 0 417200 -1317.5129 -1317.5129 0.0056928195 0.0073845369 0.006801556 0.0028923657 -1317.5129 0 417300 -1317.5129 -1317.5129 0.0016083718 -0.0021869922 0.0041888641 0.0028232433 -1317.5129 0 417400 -1317.5129 -1317.5129 -2.9806217e-06 -2.3756867e-05 1.4089543e-05 7.2545876e-07 -1317.5129 0 417412 -1317.5129 -1317.5129 -2.347134e-07 1.0817653e-08 1.2236469e-06 -1.9386047e-06 -1317.5129 0 Loop time of 1.96458 on 1 procs for 779 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.49562995 -1317.51292225 -1317.51292225 Force two-norm initial, final = 5.88337 4.45092e-09 Force max component initial, final = 5.5947 1.96846e-09 Final line search alpha, max atom move = 1 1.96846e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.445 | 1.445 | 1.445 | 0.0 | 73.55 Neigh | 0.22079 | 0.22079 | 0.22079 | 0.0 | 11.24 Comm | 0.057336 | 0.057336 | 0.057336 | 0.0 | 2.92 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.05 Other | | 0.2402 | | | 12.23 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: 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 = 165 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 : 417412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417412 -1317.951 -1317.951 -2289.1713 761.8304 -700.4691 -6928.8753 -1317.951 0 417500 -1317.9784 -1317.9784 65.928532 57.435937 103.54838 36.801281 -1317.9784 0 417600 -1317.9789 -1317.9789 -10.727312 -25.317062 6.5105802 -13.375454 -1317.9789 0 417700 -1317.9789 -1317.9789 -2.987517 -2.8122089 -0.76636526 -5.3839767 -1317.9789 0 417800 -1317.9789 -1317.9789 1.0687483 0.59313175 0.17206713 2.4410459 -1317.9789 0 417900 -1317.9789 -1317.9789 -0.744714 -3.115816 1.7969431 -0.91526905 -1317.9789 0 418000 -1317.9789 -1317.9789 0.87841886 -0.16531059 1.0739768 1.7265903 -1317.9789 0 418100 -1317.9789 -1317.9789 -0.061228947 -0.26134934 0.061906707 0.015755788 -1317.9789 0 418200 -1317.9789 -1317.9789 -0.00017619443 -0.00020885193 -0.00018153134 -0.00013820002 -1317.9789 0 418254 -1317.9789 -1317.9789 -8.754383e-07 -1.2782607e-05 9.0825197e-06 1.0737725e-06 -1317.9789 0 Loop time of 3.08419 on 1 procs for 842 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.95102639 -1317.97892094 -1317.97892094 Force two-norm initial, final = 7.39436 3.39413e-08 Force max component initial, final = 7.03386 1.29718e-08 Final line search alpha, max atom move = 1 1.29718e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2906 | 2.2906 | 2.2906 | 0.0 | 74.27 Neigh | 0.38824 | 0.38824 | 0.38824 | 0.0 | 12.59 Comm | 0.091914 | 0.091914 | 0.091914 | 0.0 | 2.98 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.03 Other | | 0.3122 | | | 10.12 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: 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 = 174 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418254 -1318.5029 -1318.5029 -2657.0875 939.80866 -804.64176 -8106.4295 -1318.5029 0 418300 -1318.5397 -1318.5397 -188.98576 -176.45011 -3.4261613 -387.08102 -1318.5397 0 418400 -1318.5422 -1318.5422 -182.82241 -121.61534 -222.95606 -203.89582 -1318.5422 0 418500 -1318.5423 -1318.5423 -4.8572753 -6.537959 -8.2233632 0.18949628 -1318.5423 0 418600 -1318.5423 -1318.5423 -17.824585 -34.728085 -6.4291994 -12.316471 -1318.5423 0 418700 -1318.5423 -1318.5423 -0.12461729 -0.0027076555 0.61150532 -0.98264952 -1318.5423 0 418800 -1318.5423 -1318.5423 -0.1396635 -0.87864457 -0.43801116 0.89766524 -1318.5423 0 418900 -1318.5423 -1318.5423 0.00042069519 0.0023023093 -0.014090981 0.013050757 -1318.5423 0 419000 -1318.5423 -1318.5423 2.3075644e-05 -0.00066399297 0.0014093727 -0.00067615279 -1318.5423 0 419100 -1318.5423 -1318.5423 3.2714655e-07 -2.3640317e-07 1.0875132e-06 1.3032958e-07 -1318.5423 0 419200 -1318.5423 -1318.5423 -9.1000746e-08 -7.0890417e-08 -1.3740728e-07 -6.4704541e-08 -1318.5423 0 419229 -1318.5423 -1318.5423 3.4530722e-09 4.6306805e-09 9.7464048e-09 -4.0178686e-09 -1318.5423 0 Loop time of 2.38101 on 1 procs for 975 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.50286536 -1318.54226789 -1318.54226789 Force two-norm initial, final = 8.66176 2.17519e-11 Force max component initial, final = 8.2268 9.8881e-12 Final line search alpha, max atom move = 1 9.8881e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6134 | 1.6134 | 1.6134 | 0.0 | 67.76 Neigh | 0.43816 | 0.43816 | 0.43816 | 0.0 | 18.40 Comm | 0.14565 | 0.14565 | 0.14565 | 0.0 | 6.12 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.05 Other | | 0.1824 | | | 7.66 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: 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 = 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 : 419229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419229 -1319.1373 -1319.1373 -2980.4861 1036.4321 -913.13773 -9064.7528 -1319.1373 0 419300 -1319.1866 -1319.1866 -102.93499 103.73932 -340.42977 -72.114525 -1319.1866 0 419400 -1319.1876 -1319.1876 -22.13006 -7.9601693 -82.587926 24.157916 -1319.1876 0 419500 -1319.1877 -1319.1877 -4.7964469 -6.1152978 -2.9538726 -5.3201703 -1319.1877 0 419600 -1319.1877 -1319.1877 -2.4712965 -0.60677433 -2.4107767 -4.3963386 -1319.1877 0 419700 -1319.1877 -1319.1877 -0.81491378 1.1480114 -1.1545138 -2.4382389 -1319.1877 0 419751 -1319.1877 -1319.1877 0.15641216 -0.07453499 0.28982289 0.25394857 -1319.1877 0 Loop time of 2.27155 on 1 procs for 522 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.13727437 -1319.1876721 -1319.1876721 Force two-norm initial, final = 9.68839 0.000495209 Force max component initial, final = 9.19616 0.000293926 Final line search alpha, max atom move = 1 0.000293926 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4272 | 1.4272 | 1.4272 | 0.0 | 62.83 Neigh | 0.53987 | 0.53987 | 0.53987 | 0.0 | 23.77 Comm | 0.081734 | 0.081734 | 0.081734 | 0.0 | 3.60 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.03 Other | | 0.2219 | | | 9.77 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: 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 = 219 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 : 419751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419751 -1319.827 -1319.827 -3241.7887 1028.1794 -1097.5884 -9655.957 -1319.827 0 419800 -1319.8823 -1319.8823 -507.07397 -104.23429 -624.87422 -792.1134 -1319.8823 0 419900 -1319.8843 -1319.8843 16.750837 12.158783 5.5405752 32.553153 -1319.8843 0 420000 -1319.8845 -1319.8845 -18.297644 15.360111 -49.484732 -20.768312 -1319.8845 0 420100 -1319.8845 -1319.8845 5.1072258 1.1425829 4.9069049 9.2721895 -1319.8845 0 420200 -1319.8845 -1319.8845 0.18943005 0.13712768 0.11143088 0.31973159 -1319.8845 0 420300 -1319.8845 -1319.8845 -0.020948556 -0.042358572 -0.0079980875 -0.012489008 -1319.8845 0 420400 -1319.8845 -1319.8845 0.002867719 0.01002207 0.002418149 -0.0038370623 -1319.8845 0 420500 -1319.8845 -1319.8845 -1.6667903e-07 -1.4009028e-08 -3.4845013e-07 -1.3757792e-07 -1319.8845 0 420557 -1319.8845 -1319.8845 5.2589997e-08 5.4248756e-08 4.3375578e-09 9.9183678e-08 -1319.8845 0 Loop time of 2.46555 on 1 procs for 806 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.82703626 -1319.88452614 -1319.88452614 Force two-norm initial, final = 10.3232 1.34089e-10 Force max component initial, final = 9.79215 1.00588e-10 Final line search alpha, max atom move = 1 1.00588e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8599 | 1.8599 | 1.8599 | 0.0 | 75.44 Neigh | 0.31083 | 0.31083 | 0.31083 | 0.0 | 12.61 Comm | 0.10597 | 0.10597 | 0.10597 | 0.0 | 4.30 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.04 Other | | 0.1877 | | | 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: 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 = 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 : 420557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420557 -1320.5201 -1320.5201 -3153.0986 1044.1968 -1123.1808 -9380.3117 -1320.5201 0 420600 -1320.5725 -1320.5725 908.76181 1014.9304 675.41126 1035.9438 -1320.5725 0 420700 -1320.5755 -1320.5755 1.9259973 -10.572476 -24.101166 40.451634 -1320.5755 0 420800 -1320.5755 -1320.5755 -6.245715 -0.49221092 -7.3435583 -10.901376 -1320.5755 0 420900 -1320.5755 -1320.5755 4.0504985 6.6524139 -1.9605523 7.459634 -1320.5755 0 421000 -1320.5755 -1320.5755 3.7192334 4.442355 6.1809954 0.53434989 -1320.5755 0 421100 -1320.5755 -1320.5755 0.22683485 -0.11677729 0.4204685 0.37681334 -1320.5755 0 421200 -1320.5755 -1320.5755 -0.0026703136 -0.044368506 -0.019871689 0.056229254 -1320.5755 0 421300 -1320.5755 -1320.5755 -6.5090412e-05 -0.00016499623 4.7961245e-05 -7.8236253e-05 -1320.5755 0 421372 -1320.5755 -1320.5755 4.1933768e-08 -1.7052924e-06 7.1562539e-07 1.1154683e-06 -1320.5755 0 Loop time of 2.77436 on 1 procs for 815 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.52009091 -1320.57550456 -1320.57550456 Force two-norm initial, final = 10.0481 2.53428e-09 Force max component initial, final = 9.50878 1.72773e-09 Final line search alpha, max atom move = 1 1.72773e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0225 | 2.0225 | 2.0225 | 0.0 | 72.90 Neigh | 0.35677 | 0.35677 | 0.35677 | 0.0 | 12.86 Comm | 0.10332 | 0.10332 | 0.10332 | 0.0 | 3.72 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.04 Other | | 0.2905 | | | 10.47 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: 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 = 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 : 421372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421372 -1321.1306 -1321.1306 -2785.1446 919.0465 -1110.9428 -8163.5376 -1321.1306 0 421400 -1321.168 -1321.168 230.7115 357.69592 111.39462 223.04395 -1321.168 0 421500 -1321.1719 -1321.1719 40.341988 34.767223 -54.222296 140.48104 -1321.1719 0 421600 -1321.172 -1321.172 1.1852845 6.1870959 0.52081635 -3.1520588 -1321.172 0 421700 -1321.172 -1321.172 0.99295633 1.8775044 0.86540528 0.23595931 -1321.172 0 421800 -1321.172 -1321.172 -0.00030204412 0.89998588 -0.48242943 -0.41846259 -1321.172 0 421900 -1321.172 -1321.172 0.04798802 -0.064487062 0.083597883 0.12485324 -1321.172 0 422000 -1321.172 -1321.172 0.027986416 0.053312243 0.015820184 0.014826822 -1321.172 0 422100 -1321.172 -1321.172 -1.3380078e-05 -1.6769754e-05 -1.2466176e-05 -1.0904304e-05 -1321.172 0 422200 -1321.172 -1321.172 2.0495446e-07 1.4438396e-06 -2.423427e-07 -5.8663352e-07 -1321.172 0 422274 -1321.172 -1321.172 6.6228681e-08 3.9327203e-08 8.8758218e-08 7.0600622e-08 -1321.172 0 Loop time of 3.42875 on 1 procs for 902 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.13061902 -1321.17202815 -1321.17202815 Force two-norm initial, final = 8.75858 1.24833e-10 Force max component initial, final = 8.27216 8.99176e-11 Final line search alpha, max atom move = 1 8.99176e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.444 | 2.444 | 2.444 | 0.0 | 71.28 Neigh | 0.43633 | 0.43633 | 0.43633 | 0.0 | 12.73 Comm | 0.1757 | 0.1757 | 0.1757 | 0.0 | 5.12 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.03 Other | | 0.3712 | | | 10.83 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: 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 = 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 : 422274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422274 -1321.5431 -1321.5431 -1776.4738 838.09381 -892.08429 -5275.4308 -1321.5431 0 422300 -1321.5593 -1321.5593 -834.72635 -1077.4157 -305.77901 -1120.9844 -1321.5593 0 422400 -1321.5606 -1321.5606 -105.76954 -146.77683 -94.024301 -76.507505 -1321.5606 0 422500 -1321.5608 -1321.5608 -1.2344346 -1.3874785 -0.72392052 -1.5919049 -1321.5608 0 422600 -1321.5608 -1321.5608 -1.0668499 -0.63264803 -2.0011377 -0.56676407 -1321.5608 0 422700 -1321.5608 -1321.5608 -0.073215175 -0.5365227 0.26106674 0.055810436 -1321.5608 0 422800 -1321.5608 -1321.5608 -0.0324465 -0.085765773 0.024205862 -0.035779589 -1321.5608 0 422900 -1321.5608 -1321.5608 -0.027740218 -0.027648972 -0.0519677 -0.0036039828 -1321.5608 0 423000 -1321.5608 -1321.5608 -9.7520234e-05 6.6419633e-05 9.9248354e-05 -0.00045822869 -1321.5608 0 423100 -1321.5608 -1321.5608 -4.7081939e-05 -6.5218903e-05 -2.7696536e-05 -4.8330377e-05 -1321.5608 0 423125 -1321.5608 -1321.5608 9.9229218e-07 -2.7157378e-05 1.1262325e-05 1.887193e-05 -1321.5608 0 Loop time of 3.00046 on 1 procs for 851 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.54312573 -1321.56076459 -1321.56076459 Force two-norm initial, final = 5.72851 3.55917e-08 Force max component initial, final = 5.3439 2.75009e-08 Final line search alpha, max atom move = 1 2.75009e-08 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2903 | 2.2903 | 2.2903 | 0.0 | 76.33 Neigh | 0.27119 | 0.27119 | 0.27119 | 0.0 | 9.04 Comm | 0.10658 | 0.10658 | 0.10658 | 0.0 | 3.55 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.04 Other | | 0.3311 | | | 11.04 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: 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 = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423125 -1321.6395 -1321.6395 -370.93381 572.81351 -538.29486 -1147.3201 -1321.6395 0 423200 -1321.6403 -1321.6403 35.617136 7.3415723 64.783294 34.72654 -1321.6403 0 423300 -1321.6403 -1321.6403 -0.32864809 -0.41454636 -0.32650631 -0.24489159 -1321.6403 0 423389 -1321.6403 -1321.6403 -0.084459759 -0.1371386 -0.074216359 -0.04202432 -1321.6403 0 Loop time of 1.07266 on 1 procs for 264 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.63945916 -1321.6402888 -1321.6402888 Force two-norm initial, final = 1.45367 0.000215243 Force max component initial, final = 1.16198 0.000138877 Final line search alpha, max atom move = 1 0.000138877 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7461 | 0.7461 | 0.7461 | 0.0 | 69.56 Neigh | 0.23247 | 0.23247 | 0.23247 | 0.0 | 21.67 Comm | 0.022228 | 0.022228 | 0.022228 | 0.0 | 2.07 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.00 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.03 Other | | 0.07148 | | | 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: 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 = 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 : 423389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423389 -1321.3684 -1321.3684 1321.2691 260.50394 -90.783291 3794.0866 -1321.3684 0 423400 -1321.3749 -1321.3749 161.77124 410.0116 187.34422 -112.04209 -1321.3749 0 423500 -1321.3766 -1321.3766 16.502767 27.534599 9.9692262 12.004476 -1321.3766 0 423600 -1321.3766 -1321.3766 -0.22781783 0.39171868 -6.2691041 5.1939319 -1321.3766 0 423700 -1321.3766 -1321.3766 3.2117784 5.2848836 0.96424602 3.3862056 -1321.3766 0 423796 -1321.3766 -1321.3766 0.28110265 0.17726548 0.44689741 0.21914507 -1321.3766 0 Loop time of 1.57376 on 1 procs for 407 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.36835599 -1321.37657072 -1321.37657072 Force two-norm initial, final = 4.03045 0.000546652 Force max component initial, final = 3.84241 0.000452652 Final line search alpha, max atom move = 1 0.000452652 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1922 | 1.1922 | 1.1922 | 0.0 | 75.75 Neigh | 0.24703 | 0.24703 | 0.24703 | 0.0 | 15.70 Comm | 0.03177 | 0.03177 | 0.03177 | 0.0 | 2.02 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.03 Other | | 0.1022 | | | 6.50 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: 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 = 119 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 : 423796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423796 -1320.7894 -1320.7894 2849.7063 -92.537391 359.42565 8282.2306 -1320.7894 0 423800 -1320.8015 -1320.8015 -7160.4102 -11046.616 -11926.541 1491.9258 -1320.8015 0 423900 -1320.8267 -1320.8267 -126.97647 103.13922 14.924812 -498.99344 -1320.8267 0 424000 -1320.8269 -1320.8269 -1.9451213 -8.4149031 -8.0589167 10.638456 -1320.8269 0 424100 -1320.8269 -1320.8269 -1.1837399 2.252885 3.1412305 -8.9453352 -1320.8269 0 424200 -1320.8269 -1320.8269 1.7038566 1.9144014 0.26358828 2.9335802 -1320.8269 0 424300 -1320.8269 -1320.8269 -0.0081846309 -0.53054963 0.31388884 0.1921069 -1320.8269 0 424400 -1320.8269 -1320.8269 0.014381058 -0.30143619 0.31821552 0.026363846 -1320.8269 0 424500 -1320.8269 -1320.8269 0.0086920152 0.83919516 -0.15915181 -0.6539673 -1320.8269 0 424526 -1320.8269 -1320.8269 -0.20817116 -0.27360311 -0.1065942 -0.24431617 -1320.8269 0 Loop time of 2.76218 on 1 procs for 730 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.78940436 -1320.82687543 -1320.82687543 Force two-norm initial, final = 8.78614 0.00039237 Force max component initial, final = 8.38886 0.000277234 Final line search alpha, max atom move = 1 0.000277234 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9266 | 1.9266 | 1.9266 | 0.0 | 69.75 Neigh | 0.42619 | 0.42619 | 0.42619 | 0.0 | 15.43 Comm | 0.083142 | 0.083142 | 0.083142 | 0.0 | 3.01 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.03 Other | | 0.3251 | | | 11.77 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: 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 = 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 : 424526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424526 -1320.0359 -1320.0359 3851.9814 -536.16114 647.44798 11444.657 -1320.0359 0 424600 -1320.1025 -1320.1025 221.27797 49.436093 379.59743 234.80039 -1320.1025 0 424700 -1320.1032 -1320.1032 -18.553281 -10.36049 -26.723516 -18.575837 -1320.1032 0 424800 -1320.1032 -1320.1032 -15.773025 -24.067189 -26.671159 3.4192724 -1320.1032 0 424900 -1320.1032 -1320.1032 -6.0567318 -5.3126083 -4.8875883 -7.9699988 -1320.1032 0 425000 -1320.1032 -1320.1032 -4.6496175 -2.8333422 -2.7910989 -8.3244115 -1320.1032 0 425100 -1320.1032 -1320.1032 1.0122464 1.8352272 -0.96549541 2.1670074 -1320.1032 0 425200 -1320.1032 -1320.1032 0.20116243 0.62032247 -0.19058557 0.1737504 -1320.1032 0 425300 -1320.1032 -1320.1032 0.32871501 -0.02045047 0.4932588 0.51333669 -1320.1032 0 425400 -1320.1032 -1320.1032 0.043136374 0.15804488 -0.0070987986 -0.021536961 -1320.1032 0 425500 -1320.1032 -1320.1032 -0.049289771 -0.076569221 -0.13626667 0.064966574 -1320.1032 0 425529 -1320.1032 -1320.1032 0.25710119 0.19088548 0.46371783 0.11670027 -1320.1032 0 Loop time of 3.76945 on 1 procs for 1003 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.0359194 -1320.10322214 -1320.10322214 Force two-norm initial, final = 12.1465 0.000532551 Force max component initial, final = 11.5954 0.000469982 Final line search alpha, max atom move = 1 0.000469982 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7494 | 2.7494 | 2.7494 | 0.0 | 72.94 Neigh | 0.51697 | 0.51697 | 0.51697 | 0.0 | 13.71 Comm | 0.1514 | 0.1514 | 0.1514 | 0.0 | 4.02 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.04 Other | | 0.3501 | | | 9.29 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: 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 = 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 : 425529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425529 -1319.2331 -1319.2331 4309.9379 -697.10246 791.15595 12835.76 -1319.2331 0 425600 -1319.3129 -1319.3129 -411.43378 255.30816 -933.67211 -555.93739 -1319.3129 0 425700 -1319.3154 -1319.3154 -12.361505 6.0802551 -28.024456 -15.140314 -1319.3154 0 425800 -1319.3154 -1319.3154 6.8192645 32.48371 -26.527175 14.501258 -1319.3154 0 425900 -1319.3154 -1319.3154 -1.0296998 2.3579897 -6.7454513 1.2983624 -1319.3154 0 426000 -1319.3154 -1319.3154 0.44697651 -0.16985956 1.0330008 0.47778827 -1319.3154 0 426100 -1319.3154 -1319.3154 0.17161045 0.26530203 0.33003962 -0.080510295 -1319.3154 0 426200 -1319.3154 -1319.3154 -0.002039827 0.060585356 -0.042509752 -0.024195085 -1319.3154 0 426300 -1319.3154 -1319.3154 -2.8912729e-06 -3.9917492e-05 -1.9072637e-06 3.3150937e-05 -1319.3154 0 426313 -1319.3154 -1319.3154 1.4543585e-05 -6.9322916e-06 6.6864656e-05 -1.6301609e-05 -1319.3154 0 Loop time of 2.99747 on 1 procs for 784 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.23312901 -1319.31540404 -1319.31540404 Force two-norm initial, final = 13.6255 7.19577e-08 Force max component initial, final = 13.0099 6.77982e-08 Final line search alpha, max atom move = 1 6.77982e-08 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1675 | 2.1675 | 2.1675 | 0.0 | 72.31 Neigh | 0.38439 | 0.38439 | 0.38439 | 0.0 | 12.82 Comm | 0.18147 | 0.18147 | 0.18147 | 0.0 | 6.05 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.04 Other | | 0.2629 | | | 8.77 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: 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 = 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 : 426313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426313 -1318.463 -1318.463 4205.9595 -973.61198 791.2563 12800.234 -1318.463 0 426400 -1318.5427 -1318.5427 77.175322 169.04109 84.893599 -22.408726 -1318.5427 0 426500 -1318.5438 -1318.5438 -28.981928 -50.960338 5.5208883 -41.506334 -1318.5438 0 426600 -1318.5438 -1318.5438 11.08598 17.102111 6.2998196 9.8560093 -1318.5438 0 426700 -1318.5438 -1318.5438 -8.1922314 -11.526036 2.8520691 -15.902727 -1318.5438 0 426800 -1318.5438 -1318.5438 0.53339366 0.79593038 0.21065944 0.59359114 -1318.5438 0 426900 -1318.5438 -1318.5438 -0.38851164 -0.55227238 -0.16993414 -0.4433284 -1318.5438 0 426957 -1318.5438 -1318.5438 0.031753369 0.094056892 0.10222397 -0.10102076 -1318.5438 0 Loop time of 2.19898 on 1 procs for 644 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.46303236 -1318.54378455 -1318.54378455 Force two-norm initial, final = 13.6016 0.000239216 Force max component initial, final = 12.9798 0.000103699 Final line search alpha, max atom move = 1 0.000103699 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5589 | 1.5589 | 1.5589 | 0.0 | 70.89 Neigh | 0.38002 | 0.38002 | 0.38002 | 0.0 | 17.28 Comm | 0.053642 | 0.053642 | 0.053642 | 0.0 | 2.44 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.04 Other | | 0.2054 | | | 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: 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 = 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 : 426957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426957 -1317.7681 -1317.7681 3998.0892 -938.05627 838.23111 12094.093 -1317.7681 0 427000 -1317.8348 -1317.8348 105.59333 160.53368 -128.495 284.74131 -1317.8348 0 427100 -1317.8381 -1317.8381 -10.84822 -8.7590877 -10.015892 -13.769679 -1317.8381 0 427200 -1317.8381 -1317.8381 -3.4292844 25.381474 -27.30051 -8.3688173 -1317.8381 0 427300 -1317.8381 -1317.8381 -1.2580658 0.89313275 -1.1662021 -3.5011281 -1317.8381 0 427400 -1317.8381 -1317.8381 -5.5992181 -4.1555208 -4.4188027 -8.2233307 -1317.8381 0 427500 -1317.8381 -1317.8381 -0.11312029 0.0023011157 0.08681008 -0.42847208 -1317.8381 0 427595 -1317.8381 -1317.8381 0.015944816 0.037333489 -0.0026203503 0.013121309 -1317.8381 0 Loop time of 1.8087 on 1 procs for 638 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.76807122 -1317.83814913 -1317.83814913 Force two-norm initial, final = 12.8382 4.06201e-05 Force max component initial, final = 12.2693 3.78946e-05 Final line search alpha, max atom move = 1 3.78946e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3133 | 1.3133 | 1.3133 | 0.0 | 72.61 Neigh | 0.25389 | 0.25389 | 0.25389 | 0.0 | 14.04 Comm | 0.054002 | 0.054002 | 0.054002 | 0.0 | 2.99 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.05 Other | | 0.1864 | | | 10.31 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: 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 = 213 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 : 427595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427595 -1317.1696 -1317.1696 3405.8172 -947.53815 675.05039 10489.939 -1317.1696 0 427600 -1317.203 -1317.203 -6795.145 -6744.8511 -5149.3412 -8491.2426 -1317.203 0 427700 -1317.2232 -1317.2232 -0.2356596 8.8799502 -6.1049871 -3.4819418 -1317.2232 0 427800 -1317.2235 -1317.2235 -1.8463919 1.3026495 -3.8546412 -2.9871841 -1317.2235 0 427900 -1317.2235 -1317.2235 -1.0563165 2.3822542 -1.5156817 -4.035522 -1317.2235 0 428000 -1317.2235 -1317.2235 -0.46099381 1.9780513 0.44422268 -3.8052554 -1317.2235 0 428100 -1317.2235 -1317.2235 -0.073185369 -0.003143994 -0.074380868 -0.14203125 -1317.2235 0 428143 -1317.2235 -1317.2235 0.10170005 0.16235832 0.06419383 0.078548009 -1317.2235 0 Loop time of 1.81739 on 1 procs for 548 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 = -1317.16957046 -1317.22349891 -1317.22349891 Force two-norm initial, final = 11.1503 0.000227345 Force max component initial, final = 10.6467 0.00016486 Final line search alpha, max atom move = 1 0.00016486 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3265 | 1.3265 | 1.3265 | 0.0 | 72.99 Neigh | 0.27992 | 0.27992 | 0.27992 | 0.0 | 15.40 Comm | 0.05015 | 0.05015 | 0.05015 | 0.0 | 2.76 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.04 Other | | 0.16 | | | 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: 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 = 151 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 : 428143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428143 -1316.6718 -1316.6718 2894.3805 -850.94524 575.28458 8958.8021 -1316.6718 0 428200 -1316.7094 -1316.7094 -32.798036 -24.112981 13.680869 -87.961996 -1316.7094 0 428300 -1316.7104 -1316.7104 3.0603884 3.5167166 -2.5844247 8.2488735 -1316.7104 0 428400 -1316.7105 -1316.7105 1.7676348 -9.2097379 11.053058 3.4595847 -1316.7105 0 428500 -1316.7105 -1316.7105 4.5872187 2.5368622 8.0696749 3.1551188 -1316.7105 0 428600 -1316.7105 -1316.7105 -0.17906653 -0.59635457 -0.66758419 0.72673916 -1316.7105 0 428638 -1316.7105 -1316.7105 -0.047958067 -0.20020189 -0.04345072 0.099778407 -1316.7105 0 Loop time of 1.95777 on 1 procs for 495 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.67175428 -1316.71047774 -1316.71047774 Force two-norm initial, final = 9.51283 0.000283204 Force max component initial, final = 9.09625 0.000203353 Final line search alpha, max atom move = 1 0.000203353 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3132 | 1.3132 | 1.3132 | 0.0 | 67.08 Neigh | 0.36081 | 0.36081 | 0.36081 | 0.0 | 18.43 Comm | 0.059054 | 0.059054 | 0.059054 | 0.0 | 3.02 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.04 Other | | 0.2238 | | | 11.43 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 428638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428638 -1316.2766 -1316.2766 2275.5205 -693.77545 446.55411 7073.7829 -1316.2766 0 428700 -1316.3007 -1316.3007 139.09331 375.26824 -5.9370184 47.948723 -1316.3007 0 428800 -1316.3014 -1316.3014 -7.6294967 -14.166625 -18.80321 10.081345 -1316.3014 0 428900 -1316.3014 -1316.3014 13.198488 25.132054 0.7987691 13.66464 -1316.3014 0 429000 -1316.3014 -1316.3014 -1.7575151 -1.7406825 -1.4978141 -2.0340487 -1316.3014 0 429100 -1316.3014 -1316.3014 -0.51635656 0.047541905 -0.24888741 -1.3477242 -1316.3014 0 429200 -1316.3014 -1316.3014 0.86316692 -0.17868794 1.5234566 1.2447321 -1316.3014 0 429300 -1316.3014 -1316.3014 0.087482168 -0.36767786 0.47894708 0.15117728 -1316.3014 0 429400 -1316.3014 -1316.3014 -0.00086194285 0.00025546103 0.04184371 -0.044685 -1316.3014 0 429434 -1316.3014 -1316.3014 0.0031444161 -0.075675242 0.025838752 0.059269738 -1316.3014 0 Loop time of 2.83384 on 1 procs for 796 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.27660674 -1316.30141768 -1316.30141768 Force two-norm initial, final = 7.51678 0.000126042 Force max component initial, final = 7.18478 7.68866e-05 Final line search alpha, max atom move = 1 7.68866e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.027 | 2.027 | 2.027 | 0.0 | 71.53 Neigh | 0.43809 | 0.43809 | 0.43809 | 0.0 | 15.46 Comm | 0.08176 | 0.08176 | 0.08176 | 0.0 | 2.89 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.03 Other | | 0.2858 | | | 10.08 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: 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 = 148 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429434 -1315.9821 -1315.9821 1649.7302 -616.25332 307.88464 5257.5592 -1315.9821 0 429500 -1315.9957 -1315.9957 -23.962242 15.859087 -4.7741533 -82.97166 -1315.9957 0 429600 -1315.996 -1315.996 2.7878452 -17.102288 4.2410761 21.224747 -1315.996 0 429700 -1315.996 -1315.996 -3.1358265 -0.95845274 -7.5617992 -0.88722751 -1315.996 0 429800 -1315.996 -1315.996 3.0649727 3.9493748 2.446722 2.7988211 -1315.996 0 429900 -1315.996 -1315.996 0.10922075 0.15910148 0.0044456524 0.1641151 -1315.996 0 430000 -1315.996 -1315.996 -0.0094784406 -0.0087030635 -0.026414508 0.0066822496 -1315.996 0 430035 -1315.996 -1315.996 -0.0040877567 -0.015935822 -0.0056770535 0.0093496057 -1315.996 0 Loop time of 2.27814 on 1 procs for 601 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 = -1315.98211006 -1315.99602265 -1315.99602265 Force two-norm initial, final = 5.5954 2.03494e-05 Force max component initial, final = 5.34155 1.61942e-05 Final line search alpha, max atom move = 1 1.61942e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6961 | 1.6961 | 1.6961 | 0.0 | 74.45 Neigh | 0.34461 | 0.34461 | 0.34461 | 0.0 | 15.13 Comm | 0.081188 | 0.081188 | 0.081188 | 0.0 | 3.56 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.03 Other | | 0.1553 | | | 6.82 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: 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 = 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 : 430035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430035 -1315.7865 -1315.7865 1111.2239 -398.94913 222.3574 3510.2636 -1315.7865 0 430100 -1315.7926 -1315.7926 51.991579 112.4135 79.740538 -36.1793 -1315.7926 0 430200 -1315.7927 -1315.7927 -1.357173 -11.239868 20.775493 -13.607144 -1315.7927 0 430300 -1315.7928 -1315.7928 -1.7490554 -1.3961267 -1.9654971 -1.8855423 -1315.7928 0 430400 -1315.7928 -1315.7928 -0.031956437 -0.13647898 0.33798437 -0.2973747 -1315.7928 0 430500 -1315.7928 -1315.7928 0.33945398 0.60082764 0.21990825 0.19762604 -1315.7928 0 430600 -1315.7928 -1315.7928 -0.41688319 -0.65735461 -0.29594249 -0.29735248 -1315.7928 0 430700 -1315.7928 -1315.7928 -0.14136293 0.16565145 -0.28522979 -0.30451046 -1315.7928 0 430711 -1315.7928 -1315.7928 0.04871326 0.31376093 0.059759905 -0.22738106 -1315.7928 0 Loop time of 2.47122 on 1 procs for 676 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.78647653 -1315.79275151 -1315.79275151 Force two-norm initial, final = 3.73306 0.000521058 Force max component initial, final = 3.56709 0.000318891 Final line search alpha, max atom move = 1 0.000318891 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8289 | 1.8289 | 1.8289 | 0.0 | 74.01 Neigh | 0.27812 | 0.27812 | 0.27812 | 0.0 | 11.25 Comm | 0.093646 | 0.093646 | 0.093646 | 0.0 | 3.79 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.04 Other | | 0.2695 | | | 10.90 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: 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 = 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 : 430711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430711 -1315.6885 -1315.6885 578.10443 -146.10974 110.26124 1770.1618 -1315.6885 0 430800 -1315.6901 -1315.6901 -74.122234 -40.858924 -90.626506 -90.881272 -1315.6901 0 430900 -1315.6901 -1315.6901 3.0429055 4.0848359 3.5783181 1.4655624 -1315.6901 0 431000 -1315.6901 -1315.6901 1.3195261 2.0696476 8.8564192 -6.9674885 -1315.6901 0 431033 -1315.6901 -1315.6901 -0.57386897 -0.70787443 -0.11865975 -0.89507275 -1315.6901 0 Loop time of 1.36741 on 1 procs for 322 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.68848184 -1315.69009297 -1315.69009297 Force two-norm initial, final = 1.87685 0.00124575 Force max component initial, final = 1.79908 0.000909696 Final line search alpha, max atom move = 1 0.000909696 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9655 | 0.9655 | 0.9655 | 0.0 | 70.61 Neigh | 0.22813 | 0.22813 | 0.22813 | 0.0 | 16.68 Comm | 0.0565 | 0.0565 | 0.0565 | 0.0 | 4.13 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.03 Other | | 0.1168 | | | 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: 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 = 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 : 431033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431033 -1315.6867 -1315.6867 8.5947793 -20.386377 17.207197 28.963518 -1315.6867 0 431100 -1315.6867 -1315.6867 -0.88614987 -1.2908228 1.4763027 -2.8439295 -1315.6867 0 431200 -1315.6867 -1315.6867 -0.57012928 -0.69344394 -0.34326809 -0.6736758 -1315.6867 0 431300 -1315.6867 -1315.6867 0.0073368554 0.016932001 0.0066485735 -0.0015700083 -1315.6867 0 431400 -1315.6867 -1315.6867 -5.711407e-06 -0.00041029241 -0.00047624352 0.00086940171 -1315.6867 0 431485 -1315.6867 -1315.6867 3.8780712e-06 2.4879178e-06 -1.3569187e-06 1.0503214e-05 -1315.6867 0 Loop time of 1.45305 on 1 procs for 452 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.68673646 -1315.68673819 -1315.68673819 Force two-norm initial, final = 0.0437926 1.10925e-08 Force max component initial, final = 0.0294389 1.06756e-08 Final line search alpha, max atom move = 1 1.06756e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2366 | 1.2366 | 1.2366 | 0.0 | 85.10 Neigh | 0.014879 | 0.014879 | 0.014879 | 0.0 | 1.02 Comm | 0.062973 | 0.062973 | 0.062973 | 0.0 | 4.33 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.04 Other | | 0.1379 | | | 9.49 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: 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 = 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 : 431485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431485 -1315.782 -1315.782 -483.88921 218.40026 -96.207002 -1573.8609 -1315.782 0 431500 -1315.7831 -1315.7831 203.2653 74.466191 -12.560158 547.88988 -1315.7831 0 431600 -1315.7833 -1315.7833 -8.5725967 0.70914216 -22.629157 -3.7977757 -1315.7833 0 431700 -1315.7833 -1315.7833 2.0881112 5.4719314 4.549522 -3.7571198 -1315.7833 0 431800 -1315.7833 -1315.7833 0.20848641 -0.19293776 0.69464158 0.12375541 -1315.7833 0 431900 -1315.7833 -1315.7833 0.38907331 -0.63845195 0.80019269 1.0054792 -1315.7833 0 432000 -1315.7833 -1315.7833 -0.33290124 -0.34534456 -0.49083194 -0.16252723 -1315.7833 0 432100 -1315.7833 -1315.7833 -0.14244119 -0.19560079 -0.17149774 -0.060225056 -1315.7833 0 432200 -1315.7833 -1315.7833 0.0027651201 0.011401998 -0.0048718156 0.0017651783 -1315.7833 0 432267 -1315.7833 -1315.7833 -3.3987904e-05 -0.00069710655 0.00034612156 0.00024902127 -1315.7833 0 Loop time of 2.14417 on 1 procs for 782 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.78199933 -1315.78333507 -1315.78333507 Force two-norm initial, final = 1.67915 1.61969e-06 Force max component initial, final = 1.59969 7.08496e-07 Final line search alpha, max atom move = 1 7.08496e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7411 | 1.7411 | 1.7411 | 0.0 | 81.20 Neigh | 0.10703 | 0.10703 | 0.10703 | 0.0 | 4.99 Comm | 0.07857 | 0.07857 | 0.07857 | 0.0 | 3.66 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.04 Other | | 0.2163 | | | 10.09 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: 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 = 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 : 432267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432267 -1315.9742 -1315.9742 -1005.1448 367.91111 -193.77481 -3189.5707 -1315.9742 0 432300 -1315.9793 -1315.9793 83.425033 -124.65106 138.30559 236.62057 -1315.9793 0 432400 -1315.9798 -1315.9798 -37.925265 -56.597107 -34.721382 -22.457306 -1315.9798 0 432500 -1315.9798 -1315.9798 -0.89217054 -1.0205999 0.17887964 -1.8347913 -1315.9798 0 432600 -1315.9798 -1315.9798 2.1173322 3.180237 0.98914971 2.18261 -1315.9798 0 432700 -1315.9798 -1315.9798 0.16199366 0.18662325 0.15898914 0.14036858 -1315.9798 0 432800 -1315.9798 -1315.9798 0.037579587 0.053865887 0.077147379 -0.018274505 -1315.9798 0 432900 -1315.9798 -1315.9798 0.21195522 0.23378711 0.2228041 0.17927444 -1315.9798 0 433000 -1315.9798 -1315.9798 -0.089222995 -0.14725905 -0.028288998 -0.092120936 -1315.9798 0 433100 -1315.9798 -1315.9798 -0.00023831941 -0.0002351809 -0.00051897181 3.9194483e-05 -1315.9798 0 433200 -1315.9798 -1315.9798 -6.3606522e-06 1.1168805e-06 -1.2035467e-05 -8.1633702e-06 -1315.9798 0 433300 -1315.9798 -1315.9798 -2.2895553e-07 -6.5379227e-08 4.8198147e-07 -1.1034688e-06 -1315.9798 0 433301 -1315.9798 -1315.9798 3.1967521e-06 -4.885398e-07 5.4078103e-06 4.6709859e-06 -1315.9798 0 Loop time of 3.52369 on 1 procs for 1034 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.97421566 -1315.97977042 -1315.97977042 Force two-norm initial, final = 3.39255 7.44786e-09 Force max component initial, final = 3.24171 5.49553e-09 Final line search alpha, max atom move = 1 5.49553e-09 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7628 | 2.7628 | 2.7628 | 0.0 | 78.41 Neigh | 0.28117 | 0.28117 | 0.28117 | 0.0 | 7.98 Comm | 0.16008 | 0.16008 | 0.16008 | 0.0 | 4.54 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.01 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.04 Other | | 0.3181 | | | 9.03 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: 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 = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433301 -1316.265 -1316.265 -1504.9282 508.01973 -277.34678 -4745.4577 -1316.265 0 433400 -1316.2775 -1316.2775 -19.546312 -14.416875 -11.021731 -33.20033 -1316.2775 0 433500 -1316.2776 -1316.2776 -10.17266 -11.198631 -13.636574 -5.682774 -1316.2776 0 433600 -1316.2776 -1316.2776 -0.77759269 -2.2323635 1.983596 -2.0840106 -1316.2776 0 433700 -1316.2776 -1316.2776 -0.051414024 0.42738557 -1.2145074 0.63287974 -1316.2776 0 433800 -1316.2776 -1316.2776 0.16930059 0.059796093 0.037750518 0.41035516 -1316.2776 0 433900 -1316.2776 -1316.2776 -0.11203411 -0.19717468 -0.098316879 -0.040610771 -1316.2776 0 434000 -1316.2776 -1316.2776 -0.016886581 0.024159389 -0.058785205 -0.016033929 -1316.2776 0 434100 -1316.2776 -1316.2776 0.00023412861 3.5300181e-05 -0.00018683571 0.00085392137 -1316.2776 0 434200 -1316.2776 -1316.2776 0.00079234593 0.0015312084 0.002147988 -0.0013021586 -1316.2776 0 434300 -1316.2776 -1316.2776 -1.3276525e-05 -1.7123581e-05 2.3521977e-05 -4.6227973e-05 -1316.2776 0 434400 -1316.2776 -1316.2776 5.7499624e-06 5.4036493e-06 3.3473836e-06 8.4988543e-06 -1316.2776 0 434420 -1316.2776 -1316.2776 -3.5663144e-06 -3.3049196e-06 -3.7523299e-06 -3.6416938e-06 -1316.2776 0 Loop time of 3.60132 on 1 procs for 1119 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.26504673 -1316.27760024 -1316.27760024 Force two-norm initial, final = 5.04329 6.39538e-09 Force max component initial, final = 4.82237 3.81243e-09 Final line search alpha, max atom move = 1 3.81243e-09 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.717 | 2.717 | 2.717 | 0.0 | 75.44 Neigh | 0.36802 | 0.36802 | 0.36802 | 0.0 | 10.22 Comm | 0.1124 | 0.1124 | 0.1124 | 0.0 | 3.12 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.017009 | 0.017009 | 0.017009 | 0.0 | 0.47 Other | | 0.3866 | | | 10.74 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: 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 = 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 : 434420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434420 -1316.6568 -1316.6568 -2045.5783 581.84953 -424.3958 -6294.1887 -1316.6568 0 434500 -1316.6789 -1316.6789 -550.63641 -1152.0148 -479.01869 -20.875697 -1316.6789 0 434600 -1316.6791 -1316.6791 -1.8782293 -1.845927 -1.6093869 -2.1793741 -1316.6791 0 434700 -1316.6791 -1316.6791 19.644614 25.803485 11.065071 22.065287 -1316.6791 0 434800 -1316.6791 -1316.6791 1.031402 3.6824519 0.017012193 -0.60525811 -1316.6791 0 434900 -1316.6791 -1316.6791 -0.39633022 -0.63106162 -0.2457909 -0.31213815 -1316.6791 0 435000 -1316.6791 -1316.6791 -0.024522731 0.038185756 0.070285456 -0.1820394 -1316.6791 0 435067 -1316.6791 -1316.6791 0.069557951 0.51361397 -0.038563064 -0.26637705 -1316.6791 0 Loop time of 1.13577 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 = -1316.65675016 -1316.67909717 -1316.67909717 Force two-norm initial, final = 6.68185 0.000618856 Force max component initial, final = 6.39489 0.00052167 Final line search alpha, max atom move = 1 0.00052167 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83439 | 0.83439 | 0.83439 | 0.0 | 73.46 Neigh | 0.14736 | 0.14736 | 0.14736 | 0.0 | 12.97 Comm | 0.044888 | 0.044888 | 0.044888 | 0.0 | 3.95 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.07 Other | | 0.1082 | | | 9.53 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: 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 = 141 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 : 435067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435067 -1317.1505 -1317.1505 -2493.7041 686.56286 -490.21692 -7677.4581 -1317.1505 0 435100 -1317.1816 -1317.1816 -219.73615 -326.11683 -62.724478 -270.36715 -1317.1816 0 435200 -1317.1846 -1317.1846 2.3179746 30.227615 -73.02434 49.750649 -1317.1846 0 435300 -1317.1848 -1317.1848 24.61656 49.339952 23.195208 1.3145202 -1317.1848 0 435400 -1317.1848 -1317.1848 0.22560724 0.65317913 -1.4233877 1.4470303 -1317.1848 0 435500 -1317.1848 -1317.1848 0.067173536 -0.57531197 0.21194254 0.56489004 -1317.1848 0 435600 -1317.1848 -1317.1848 0.010184521 0.0085688797 -0.007697989 0.029682672 -1317.1848 0 435674 -1317.1848 -1317.1848 -0.006114247 -0.0033219951 -0.010636939 -0.0043838072 -1317.1848 0 Loop time of 1.66653 on 1 procs for 607 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.1504953 -1317.18483566 -1317.18483566 Force two-norm initial, final = 8.15145 1.21983e-05 Force max component initial, final = 7.79812 1.08008e-05 Final line search alpha, max atom move = 1 1.08008e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2334 | 1.2334 | 1.2334 | 0.0 | 74.01 Neigh | 0.23724 | 0.23724 | 0.23724 | 0.0 | 14.24 Comm | 0.043205 | 0.043205 | 0.043205 | 0.0 | 2.59 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.04 Other | | 0.1518 | | | 9.11 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: 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 = 172 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 : 435674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435674 -1317.7448 -1317.7448 -2909.1943 781.70565 -559.40042 -8949.8882 -1317.7448 0 435700 -1317.7882 -1317.7882 840.73835 502.45481 1309.2001 710.56013 -1317.7882 0 435800 -1317.7922 -1317.7922 -85.002006 29.608332 -213.55783 -71.05652 -1317.7922 0 435900 -1317.7924 -1317.7924 -4.1473843 11.71222 26.72193 -50.876303 -1317.7924 0 436000 -1317.7925 -1317.7925 5.2704138 33.762724 -45.008044 27.056561 -1317.7925 0 436100 -1317.7925 -1317.7925 0.077825167 -0.067505337 0.1298025 0.17117834 -1317.7925 0 436172 -1317.7925 -1317.7925 -0.41604072 -0.076668324 -0.40492537 -0.76652848 -1317.7925 0 Loop time of 2.04651 on 1 procs for 498 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.74483165 -1317.79245154 -1317.79245154 Force two-norm initial, final = 9.50392 0.000968995 Force max component initial, final = 9.08744 0.000778324 Final line search alpha, max atom move = 1 0.000778324 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2614 | 1.2614 | 1.2614 | 0.0 | 61.64 Neigh | 0.56443 | 0.56443 | 0.56443 | 0.0 | 27.58 Comm | 0.096537 | 0.096537 | 0.096537 | 0.0 | 4.72 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.03 Other | | 0.1234 | | | 6.03 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 = 256 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 : 436172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436172 -1318.4302 -1318.4302 -3289.8357 788.21083 -651.94233 -10005.776 -1318.4302 0 436200 -1318.4859 -1318.4859 763.65703 757.22409 1409.973 123.77397 -1318.4859 0 436300 -1318.4909 -1318.4909 -2.5680319 0.13308908 37.820019 -45.657204 -1318.4909 0 436400 -1318.4912 -1318.4912 -6.4161099 -3.9890724 -1.2853257 -13.973932 -1318.4912 0 436500 -1318.4912 -1318.4912 6.0239857 0.44373654 -0.77941067 18.407631 -1318.4912 0 436600 -1318.4912 -1318.4912 -1.3026727 -1.5679671 -4.836769 2.496718 -1318.4912 0 436700 -1318.4912 -1318.4912 0.17509292 0.52489277 0.041934667 -0.041548682 -1318.4912 0 436800 -1318.4912 -1318.4912 0.0044633494 -0.031248744 0.037990437 0.0066483557 -1318.4912 0 436900 -1318.4912 -1318.4912 0.0015420933 0.0015175978 0.0014750144 0.0016336675 -1318.4912 0 437000 -1318.4912 -1318.4912 -1.2608945e-07 -7.1271056e-07 3.2444351e-07 9.998716e-09 -1318.4912 0 437034 -1318.4912 -1318.4912 7.2833222e-08 3.372908e-07 2.1729371e-07 -3.3608484e-07 -1318.4912 0 Loop time of 2.38044 on 1 procs for 862 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.43021295 -1318.49121812 -1318.49121812 Force two-norm initial, final = 10.6241 5.43492e-10 Force max component initial, final = 10.1556 3.42161e-10 Final line search alpha, max atom move = 1 3.42161e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7826 | 1.7826 | 1.7826 | 0.0 | 74.89 Neigh | 0.25806 | 0.25806 | 0.25806 | 0.0 | 10.84 Comm | 0.12002 | 0.12002 | 0.12002 | 0.0 | 5.04 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.05 Other | | 0.2184 | | | 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: 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 = 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 : 437034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437034 -1319.1872 -1319.1872 -3524.5723 743.83326 -666.27807 -10651.272 -1319.1872 0 437100 -1319.2565 -1319.2565 174.11537 254.1582 279.04022 -10.852319 -1319.2565 0 437200 -1319.258 -1319.258 -53.339463 55.865186 -189.62685 -26.256723 -1319.258 0 437300 -1319.2581 -1319.2581 10.218407 8.4447961 5.2183473 16.992076 -1319.2581 0 437400 -1319.2581 -1319.2581 -0.49750788 -7.3583717 4.1242931 1.7415549 -1319.2581 0 437500 -1319.2581 -1319.2581 -1.5155275 -0.43447054 1.092477 -5.2045891 -1319.2581 0 437600 -1319.2581 -1319.2581 -0.036589489 0.034489031 -0.011749937 -0.13250756 -1319.2581 0 437601 -1319.2581 -1319.2581 0.014502927 -0.012568464 0.039227926 0.01684932 -1319.2581 0 Loop time of 1.61057 on 1 procs for 567 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.18724847 -1319.2580742 -1319.2580742 Force two-norm initial, final = 11.3086 7.31666e-05 Force max component initial, final = 10.806 3.97819e-05 Final line search alpha, max atom move = 1 3.97819e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9666 | 0.9666 | 0.9666 | 0.0 | 60.02 Neigh | 0.4151 | 0.4151 | 0.4151 | 0.0 | 25.77 Comm | 0.095497 | 0.095497 | 0.095497 | 0.0 | 5.93 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.04 Other | | 0.1326 | | | 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: 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 = 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 : 437601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437601 -1319.9734 -1319.9734 -3546.6802 645.60458 -609.84313 -10675.802 -1319.9734 0 437700 -1320.0455 -1320.0455 -30.130689 145.52402 -179.13358 -56.782508 -1320.0455 0 437800 -1320.0458 -1320.0458 -0.057201937 -2.855712 4.620793 -1.9366868 -1320.0458 0 437900 -1320.0458 -1320.0458 -4.5329746 -13.421074 -9.9219304 9.7440806 -1320.0458 0 438000 -1320.0458 -1320.0458 0.41674682 0.53310987 -0.54846941 1.2656 -1320.0458 0 438100 -1320.0458 -1320.0458 -0.10142571 0.09852477 -0.3203563 -0.082445595 -1320.0458 0 438200 -1320.0458 -1320.0458 -0.12828767 -0.044536021 -0.20916858 -0.13115842 -1320.0458 0 438300 -1320.0458 -1320.0458 -0.016095015 -0.022851389 -0.088023931 0.062590273 -1320.0458 0 438400 -1320.0458 -1320.0458 -0.0047933166 0.005299212 -0.011588043 -0.0080911187 -1320.0458 0 438500 -1320.0458 -1320.0458 -1.9273332e-05 -0.00012377912 -4.9650194e-06 7.0924141e-05 -1320.0458 0 438600 -1320.0458 -1320.0458 3.1491289e-05 9.8666552e-06 1.1192781e-05 7.341443e-05 -1320.0458 0 438666 -1320.0458 -1320.0458 -7.1727975e-08 -5.1382424e-08 3.3958476e-08 -1.9775998e-07 -1320.0458 0 Loop time of 2.22136 on 1 procs for 1065 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.97340577 -1320.0458314 -1320.0458314 Force two-norm initial, final = 11.333 5.78479e-10 Force max component initial, final = 10.8259 2.00553e-10 Final line search alpha, max atom move = 1 2.00553e-10 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6825 | 1.6825 | 1.6825 | 0.0 | 75.74 Neigh | 0.29051 | 0.29051 | 0.29051 | 0.0 | 13.08 Comm | 0.083894 | 0.083894 | 0.083894 | 0.0 | 3.78 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.05 Other | | 0.163 | | | 7.34 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: 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 = 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 : 438666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438666 -1320.7154 -1320.7154 -3299.1662 422.86385 -513.91314 -9806.4493 -1320.7154 0 438700 -1320.772 -1320.772 393.05218 44.950888 1123.7618 10.443884 -1320.772 0 438800 -1320.7764 -1320.7764 -63.727429 -108.56889 -48.840228 -33.773172 -1320.7764 0 438900 -1320.7767 -1320.7767 -1.9917795 -2.8041866 -10.504283 7.3331306 -1320.7767 0 439000 -1320.7768 -1320.7768 -1.0814979 -1.4121482 -0.82627931 -1.0060662 -1320.7768 0 439100 -1320.7768 -1320.7768 -9.666533 -7.1869308 -17.182388 -4.6302806 -1320.7768 0 439200 -1320.7768 -1320.7768 -0.089434956 -0.30452898 0.11244927 -0.076225156 -1320.7768 0 439274 -1320.7768 -1320.7768 -0.081150554 -0.13156359 -0.13665277 0.024764698 -1320.7768 0 Loop time of 1.28088 on 1 procs for 608 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 = -1320.71537565 -1320.77675857 -1320.77675857 Force two-norm initial, final = 10.4025 0.000232901 Force max component initial, final = 9.93987 0.000138464 Final line search alpha, max atom move = 1 0.000138464 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86119 | 0.86119 | 0.86119 | 0.0 | 67.23 Neigh | 0.26067 | 0.26067 | 0.26067 | 0.0 | 20.35 Comm | 0.047297 | 0.047297 | 0.047297 | 0.0 | 3.69 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.1109 | | | 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: 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 = 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 : 439274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439274 -1321.3054 -1321.3054 -2608.6796 99.390318 -326.64519 -7598.7839 -1321.3054 0 439300 -1321.3386 -1321.3386 -789.27243 -858.25239 -1110.5997 -398.96522 -1321.3386 0 439400 -1321.3419 -1321.3419 -4.5853327 -30.900474 63.671645 -46.527169 -1321.3419 0 439500 -1321.3419 -1321.3419 -10.968973 9.6426773 -26.529991 -16.019606 -1321.3419 0 439600 -1321.342 -1321.342 -18.248103 -1.9475342 -74.666661 21.869885 -1321.342 0 439700 -1321.342 -1321.342 -0.23477061 -0.55998203 0.25393785 -0.39826764 -1321.342 0 439800 -1321.342 -1321.342 0.13732927 0.18900493 0.051751387 0.17123148 -1321.342 0 439900 -1321.342 -1321.342 -0.036256735 0.095788428 0.099148158 -0.30370679 -1321.342 0 440000 -1321.342 -1321.342 0.000414805 -0.0038792589 -0.0031903699 0.0083140438 -1321.342 0 440100 -1321.342 -1321.342 6.8483697e-07 -6.4800582e-06 8.1041651e-06 4.3040403e-07 -1321.342 0 440169 -1321.342 -1321.342 1.3546077e-07 6.1267582e-08 2.3313401e-07 1.1198071e-07 -1321.342 0 Loop time of 1.75615 on 1 procs for 895 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.30539901 -1321.34195632 -1321.34195632 Force two-norm initial, final = 8.05535 8.49127e-10 Force max component initial, final = 7.69907 2.36149e-10 Final line search alpha, max atom move = 1 2.36149e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.237 | 1.237 | 1.237 | 0.0 | 70.44 Neigh | 0.28288 | 0.28288 | 0.28288 | 0.0 | 16.11 Comm | 0.086996 | 0.086996 | 0.086996 | 0.0 | 4.95 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.05 Other | | 0.1481 | | | 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: 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 = 200 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 : 440169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440169 -1321.6187 -1321.6187 -1337.0998 -179.15476 65.870074 -3898.0146 -1321.6187 0 440200 -1321.6274 -1321.6274 -422.45568 -754.01842 -4.8023449 -508.54627 -1321.6274 0 440300 -1321.6281 -1321.6281 -129.64081 -174.23054 -172.14534 -42.546546 -1321.6281 0 440400 -1321.6281 -1321.6281 -3.407907 -11.319101 3.3883715 -2.2929918 -1321.6281 0 440500 -1321.6281 -1321.6281 -0.15114688 -1.4720501 -0.10511592 1.1237254 -1321.6281 0 440600 -1321.6281 -1321.6281 -0.45074056 -1.1292624 0.13773936 -0.36069861 -1321.6281 0 440700 -1321.6281 -1321.6281 -0.037780434 -0.14239155 -0.11616972 0.14521996 -1321.6281 0 440800 -1321.6281 -1321.6281 0.0015526165 0.0054256043 0.0048426121 -0.0056103669 -1321.6281 0 440900 -1321.6281 -1321.6281 -0.00027809972 -0.011950291 -0.012024038 0.02314003 -1321.6281 0 441000 -1321.6281 -1321.6281 -6.6723691e-07 1.2115474e-06 -7.3625293e-06 4.1492711e-06 -1321.6281 0 441100 -1321.6281 -1321.6281 -7.5334369e-07 -9.0429225e-07 -1.147729e-06 -2.0800986e-07 -1321.6281 0 441127 -1321.6281 -1321.6281 1.6136005e-07 2.3895971e-07 1.8277145e-08 2.268433e-07 -1321.6281 0 Loop time of 1.93469 on 1 procs for 958 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.61868538 -1321.62809675 -1321.62809675 Force two-norm initial, final = 4.13619 3.55143e-10 Force max component initial, final = 3.94828 2.41996e-10 Final line search alpha, max atom move = 1 2.41996e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.479 | 1.479 | 1.479 | 0.0 | 76.45 Neigh | 0.23869 | 0.23869 | 0.23869 | 0.0 | 12.34 Comm | 0.065287 | 0.065287 | 0.065287 | 0.0 | 3.37 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.06 Other | | 0.1503 | | | 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: 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 = 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 : 441127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441127 -1321.5723 -1321.5723 252.66275 -557.54861 511.39297 804.14389 -1321.5723 0 441200 -1321.5727 -1321.5727 70.615588 29.398983 6.0521153 176.39566 -1321.5727 0 441300 -1321.5727 -1321.5727 6.9061116 10.289961 9.4850899 0.94328348 -1321.5727 0 441400 -1321.5727 -1321.5727 -0.42692306 -0.61863021 -0.46467251 -0.19746647 -1321.5727 0 441500 -1321.5727 -1321.5727 0.10491598 0.3849875 -0.25292453 0.18268496 -1321.5727 0 441600 -1321.5727 -1321.5727 0.0079666262 0.11744667 -0.037970626 -0.055576168 -1321.5727 0 441680 -1321.5727 -1321.5727 0.00046507952 0.0010615433 0.00083686154 -0.00050316631 -1321.5727 0 Loop time of 0.986817 on 1 procs for 553 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.57228887 -1321.57269445 -1321.57269445 Force two-norm initial, final = 1.14564 1.52148e-06 Force max component initial, final = 0.814394 1.07516e-06 Final line search alpha, max atom move = 1 1.07516e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76678 | 0.76678 | 0.76678 | 0.0 | 77.70 Neigh | 0.074863 | 0.074863 | 0.074863 | 0.0 | 7.59 Comm | 0.057946 | 0.057946 | 0.057946 | 0.0 | 5.87 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.06 Other | | 0.08648 | | | 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: 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 = 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 : 441680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441680 -1321.1861 -1321.1861 1790.2774 -977.85732 937.554 5411.1354 -1321.1861 0 441700 -1321.2013 -1321.2013 -804.99698 -1458.2868 -393.83649 -562.8676 -1321.2013 0 441800 -1321.2028 -1321.2028 -59.437211 -135.6863 -126.73577 84.110434 -1321.2028 0 441900 -1321.2028 -1321.2028 -7.6264105 -10.075072 -8.3396437 -4.4645159 -1321.2028 0 442000 -1321.2028 -1321.2028 -1.0737525 -1.2029124 -1.378659 -0.63968603 -1321.2028 0 442100 -1321.2028 -1321.2028 1.0532351 -0.45442526 2.3367917 1.2773388 -1321.2028 0 442200 -1321.2028 -1321.2028 1.1686478 2.7939291 1.3761126 -0.66409813 -1321.2028 0 442300 -1321.2028 -1321.2028 -0.31725818 -0.58592944 0.23524923 -0.60109435 -1321.2028 0 442339 -1321.2028 -1321.2028 -0.0022040286 -0.28429592 0.24832635 0.029357491 -1321.2028 0 Loop time of 1.17234 on 1 procs for 659 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 = -1321.18606569 -1321.20281772 -1321.20281772 Force two-norm initial, final = 5.90133 0.000413555 Force max component initial, final = 5.48025 0.000288017 Final line search alpha, max atom move = 1 0.000288017 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8276 | 0.8276 | 0.8276 | 0.0 | 70.59 Neigh | 0.17796 | 0.17796 | 0.17796 | 0.0 | 15.18 Comm | 0.046513 | 0.046513 | 0.046513 | 0.0 | 3.97 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.07 Other | | 0.1193 | | | 10.18 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: 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 = 167 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 : 442339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442339 -1320.5737 -1320.5737 3109.4246 -1047.6784 1268.6238 9107.3285 -1320.5737 0 442400 -1320.616 -1320.616 227.76485 512.09118 -52.427945 223.6313 -1320.616 0 442500 -1320.6173 -1320.6173 -20.912784 -64.70157 2.3833472 -0.42012929 -1320.6173 0 442600 -1320.6173 -1320.6173 3.972992 -1.9050207 5.124018 8.6999787 -1320.6173 0 442700 -1320.6174 -1320.6174 1.174538 1.1490706 1.0807258 1.2938174 -1320.6174 0 442800 -1320.6174 -1320.6174 -1.4142254 -1.3699125 -1.8899161 -0.98284765 -1320.6174 0 442900 -1320.6174 -1320.6174 -0.0034064437 -0.039636896 0.00045084123 0.028966724 -1320.6174 0 443000 -1320.6174 -1320.6174 -0.084976 -0.043114753 -0.13324237 -0.078570872 -1320.6174 0 443100 -1320.6174 -1320.6174 1.6495249e-05 0.00016957929 -0.00013568676 1.5593221e-05 -1320.6174 0 443200 -1320.6174 -1320.6174 5.1215457e-07 2.4659998e-05 2.9913179e-06 -2.6114852e-05 -1320.6174 0 443209 -1320.6174 -1320.6174 -8.5689589e-06 -3.0735493e-05 5.1439239e-06 -1.153077e-07 -1320.6174 0 Loop time of 2.52632 on 1 procs for 870 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.57368763 -1320.61735494 -1320.61735494 Force two-norm initial, final = 9.78263 3.19964e-08 Force max component initial, final = 9.22535 3.11484e-08 Final line search alpha, max atom move = 1 3.11484e-08 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9672 | 1.9672 | 1.9672 | 0.0 | 77.87 Neigh | 0.26734 | 0.26734 | 0.26734 | 0.0 | 10.58 Comm | 0.074305 | 0.074305 | 0.074305 | 0.0 | 2.94 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.04 Other | | 0.2162 | | | 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: 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 = 205 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 : 443209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443209 -1319.8686 -1319.8686 3671.8372 -1227.0717 1338.501 10904.082 -1319.8686 0 443300 -1319.929 -1319.929 -195.18948 -124.00997 -354.26918 -107.28928 -1319.929 0 443400 -1319.9298 -1319.9298 -1.1236481 38.448449 -26.386585 -15.432809 -1319.9298 0 443500 -1319.9298 -1319.9298 -0.06139715 -0.83464759 0.16049733 0.48995881 -1319.9298 0 443600 -1319.9298 -1319.9298 4.3576176 0.97766189 6.8402798 5.2549111 -1319.9298 0 443700 -1319.9298 -1319.9298 -0.29660752 -1.2764849 -0.94331839 1.3299807 -1319.9298 0 443800 -1319.9298 -1319.9298 0.0068086806 0.059973477 0.022206683 -0.061754119 -1319.9298 0 443811 -1319.9298 -1319.9298 -0.11357239 -0.30227173 0.040590872 -0.079036315 -1319.9298 0 Loop time of 2.16525 on 1 procs for 602 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.86864133 -1319.92980404 -1319.92980404 Force two-norm initial, final = 11.6894 0.000324572 Force max component initial, final = 11.0489 0.000306447 Final line search alpha, max atom move = 1 0.000306447 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5377 | 1.5377 | 1.5377 | 0.0 | 71.02 Neigh | 0.37871 | 0.37871 | 0.37871 | 0.0 | 17.49 Comm | 0.062128 | 0.062128 | 0.062128 | 0.0 | 2.87 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.016001 | 0.016001 | 0.016001 | 0.0 | 0.74 Other | | 0.1706 | | | 7.88 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: 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 = 175 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 : 443811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443811 -1319.4814 -1319.4814 2244.9572 499.35212 -354.96853 6590.488 -1319.4814 0 443900 -1319.5043 -1319.5043 -461.90557 -409.0348 -349.05678 -627.62515 -1319.5043 0 444000 -1319.5044 -1319.5044 -4.6640993 -6.0026006 -14.421194 6.4314965 -1319.5044 0 444100 -1319.5044 -1319.5044 2.1591086 11.647046 -3.6321712 -1.537549 -1319.5044 0 444200 -1319.5044 -1319.5044 0.49014212 0.98135319 -0.0055095926 0.49458277 -1319.5044 0 444300 -1319.5044 -1319.5044 0.018073284 0.087268465 0.094419376 -0.12746799 -1319.5044 0 444400 -1319.5044 -1319.5044 -0.20609123 -0.23914741 -0.35387921 -0.025247053 -1319.5044 0 444500 -1319.5044 -1319.5044 -0.019851081 0.012699938 -0.023530155 -0.048723027 -1319.5044 0 444600 -1319.5044 -1319.5044 0.00016661597 0.00040870453 -0.00044278203 0.00053392542 -1319.5044 0 444700 -1319.5044 -1319.5044 7.6153031e-08 8.1065832e-09 2.2508611e-07 -4.7335985e-09 -1319.5044 0 444773 -1319.5044 -1319.5044 -7.9374884e-08 -3.0731564e-08 -1.2218829e-07 -8.5204793e-08 -1319.5044 0 Loop time of 2.3236 on 1 procs for 962 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.48141954 -1319.50438207 -1319.50438207 Force two-norm initial, final = 7.00291 1.5771e-10 Force max component initial, final = 6.68056 1.23893e-10 Final line search alpha, max atom move = 1 1.23893e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8308 | 1.8308 | 1.8308 | 0.0 | 78.79 Neigh | 0.15112 | 0.15112 | 0.15112 | 0.0 | 6.50 Comm | 0.085826 | 0.085826 | 0.085826 | 0.0 | 3.69 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.05 Other | | 0.2544 | | | 10.95 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: 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 = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444773 -1318.7145 -1318.7145 3875.5155 -1214.2902 1074.0982 11766.738 -1318.7145 0 444800 -1318.7781 -1318.7781 -16.29568 -438.0284 -221.40392 610.54527 -1318.7781 0 444900 -1318.7835 -1318.7835 -158.69964 -383.58231 -29.728275 -62.788322 -1318.7835 0 445000 -1318.7839 -1318.7839 -19.625068 -23.58105 -1.9564392 -33.337715 -1318.7839 0 445100 -1318.7839 -1318.7839 -4.3712813 5.6741669 -7.1804685 -11.607542 -1318.7839 0 445200 -1318.7839 -1318.7839 -0.16561831 -0.039507619 -0.19816298 -0.25918431 -1318.7839 0 445300 -1318.7839 -1318.7839 0.58837981 0.56690994 1.0723647 0.12586476 -1318.7839 0 445400 -1318.7839 -1318.7839 -0.0045019997 -0.0021197642 -0.0068926548 -0.0044935802 -1318.7839 0 445500 -1318.7839 -1318.7839 -2.9432247e-05 0.00035063859 0.00028044946 -0.00071938479 -1318.7839 0 445600 -1318.7839 -1318.7839 2.1932727e-07 1.239931e-07 2.6163951e-07 2.7234921e-07 -1318.7839 0 445625 -1318.7839 -1318.7839 -1.3386137e-09 2.7194167e-09 8.4472757e-09 -1.5182533e-08 -1318.7839 0 Loop time of 2.0953 on 1 procs for 852 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.7144629 -1318.78392623 -1318.78392623 Force two-norm initial, final = 12.561 1.37876e-10 Force max component initial, final = 11.9305 4.12685e-11 Final line search alpha, max atom move = 1 4.12685e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6224 | 1.6224 | 1.6224 | 0.0 | 77.43 Neigh | 0.2091 | 0.2091 | 0.2091 | 0.0 | 9.98 Comm | 0.078568 | 0.078568 | 0.078568 | 0.0 | 3.75 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.05 Other | | 0.184 | | | 8.78 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: 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 = 175 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445625 -1318.068 -1318.068 3626.6934 -1088.4339 969.27219 10999.242 -1318.068 0 445700 -1318.1265 -1318.1265 -382.06092 -566.7148 -881.39192 301.92396 -1318.1265 0 445800 -1318.1274 -1318.1274 11.999083 -2.1138455 29.314963 8.7961307 -1318.1274 0 445900 -1318.1274 -1318.1274 -18.982086 -48.991835 -4.4938309 -3.4605932 -1318.1274 0 446000 -1318.1274 -1318.1274 -0.54341159 0.054365987 -2.1767326 0.49213186 -1318.1274 0 446100 -1318.1274 -1318.1274 0.010800134 0.1018858 0.060762228 -0.13024763 -1318.1274 0 446132 -1318.1274 -1318.1274 -0.094244417 -0.086582906 0.10466451 -0.30081485 -1318.1274 0 Loop time of 1.58167 on 1 procs for 507 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.06800587 -1318.12741368 -1318.12741368 Force two-norm initial, final = 11.7207 0.000336539 Force max component initial, final = 11.157 0.00030512 Final line search alpha, max atom move = 1 0.00030512 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0325 | 1.0325 | 1.0325 | 0.0 | 65.28 Neigh | 0.34521 | 0.34521 | 0.34521 | 0.0 | 21.83 Comm | 0.086945 | 0.086945 | 0.086945 | 0.0 | 5.50 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.04 Other | | 0.1161 | | | 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: 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 = 205 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 : 446132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446132 -1317.5139 -1317.5139 3146.7353 -969.91214 835.68892 9574.4291 -1317.5139 0 446200 -1317.5579 -1317.5579 5.678194 59.745558 -43.272326 0.56135079 -1317.5579 0 446300 -1317.5592 -1317.5592 -7.1234483 -1.8236066 -8.5310004 -11.015738 -1317.5592 0 446400 -1317.5592 -1317.5592 -2.5284545 -3.4317175 -12.147572 7.9939264 -1317.5592 0 446500 -1317.5592 -1317.5592 4.7988141 4.4029533 7.6455813 2.3479077 -1317.5592 0 446600 -1317.5592 -1317.5592 -0.0020121979 0.15379569 0.043916041 -0.20374833 -1317.5592 0 446700 -1317.5592 -1317.5592 -0.031961959 0.001959577 -0.034451691 -0.063393762 -1317.5592 0 446800 -1317.5592 -1317.5592 0.0052295505 -0.0072622925 0.0089834457 0.013967498 -1317.5592 0 446900 -1317.5592 -1317.5592 9.5907166e-05 -7.079628e-05 -0.00010579086 0.00046430864 -1317.5592 0 446938 -1317.5592 -1317.5592 8.8596348e-07 1.6246232e-06 1.4174582e-06 -3.84191e-07 -1317.5592 0 Loop time of 2.62412 on 1 procs for 806 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.51387092 -1317.55917335 -1317.55917335 Force two-norm initial, final = 10.202 5.90484e-09 Force max component initial, final = 9.71568 1.64929e-09 Final line search alpha, max atom move = 1 1.64929e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9108 | 1.9108 | 1.9108 | 0.0 | 72.82 Neigh | 0.33564 | 0.33564 | 0.33564 | 0.0 | 12.79 Comm | 0.07447 | 0.07447 | 0.07447 | 0.0 | 2.84 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.04 Other | | 0.302 | | | 11.51 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: 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 = 177 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 : 446938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446938 -1317.0597 -1317.0597 2561.6213 -890.06467 659.28966 7915.639 -1317.0597 0 447000 -1317.0901 -1317.0901 380.63962 928.63458 -184.58787 397.87216 -1317.0901 0 447100 -1317.0909 -1317.0909 4.4728148 11.65158 -20.244294 22.011158 -1317.0909 0 447200 -1317.0909 -1317.0909 -22.719656 -15.354178 -30.590882 -22.213908 -1317.0909 0 447300 -1317.0909 -1317.0909 -15.159079 -22.003135 -6.4748331 -16.999269 -1317.0909 0 447400 -1317.0909 -1317.0909 2.7229692 1.2658475 3.4343894 3.4686707 -1317.0909 0 447500 -1317.0909 -1317.0909 -0.026921093 0.066038953 -0.13281079 -0.013991447 -1317.0909 0 447549 -1317.0909 -1317.0909 0.042659197 -0.015744798 0.081486678 0.062235712 -1317.0909 0 Loop time of 1.71336 on 1 procs for 611 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 = -1317.05966765 -1317.09086915 -1317.09086915 Force two-norm initial, final = 8.43854 0.000107033 Force max component initial, final = 8.03532 8.27414e-05 Final line search alpha, max atom move = 1 8.27414e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2386 | 1.2386 | 1.2386 | 0.0 | 72.29 Neigh | 0.21755 | 0.21755 | 0.21755 | 0.0 | 12.70 Comm | 0.08119 | 0.08119 | 0.08119 | 0.0 | 4.74 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.04 Other | | 0.1751 | | | 10.22 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: 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 = 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 : 447549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447549 -1316.7075 -1316.7075 2035.3904 -694.78791 527.95976 6272.9992 -1316.7075 0 447600 -1316.7258 -1316.7258 -23.011579 65.877765 180.74351 -315.65602 -1316.7258 0 447700 -1316.7268 -1316.7268 -16.356192 -1.8805869 -11.52879 -35.6592 -1316.7268 0 447800 -1316.7268 -1316.7268 21.306881 7.2880468 32.628823 24.003771 -1316.7268 0 447900 -1316.7268 -1316.7268 -0.39186428 1.5320888 -1.2915987 -1.4160829 -1316.7268 0 448000 -1316.7268 -1316.7268 0.77622242 1.9024643 2.8958638 -2.4696608 -1316.7268 0 448100 -1316.7268 -1316.7268 0.068702525 0.061994119 0.073174549 0.070938907 -1316.7268 0 448200 -1316.7268 -1316.7268 -0.0031879412 -0.0030578474 0.0014014374 -0.0079074137 -1316.7268 0 448300 -1316.7268 -1316.7268 -1.8473088e-05 0.00026158033 -0.00029489329 -2.2106308e-05 -1316.7268 0 448366 -1316.7268 -1316.7268 1.9356143e-07 8.6174724e-08 2.3266898e-07 2.6184059e-07 -1316.7268 0 Loop time of 2.85882 on 1 procs for 817 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.70748485 -1316.72679633 -1316.72679633 Force two-norm initial, final = 6.67697 3.96233e-10 Force max component initial, final = 6.36979 2.65879e-10 Final line search alpha, max atom move = 1 2.65879e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1712 | 2.1712 | 2.1712 | 0.0 | 75.95 Neigh | 0.33242 | 0.33242 | 0.33242 | 0.0 | 11.63 Comm | 0.14098 | 0.14098 | 0.14098 | 0.0 | 4.93 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.04 Other | | 0.213 | | | 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: 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 = 156 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 : 448366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448366 -1316.4569 -1316.4569 1381.7903 -578.35355 352.9945 4370.7298 -1316.4569 0 448400 -1316.4661 -1316.4661 -318.44614 -299.72993 -83.090102 -572.51837 -1316.4661 0 448500 -1316.4667 -1316.4667 -28.822789 -49.268549 -50.775465 13.575648 -1316.4667 0 448600 -1316.4667 -1316.4667 2.7843039 1.0027254 9.8244072 -2.4742209 -1316.4667 0 448700 -1316.4667 -1316.4667 6.3616273 8.4523734 4.3893902 6.2431182 -1316.4667 0 448800 -1316.4667 -1316.4667 -0.95226769 -2.0934098 0.0082769825 -0.77167025 -1316.4667 0 448900 -1316.4667 -1316.4667 -0.0099388104 -0.0071231949 -0.0042065174 -0.018486719 -1316.4667 0 448950 -1316.4667 -1316.4667 -0.00074079257 -0.0024337512 0.0006478599 -0.00043648645 -1316.4667 0 Loop time of 2.27315 on 1 procs for 584 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.45694853 -1316.4667217 -1316.4667217 Force two-norm initial, final = 4.66742 3.89037e-06 Force max component initial, final = 4.43927 2.4724e-06 Final line search alpha, max atom move = 1 2.4724e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5514 | 1.5514 | 1.5514 | 0.0 | 68.25 Neigh | 0.3919 | 0.3919 | 0.3919 | 0.0 | 17.24 Comm | 0.094182 | 0.094182 | 0.094182 | 0.0 | 4.14 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.03 Other | | 0.2348 | | | 10.33 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: 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 = 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 : 448950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448950 -1316.3069 -1316.3069 885.84315 -243.87305 230.80799 2670.5945 -1316.3069 0 449000 -1316.3104 -1316.3104 -74.65422 -178.78095 -4.6757418 -40.505963 -1316.3104 0 449100 -1316.3105 -1316.3105 -6.2257746 -8.3702721 -1.5730707 -8.733981 -1316.3105 0 449200 -1316.3105 -1316.3105 2.6677419 0.26262978 3.3305545 4.4100416 -1316.3105 0 449300 -1316.3105 -1316.3105 0.41418832 0.47507114 0.4118053 0.35568853 -1316.3105 0 449400 -1316.3105 -1316.3105 -0.18556229 -0.10152545 -0.38456425 -0.070597179 -1316.3105 0 449500 -1316.3105 -1316.3105 -0.11704777 -0.3425047 -0.010627335 0.0019887357 -1316.3105 0 449600 -1316.3105 -1316.3105 -0.080544133 -0.035891413 -0.17743183 -0.028309157 -1316.3105 0 449700 -1316.3105 -1316.3105 0.0015666529 -0.0019989769 -0.00029664573 0.0069955815 -1316.3105 0 449800 -1316.3105 -1316.3105 4.3737078e-05 3.8663888e-05 5.4579e-05 3.7968345e-05 -1316.3105 0 449893 -1316.3105 -1316.3105 -8.7976364e-06 -7.3815429e-07 -1.6182476e-05 -9.4722786e-06 -1316.3105 0 Loop time of 2.62804 on 1 procs for 943 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.30691768 -1316.31053837 -1316.31053837 Force two-norm initial, final = 2.83769 2.18365e-08 Force max component initial, final = 2.71294 1.64408e-08 Final line search alpha, max atom move = 1 1.64408e-08 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9674 | 1.9674 | 1.9674 | 0.0 | 74.86 Neigh | 0.32598 | 0.32598 | 0.32598 | 0.0 | 12.40 Comm | 0.1057 | 0.1057 | 0.1057 | 0.0 | 4.02 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.04 Other | | 0.2277 | | | 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: 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 = 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 : 449893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449893 -1316.2562 -1316.2562 299.79604 -109.57832 96.17684 912.78959 -1316.2562 0 449900 -1316.2564 -1316.2564 64.484679 47.352271 88.216677 57.885088 -1316.2564 0 450000 -1316.2566 -1316.2566 8.6725472 -18.1321 21.024963 23.124779 -1316.2566 0 450100 -1316.2566 -1316.2566 0.32160831 0.6239221 -0.29030945 0.63121229 -1316.2566 0 450200 -1316.2566 -1316.2566 0.40627376 0.34133224 0.26854399 0.60894504 -1316.2566 0 450300 -1316.2566 -1316.2566 -0.025336592 -0.01599571 -0.033328232 -0.026685833 -1316.2566 0 450400 -1316.2566 -1316.2566 -0.00043033051 -0.00050175654 -0.00063437851 -0.00015485647 -1316.2566 0 450498 -1316.2566 -1316.2566 -8.0209625e-08 1.0403154e-07 -4.1456292e-07 6.9902513e-08 -1316.2566 0 Loop time of 2.08636 on 1 procs for 605 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.25615404 -1316.25658738 -1316.25658738 Force two-norm initial, final = 0.97437 1.25173e-09 Force max component initial, final = 0.927368 4.21198e-10 Final line search alpha, max atom move = 1 4.21198e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.656 | 1.656 | 1.656 | 0.0 | 79.37 Neigh | 0.15437 | 0.15437 | 0.15437 | 0.0 | 7.40 Comm | 0.056232 | 0.056232 | 0.056232 | 0.0 | 2.70 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.04 Other | | 0.2188 | | | 10.49 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: 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 = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450498 -1316.3048 -1316.3048 -272.70216 80.857087 -72.519897 -826.44368 -1316.3048 0 450500 -1316.3048 -1316.3048 -118.78263 -182.43469 -163.65523 -10.257978 -1316.3048 0 450600 -1316.3051 -1316.3051 13.564419 61.923793 -0.13162529 -21.098913 -1316.3051 0 450700 -1316.3051 -1316.3051 -0.25334368 -0.2009733 -0.37246834 -0.1865894 -1316.3051 0 450800 -1316.3051 -1316.3051 -0.035428684 -0.52207826 -0.031230336 0.44702254 -1316.3051 0 450831 -1316.3051 -1316.3051 -0.0083781736 0.034823166 -0.098700044 0.038742357 -1316.3051 0 Loop time of 0.868841 on 1 procs for 333 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.30477563 -1316.30511399 -1316.30511399 Force two-norm initial, final = 0.876107 0.000128144 Force max component initial, final = 0.839675 0.000100277 Final line search alpha, max atom move = 1 0.000100277 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56985 | 0.56985 | 0.56985 | 0.0 | 65.59 Neigh | 0.19303 | 0.19303 | 0.19303 | 0.0 | 22.22 Comm | 0.024962 | 0.024962 | 0.024962 | 0.0 | 2.87 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.05 Other | | 0.0805 | | | 9.27 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: 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 = 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 : 450831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450831 -1316.4528 -1316.4528 -756.86367 326.97717 -193.99931 -2403.5689 -1316.4528 0 450900 -1316.4558 -1316.4558 -246.31475 -256.33221 -208.70858 -273.90347 -1316.4558 0 451000 -1316.4559 -1316.4559 9.4104392 4.071307 15.29679 8.8632202 -1316.4559 0 451100 -1316.4559 -1316.4559 -1.1386776 -1.8012106 -0.78172487 -0.83309736 -1316.4559 0 451200 -1316.4559 -1316.4559 0.0014271672 0.05689417 -0.047263086 -0.0053495829 -1316.4559 0 451300 -1316.4559 -1316.4559 0.0022997093 0.0008981032 0.0048214226 0.0011796022 -1316.4559 0 451400 -1316.4559 -1316.4559 -0.0013559936 0.00031681918 -0.0026188623 -0.0017659376 -1316.4559 0 451500 -1316.4559 -1316.4559 -2.4377034e-05 -1.4727492e-05 -8.0376683e-05 2.1973073e-05 -1316.4559 0 451600 -1316.4559 -1316.4559 -6.0324636e-09 -4.4260841e-07 3.2718578e-07 9.7325233e-08 -1316.4559 0 451631 -1316.4559 -1316.4559 -2.8007237e-07 -2.6419368e-07 -3.1289553e-07 -2.6312788e-07 -1316.4559 0 Loop time of 1.98748 on 1 procs for 800 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.45275771 -1316.4559187 -1316.4559187 Force two-norm initial, final = 2.5673 5.00008e-10 Force max component initial, final = 2.44196 3.17865e-10 Final line search alpha, max atom move = 1 3.17865e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5494 | 1.5494 | 1.5494 | 0.0 | 77.96 Neigh | 0.20264 | 0.20264 | 0.20264 | 0.0 | 10.20 Comm | 0.059909 | 0.059909 | 0.059909 | 0.0 | 3.01 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.05 Other | | 0.1742 | | | 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: 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 = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451631 -1316.7009 -1316.7009 -1311.3406 470.53402 -359.06939 -4045.4864 -1316.7009 0 451700 -1316.7096 -1316.7096 -91.983735 -108.64895 -160.05273 -7.2495171 -1316.7096 0 451800 -1316.7098 -1316.7098 -18.692898 -42.178204 12.185094 -26.085585 -1316.7098 0 451900 -1316.7099 -1316.7099 -0.26621915 0.099912698 2.5058509 -3.404421 -1316.7099 0 452000 -1316.7099 -1316.7099 -0.9842942 -10.36183 2.5903077 4.8186394 -1316.7099 0 452100 -1316.7099 -1316.7099 -0.56339754 -0.89578637 -0.51272202 -0.28168423 -1316.7099 0 452200 -1316.7099 -1316.7099 -0.028844149 0.29716497 -0.13189088 -0.25180654 -1316.7099 0 452300 -1316.7099 -1316.7099 0.01612058 -0.016155655 0.017758399 0.046758996 -1316.7099 0 452400 -1316.7099 -1316.7099 -1.0472537e-05 -1.122602e-05 -8.6516653e-06 -1.1539926e-05 -1316.7099 0 452413 -1316.7099 -1316.7099 2.5936091e-06 3.6609901e-05 -6.7458397e-05 3.8629323e-05 -1316.7099 0 Loop time of 1.92932 on 1 procs for 782 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 = -1316.7009015 -1316.70986055 -1316.70986055 Force two-norm initial, final = 4.31007 1.20978e-07 Force max component initial, final = 4.1097 6.85184e-08 Final line search alpha, max atom move = 1 6.85184e-08 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4799 | 1.4799 | 1.4799 | 0.0 | 76.71 Neigh | 0.16248 | 0.16248 | 0.16248 | 0.0 | 8.42 Comm | 0.092582 | 0.092582 | 0.092582 | 0.0 | 4.80 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.05 Other | | 0.1931 | | | 10.01 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: 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 = 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 : 452413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452413 -1317.0504 -1317.0504 -1787.0109 613.16462 -451.58894 -5522.6083 -1317.0504 0 452500 -1317.0675 -1317.0675 -46.364708 -47.812568 -63.341048 -27.940509 -1317.0675 0 452600 -1317.0677 -1317.0677 -11.663816 -8.4719286 -10.635189 -15.88433 -1317.0677 0 452700 -1317.0677 -1317.0677 -1.4438202 0.90537364 -2.8458115 -2.3910228 -1317.0677 0 452800 -1317.0677 -1317.0677 -11.33165 10.580419 -18.632 -25.94337 -1317.0677 0 452900 -1317.0677 -1317.0677 6.7363778 9.7225862 4.430336 6.0562112 -1317.0677 0 453000 -1317.0677 -1317.0677 -0.091801575 -0.038552472 -0.15120535 -0.085646907 -1317.0677 0 453055 -1317.0677 -1317.0677 0.011754827 0.0035770202 0.01723898 0.014448479 -1317.0677 0 Loop time of 1.99235 on 1 procs for 642 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 = -1317.05035076 -1317.06770928 -1317.06770928 Force two-norm initial, final = 5.88268 2.34843e-05 Force max component initial, final = 5.60929 1.75057e-05 Final line search alpha, max atom move = 1 1.75057e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3881 | 1.3881 | 1.3881 | 0.0 | 69.67 Neigh | 0.33536 | 0.33536 | 0.33536 | 0.0 | 16.83 Comm | 0.091323 | 0.091323 | 0.091323 | 0.0 | 4.58 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.04 Other | | 0.1765 | | | 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: 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 = 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 : 453055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453055 -1317.5019 -1317.5019 -2283.9237 704.3605 -584.08082 -6972.0507 -1317.5019 0 453100 -1317.5287 -1317.5287 129.02423 -320.34373 550.6925 156.72392 -1317.5287 0 453200 -1317.53 -1317.53 -107.05403 -214.23058 -4.0098086 -102.9217 -1317.53 0 453300 -1317.53 -1317.53 3.1187121 -30.485818 29.640674 10.20128 -1317.53 0 453400 -1317.53 -1317.53 0.08872195 -2.5539243 3.1126861 -0.29259595 -1317.53 0 453500 -1317.53 -1317.53 -0.9786676 0.064564017 -2.2655237 -0.73504315 -1317.53 0 453600 -1317.53 -1317.53 -0.12301254 0.28804041 -0.92535208 0.26827404 -1317.53 0 453700 -1317.53 -1317.53 0.045972872 0.064174437 0.016546484 0.057197697 -1317.53 0 453800 -1317.53 -1317.53 0.0043344003 0.0037935875 0.0051330713 0.004076542 -1317.53 0 453874 -1317.53 -1317.53 5.4803436e-05 -4.8858165e-05 0.00018005419 3.3214283e-05 -1317.53 0 Loop time of 1.78377 on 1 procs for 819 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.50190637 -1317.53000003 -1317.53000003 Force two-norm initial, final = 7.42135 5.86924e-07 Force max component initial, final = 7.07976 1.82786e-07 Final line search alpha, max atom move = 1 1.82786e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.377 | 1.377 | 1.377 | 0.0 | 77.20 Neigh | 0.19176 | 0.19176 | 0.19176 | 0.0 | 10.75 Comm | 0.056176 | 0.056176 | 0.056176 | 0.0 | 3.15 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.05 Other | | 0.1576 | | | 8.84 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: 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 = 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 : 453874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453874 -1318.0524 -1318.0524 -2699.2091 850.34964 -698.55015 -8249.4269 -1318.0524 0 453900 -1318.088 -1318.088 -1335.7703 -715.5415 -637.73911 -2654.0302 -1318.088 0 454000 -1318.0925 -1318.0925 65.925991 27.248722 87.408127 83.121123 -1318.0925 0 454100 -1318.0927 -1318.0927 -17.859851 -22.855931 14.191755 -44.915379 -1318.0927 0 454200 -1318.0927 -1318.0927 -14.595165 -1.8946539 -20.224695 -21.666147 -1318.0927 0 454300 -1318.0927 -1318.0927 -1.8767117 -3.6062787 -2.1587566 0.1349001 -1318.0927 0 454400 -1318.0927 -1318.0927 -0.37954606 -0.39491994 -0.86165191 0.11793368 -1318.0927 0 454500 -1318.0927 -1318.0927 -0.19555807 -0.14665632 -0.094447966 -0.34556992 -1318.0927 0 454600 -1318.0927 -1318.0927 0.0065772812 0.0039877016 -0.0017380288 0.017482171 -1318.0927 0 454700 -1318.0927 -1318.0927 -0.00084035597 -0.0014249407 -0.01055824 0.0094621128 -1318.0927 0 454800 -1318.0927 -1318.0927 -1.3327132e-05 -1.8340619e-05 -2.292237e-05 1.2815922e-06 -1318.0927 0 454900 -1318.0927 -1318.0927 1.9762966e-07 -2.7969783e-07 5.4614018e-07 3.2644662e-07 -1318.0927 0 454911 -1318.0927 -1318.0927 -6.2540696e-08 -3.4688862e-08 -7.7920299e-08 -7.5012929e-08 -1318.0927 0 Loop time of 2.50949 on 1 procs for 1037 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.05238457 -1318.09267457 -1318.09267457 Force two-norm initial, final = 8.7869 1.56702e-10 Force max component initial, final = 8.37433 7.90751e-11 Final line search alpha, max atom move = 1 7.90751e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8831 | 1.8831 | 1.8831 | 0.0 | 75.04 Neigh | 0.28973 | 0.28973 | 0.28973 | 0.0 | 11.55 Comm | 0.096061 | 0.096061 | 0.096061 | 0.0 | 3.83 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.05 Other | | 0.239 | | | 9.52 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 193 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 : 454911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454911 -1318.692 -1318.692 -3034.499 928.50747 -770.35656 -9261.6479 -1318.692 0 455000 -1318.743 -1318.743 745.37995 1395.1222 96.887674 744.12997 -1318.743 0 455100 -1318.7442 -1318.7442 94.277825 110.1106 138.78408 33.938794 -1318.7442 0 455200 -1318.7443 -1318.7443 -15.034772 -33.426759 0.413482 -12.091039 -1318.7443 0 455300 -1318.7443 -1318.7443 -0.8514631 1.3040785 -1.5175689 -2.3408989 -1318.7443 0 455400 -1318.7443 -1318.7443 -1.7498088 0.77173608 1.0715887 -7.0927511 -1318.7443 0 455500 -1318.7443 -1318.7443 -0.035345851 -0.023800119 -0.18358333 0.10134589 -1318.7443 0 455600 -1318.7443 -1318.7443 -0.029653769 0.093939785 -0.15387569 -0.029025401 -1318.7443 0 455700 -1318.7443 -1318.7443 -0.047593679 -0.029745584 -0.036239421 -0.076796033 -1318.7443 0 455800 -1318.7443 -1318.7443 -0.019348248 -0.01067834 -0.0081013219 -0.039265081 -1318.7443 0 455900 -1318.7443 -1318.7443 -0.00020030301 -0.0083182672 0.0081343999 -0.00041704173 -1318.7443 0 455919 -1318.7443 -1318.7443 -0.001953147 -0.011449824 -0.0010351614 0.0066255447 -1318.7443 0 Loop time of 2.39093 on 1 procs for 1008 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.69196279 -1318.74425666 -1318.74425666 Force two-norm initial, final = 9.86836 1.41952e-05 Force max component initial, final = 9.39853 1.16134e-05 Final line search alpha, max atom move = 1 1.16134e-05 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7493 | 1.7493 | 1.7493 | 0.0 | 73.17 Neigh | 0.33088 | 0.33088 | 0.33088 | 0.0 | 13.84 Comm | 0.093472 | 0.093472 | 0.093472 | 0.0 | 3.91 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.05 Other | | 0.2156 | | | 9.02 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: 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 = 276 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 : 455919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455919 -1319.3994 -1319.3994 -3302.5796 936.73891 -817.73422 -10026.744 -1319.3994 0 456000 -1319.4603 -1319.4603 -72.774442 -53.469403 -136.2256 -28.628319 -1319.4603 0 456100 -1319.4611 -1319.4611 -3.80041 -7.6200722 0.01496411 -3.796122 -1319.4611 0 456200 -1319.4611 -1319.4611 0.42448571 -0.1465915 2.2044839 -0.78443527 -1319.4611 0 456300 -1319.4611 -1319.4611 1.2868282 4.6593038 -4.5463906 3.7475714 -1319.4611 0 456400 -1319.4611 -1319.4611 -3.8919881 -2.1485606 -4.3134022 -5.2140016 -1319.4611 0 456464 -1319.4611 -1319.4611 -0.33414462 -0.28579695 -0.086920817 -0.62971608 -1319.4611 0 Loop time of 1.44926 on 1 procs for 545 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 = -1319.39941407 -1319.46108582 -1319.46108582 Force two-norm initial, final = 10.6729 0.000738269 Force max component initial, final = 10.1709 0.000638799 Final line search alpha, max atom move = 1 0.000638799 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94107 | 0.94107 | 0.94107 | 0.0 | 64.93 Neigh | 0.32947 | 0.32947 | 0.32947 | 0.0 | 22.73 Comm | 0.050173 | 0.050173 | 0.050173 | 0.0 | 3.46 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.05 Other | | 0.1278 | | | 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: 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 = 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 : 456464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456464 -1320.1327 -1320.1327 -3418.8949 834.85621 -1006.6522 -10084.889 -1320.1327 0 456500 -1320.1911 -1320.1911 -245.1005 114.80832 -727.82359 -122.28622 -1320.1911 0 456600 -1320.1961 -1320.1961 -48.246598 -69.421971 -31.176606 -44.141216 -1320.1961 0 456700 -1320.1962 -1320.1962 -12.440654 -12.917106 -4.4913135 -19.913544 -1320.1962 0 456800 -1320.1962 -1320.1962 -2.8219591 -5.8823277 -0.81211065 -1.771439 -1320.1962 0 456900 -1320.1962 -1320.1962 -1.1708986 -2.1118456 -1.0541906 -0.34665956 -1320.1962 0 457000 -1320.1962 -1320.1962 -0.006122631 0.025310054 -0.17757491 0.13389697 -1320.1962 0 457100 -1320.1962 -1320.1962 0.0041767177 0.028053479 0.00034633551 -0.015869661 -1320.1962 0 457131 -1320.1962 -1320.1962 0.00051957358 -0.018440692 0.0080630622 0.011936351 -1320.1962 0 Loop time of 1.78955 on 1 procs for 667 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.13274157 -1320.19618955 -1320.19618955 Force two-norm initial, final = 10.7472 3.24898e-05 Force max component initial, final = 10.2255 1.86875e-05 Final line search alpha, max atom move = 1 1.86875e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3057 | 1.3057 | 1.3057 | 0.0 | 72.96 Neigh | 0.27344 | 0.27344 | 0.27344 | 0.0 | 15.28 Comm | 0.069794 | 0.069794 | 0.069794 | 0.0 | 3.90 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.05 Other | | 0.1396 | | | 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: 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 = 187 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 : 457131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457131 -1320.8181 -1320.8181 -3049.8392 792.29266 -881.40734 -9060.4028 -1320.8181 0 457200 -1320.8695 -1320.8695 -768.38564 -746.16501 -382.67338 -1176.3185 -1320.8695 0 457300 -1320.8703 -1320.8703 -120.12412 -327.7291 121.5001 -154.14337 -1320.8703 0 457400 -1320.8707 -1320.8707 1.1471403 1.2537073 -2.3659461 4.5536597 -1320.8707 0 457500 -1320.8707 -1320.8707 0.97570551 -0.71793295 2.6640524 0.98099714 -1320.8707 0 457600 -1320.8707 -1320.8707 2.0844842 4.3234434 5.8404405 -3.9104312 -1320.8707 0 457700 -1320.8707 -1320.8707 -0.66418487 -1.1381911 -0.59993602 -0.25442751 -1320.8707 0 457800 -1320.8707 -1320.8707 -0.35522034 -0.43844855 -0.19525703 -0.43195544 -1320.8707 0 457900 -1320.8707 -1320.8707 -1.1271324 -1.4469049 -1.8556863 -0.078805946 -1320.8707 0 458000 -1320.8707 -1320.8707 0.076882778 0.058019328 0.39328123 -0.22065222 -1320.8707 0 458100 -1320.8707 -1320.8707 -3.9450837e-05 5.4736531e-05 -0.00027016882 9.7079777e-05 -1320.8707 0 458200 -1320.8707 -1320.8707 5.693634e-05 5.102701e-05 5.4088759e-05 6.5693252e-05 -1320.8707 0 458203 -1320.8707 -1320.8707 -2.2344327e-06 4.0809593e-05 -5.4547934e-05 7.0350426e-06 -1320.8707 0 Loop time of 3.4503 on 1 procs for 1072 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.8180844 -1320.87066804 -1320.87066804 Force two-norm initial, final = 9.66957 6.96863e-08 Force max component initial, final = 9.18287 5.52687e-08 Final line search alpha, max atom move = 1 5.52687e-08 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5832 | 2.5832 | 2.5832 | 0.0 | 74.87 Neigh | 0.38777 | 0.38777 | 0.38777 | 0.0 | 11.24 Comm | 0.13312 | 0.13312 | 0.13312 | 0.0 | 3.86 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.04 Other | | 0.3447 | | | 9.99 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: 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 = 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 : 458203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458203 -1321.3477 -1321.3477 -2308.834 587.49674 -695.57615 -6818.4227 -1321.3477 0 458300 -1321.3771 -1321.3771 24.908365 43.945009 7.7840363 22.99605 -1321.3771 0 458400 -1321.3773 -1321.3773 14.038748 -12.817648 32.1602 22.77369 -1321.3773 0 458500 -1321.3773 -1321.3773 1.1097697 3.4793893 2.0822332 -2.2323134 -1321.3773 0 458600 -1321.3773 -1321.3773 1.9674561 6.1605441 -0.054134359 -0.20404147 -1321.3773 0 458700 -1321.3773 -1321.3773 0.072606345 -0.36928364 0.42081693 0.16628575 -1321.3773 0 458800 -1321.3773 -1321.3773 0.28861914 -0.27830954 0.73089017 0.4132768 -1321.3773 0 458900 -1321.3773 -1321.3773 0.43445467 0.31315955 1.024324 -0.034119489 -1321.3773 0 459000 -1321.3773 -1321.3773 -0.069429199 0.0044287219 -0.1112684 -0.10144792 -1321.3773 0 459100 -1321.3773 -1321.3773 0.17854861 0.47896528 0.23334944 -0.17666888 -1321.3773 0 459200 -1321.3773 -1321.3773 0.031642955 0.017890046 0.0080919519 0.068946868 -1321.3773 0 459300 -1321.3773 -1321.3773 0.16512207 0.08358665 0.18388406 0.22789549 -1321.3773 0 459400 -1321.3773 -1321.3773 -7.4822073e-05 -0.0013182102 0.00014036182 0.00095338211 -1321.3773 0 459500 -1321.3773 -1321.3773 -1.965173e-05 -2.7851134e-05 -4.0971458e-05 9.8674014e-06 -1321.3773 0 459538 -1321.3773 -1321.3773 6.2689125e-07 1.6670682e-06 -4.7264902e-07 6.862546e-07 -1321.3773 0 Loop time of 3.24037 on 1 procs for 1335 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.34773869 -1321.37728599 -1321.37728599 Force two-norm initial, final = 7.28407 1.9705e-09 Force max component initial, final = 6.90802 1.68832e-09 Final line search alpha, max atom move = 1 1.68832e-09 Iterations, force evaluations = 1335 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.499 | 2.499 | 2.499 | 0.0 | 77.12 Neigh | 0.3264 | 0.3264 | 0.3264 | 0.0 | 10.07 Comm | 0.1293 | 0.1293 | 0.1293 | 0.0 | 3.99 Output | 0.013616 | 0.013616 | 0.013616 | 0.0 | 0.42 Modify | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 0.06 Other | | 0.2702 | | | 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: 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 = 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 : 459538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459538 -1321.5974 -1321.5974 -1067.8779 307.38971 -373.86766 -3137.1556 -1321.5974 0 459600 -1321.6033 -1321.6033 93.666592 280.19165 33.628541 -32.820414 -1321.6033 0 459700 -1321.6035 -1321.6035 -38.504352 -15.396637 -21.864489 -78.251931 -1321.6035 0 459800 -1321.6035 -1321.6035 -0.67170942 -1.1931125 -0.51896078 -0.30305501 -1321.6035 0 459893 -1321.6035 -1321.6035 0.11047639 0.14287235 0.02424341 0.1643134 -1321.6035 0 Loop time of 1.08511 on 1 procs for 355 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 = -1321.59744461 -1321.60350442 -1321.60350442 Force two-norm initial, final = 3.36054 0.000444507 Force max component initial, final = 3.17754 0.000166434 Final line search alpha, max atom move = 1 0.000166434 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65243 | 0.65243 | 0.65243 | 0.0 | 60.13 Neigh | 0.32073 | 0.32073 | 0.32073 | 0.0 | 29.56 Comm | 0.036394 | 0.036394 | 0.036394 | 0.0 | 3.35 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.05 Other | | 0.07494 | | | 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: 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 = 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 : 459893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459893 -1321.4865 -1321.4865 584.72921 30.029019 77.623418 1646.5352 -1321.4865 0 459900 -1321.4875 -1321.4875 82.344089 70.923077 117.75612 58.353065 -1321.4875 0 460000 -1321.4881 -1321.4881 84.348086 81.32354 92.062251 79.658468 -1321.4881 0 460100 -1321.4881 -1321.4881 7.8868781 7.136768 12.211574 4.312292 -1321.4881 0 460200 -1321.4881 -1321.4881 0.082068829 0.15406672 0.078219703 0.01392006 -1321.4881 0 460300 -1321.4881 -1321.4881 0.017472819 0.018875749 0.016726163 0.016816547 -1321.4881 0 460400 -1321.4881 -1321.4881 0.00014637242 0.0001452741 0.0001402331 0.00015361006 -1321.4881 0 460500 -1321.4881 -1321.4881 2.1464122e-06 1.3946827e-06 2.875334e-06 2.16922e-06 -1321.4881 0 460513 -1321.4881 -1321.4881 -1.2275879e-05 -8.1216778e-06 -1.0362845e-05 -1.8343114e-05 -1321.4881 0 Loop time of 1.27799 on 1 procs for 620 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 = -1321.48651107 -1321.48807826 -1321.48807826 Force two-norm initial, final = 1.7457 2.30602e-08 Force max component initial, final = 1.66754 1.85768e-08 Final line search alpha, max atom move = 1 1.85768e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.001 | 1.001 | 1.001 | 0.0 | 78.33 Neigh | 0.10868 | 0.10868 | 0.10868 | 0.0 | 8.50 Comm | 0.044738 | 0.044738 | 0.044738 | 0.0 | 3.50 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.06 Other | | 0.1225 | | | 9.59 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: 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 = 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 : 460513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460513 -1321.0369 -1321.0369 2147.4041 -391.26935 502.09881 6331.3829 -1321.0369 0 460600 -1321.0591 -1321.0591 -40.623312 72.802943 -90.392871 -104.28001 -1321.0591 0 460700 -1321.0594 -1321.0594 -20.618298 -28.279011 -9.0167437 -24.559139 -1321.0594 0 460800 -1321.0594 -1321.0594 0.58693603 0.41240924 1.4959148 -0.14751592 -1321.0594 0 460900 -1321.0594 -1321.0594 0.38497077 0.19983077 0.79864684 0.15643469 -1321.0594 0 461000 -1321.0594 -1321.0594 0.66522629 0.61616496 1.5317891 -0.15227515 -1321.0594 0 461100 -1321.0594 -1321.0594 0.092597973 -0.023927209 0.030293046 0.27142808 -1321.0594 0 461200 -1321.0594 -1321.0594 0.093826093 0.1558771 0.11127338 0.014327803 -1321.0594 0 461300 -1321.0594 -1321.0594 -0.16809176 -0.11182932 -0.15795383 -0.23449214 -1321.0594 0 461333 -1321.0594 -1321.0594 0.03386787 0.014326098 0.043396045 0.043881465 -1321.0594 0 Loop time of 1.97309 on 1 procs for 820 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 = -1321.03691094 -1321.05944144 -1321.05944144 Force two-norm initial, final = 6.74343 0.000122416 Force max component initial, final = 6.41254 4.44414e-05 Final line search alpha, max atom move = 1 4.44414e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5103 | 1.5103 | 1.5103 | 0.0 | 76.54 Neigh | 0.23412 | 0.23412 | 0.23412 | 0.0 | 11.87 Comm | 0.061113 | 0.061113 | 0.061113 | 0.0 | 3.10 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.05 Other | | 0.1663 | | | 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: 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 = 148 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 : 461333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461333 -1320.3651 -1320.3651 3374.6536 -711.96024 839.04763 9996.8734 -1320.3651 0 461400 -1320.4161 -1320.4161 -34.830447 -9.5700195 -48.185323 -46.736 -1320.4161 0 461500 -1320.4174 -1320.4174 -41.280448 -37.760433 -2.3504947 -83.730415 -1320.4174 0 461600 -1320.4175 -1320.4175 0.63171182 -3.9312666 4.101387 1.7250151 -1320.4175 0 461700 -1320.4175 -1320.4175 0.11863154 -0.27479109 0.19872662 0.43195909 -1320.4175 0 461800 -1320.4175 -1320.4175 -0.55870373 0.41949749 -0.58711755 -1.5084911 -1320.4175 0 461900 -1320.4175 -1320.4175 -0.26901861 0.10873758 -0.76565987 -0.15013352 -1320.4175 0 462000 -1320.4175 -1320.4175 0.08688555 0.26895398 -0.10505815 0.096760816 -1320.4175 0 462100 -1320.4175 -1320.4175 -0.0057251521 0.0068872609 -0.025178853 0.0011161356 -1320.4175 0 462200 -1320.4175 -1320.4175 0.0032887452 0.0022671288 0.0031815727 0.0044175341 -1320.4175 0 462203 -1320.4175 -1320.4175 -0.00090167904 0.0017529873 -0.00053965577 -0.0039183687 -1320.4175 0 Loop time of 2.07445 on 1 procs for 870 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 = -1320.36508653 -1320.41745952 -1320.41745952 Force two-norm initial, final = 10.6437 4.40179e-06 Force max component initial, final = 10.1273 3.96917e-06 Final line search alpha, max atom move = 1 3.96917e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5097 | 1.5097 | 1.5097 | 0.0 | 72.78 Neigh | 0.29996 | 0.29996 | 0.29996 | 0.0 | 14.46 Comm | 0.075595 | 0.075595 | 0.075595 | 0.0 | 3.64 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.06 Other | | 0.1877 | | | 9.05 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: 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 = 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 : 462203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462203 -1319.6052 -1319.6052 4005.3656 -856.84017 984.85949 11888.077 -1319.6052 0 462300 -1319.6761 -1319.6761 -45.332301 46.845799 32.966074 -215.80878 -1319.6761 0 462400 -1319.6769 -1319.6769 -62.451412 -96.988119 -74.562006 -15.80411 -1319.6769 0 462500 -1319.6769 -1319.6769 -5.3788705 -6.5247436 -1.0674591 -8.5444088 -1319.6769 0 462600 -1319.6769 -1319.6769 -5.3806977 -2.7443728 0.87846203 -14.276182 -1319.6769 0 462700 -1319.6769 -1319.6769 -0.16379085 -0.42044878 -0.064906026 -0.0060177514 -1319.6769 0 462770 -1319.6769 -1319.6769 0.20541304 -0.078696106 0.58915406 0.10578116 -1319.6769 0 Loop time of 1.23782 on 1 procs for 567 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 = -1319.60516105 -1319.67694848 -1319.67694848 Force two-norm initial, final = 12.653 0.000667198 Force max component initial, final = 12.0473 0.00059725 Final line search alpha, max atom move = 1 0.00059725 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8353 | 0.8353 | 0.8353 | 0.0 | 67.48 Neigh | 0.24252 | 0.24252 | 0.24252 | 0.0 | 19.59 Comm | 0.058888 | 0.058888 | 0.058888 | 0.0 | 4.76 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.06 Other | | 0.1003 | | | 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: 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 = 211 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 : 462770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462770 -1318.8534 -1318.8534 4072.7816 -1069.4266 1030.5109 12257.261 -1318.8534 0 462800 -1318.9227 -1318.9227 -828.77605 -2502.0279 536.29019 -520.59045 -1318.9227 0 462900 -1318.9283 -1318.9283 -14.797087 -3.8484022 -43.691657 3.1487973 -1318.9283 0 463000 -1318.9283 -1318.9283 5.3102382 10.975787 15.999985 -11.045058 -1318.9283 0 463100 -1318.9283 -1318.9283 2.3291832 -0.93743701 -2.7472017 10.672188 -1318.9283 0 463200 -1318.9283 -1318.9283 0.039644089 -0.010847456 -0.26443828 0.394218 -1318.9283 0 463300 -1318.9283 -1318.9283 0.5136013 0.73697348 0.21014848 0.59368195 -1318.9283 0 463400 -1318.9283 -1318.9283 0.071303976 0.089572526 -0.022114953 0.14645435 -1318.9283 0 463500 -1318.9283 -1318.9283 -0.021893868 -0.033006288 -0.04973277 0.017057455 -1318.9283 0 463600 -1318.9283 -1318.9283 -0.00029276829 -0.00047684996 -0.00050890034 0.00010744545 -1318.9283 0 463700 -1318.9283 -1318.9283 -7.2346926e-05 -7.177587e-05 -0.00011126445 -3.400046e-05 -1318.9283 0 463800 -1318.9283 -1318.9283 -3.7460089e-07 -4.3885225e-07 -2.5477165e-07 -4.3017875e-07 -1318.9283 0 463865 -1318.9283 -1318.9283 3.7449319e-07 3.7107529e-07 4.1653964e-07 3.3586463e-07 -1318.9283 0 Loop time of 2.27913 on 1 procs for 1095 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.85342053 -1318.92829522 -1318.92829522 Force two-norm initial, final = 13.0574 6.61469e-10 Force max component initial, final = 12.4266 4.22449e-10 Final line search alpha, max atom move = 1 4.22449e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7454 | 1.7454 | 1.7454 | 0.0 | 76.58 Neigh | 0.21658 | 0.21658 | 0.21658 | 0.0 | 9.50 Comm | 0.090414 | 0.090414 | 0.090414 | 0.0 | 3.97 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.06 Other | | 0.225 | | | 9.87 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 = 195 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 : 463865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463865 -1318.1637 -1318.1637 3879.0839 -1041.5912 934.99025 11743.853 -1318.1637 0 463900 -1318.2267 -1318.2267 898.36351 1110.7855 258.78903 1325.516 -1318.2267 0 464000 -1318.2306 -1318.2306 -243.92409 -452.93707 -193.68494 -85.150271 -1318.2306 0 464100 -1318.2307 -1318.2307 -7.3379411 -4.4698789 -12.586093 -4.9578513 -1318.2307 0 464200 -1318.2307 -1318.2307 -9.6807676 10.153838 -20.690547 -18.505594 -1318.2307 0 464300 -1318.2307 -1318.2307 -0.10025268 0.092203295 -0.1569677 -0.23599363 -1318.2307 0 464331 -1318.2307 -1318.2307 0.053010934 0.032402322 -0.039595035 0.16622551 -1318.2307 0 Loop time of 1.04299 on 1 procs for 466 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.16366836 -1318.23072646 -1318.23072646 Force two-norm initial, final = 12.4919 0.00019514 Force max component initial, final = 11.9113 0.000168589 Final line search alpha, max atom move = 1 0.000168589 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63642 | 0.63642 | 0.63642 | 0.0 | 61.02 Neigh | 0.2311 | 0.2311 | 0.2311 | 0.0 | 22.16 Comm | 0.06655 | 0.06655 | 0.06655 | 0.0 | 6.38 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.05 Other | | 0.1082 | | | 10.38 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: 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 = 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 : 464331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464331 -1317.5635 -1317.5635 3379.7528 -1035.8155 818.57811 10356.496 -1317.5635 0 464400 -1317.6151 -1317.6151 -108.85401 -104.91742 -200.99052 -20.654087 -1317.6151 0 464500 -1317.6164 -1317.6164 -5.8431138 -5.5792363 7.7784115 -19.728517 -1317.6164 0 464600 -1317.6164 -1317.6164 75.782932 78.336127 81.058849 67.953821 -1317.6164 0 464700 -1317.6164 -1317.6164 -0.3158798 -0.31830263 -0.15317566 -0.47616111 -1317.6164 0 464800 -1317.6164 -1317.6164 0.68795447 0.88854566 3.0380458 -1.862728 -1317.6164 0 464900 -1317.6164 -1317.6164 -0.606942 -0.32014654 -0.7767947 -0.72388477 -1317.6164 0 465000 -1317.6164 -1317.6164 0.13108371 0.26848214 -0.16621873 0.29098772 -1317.6164 0 465100 -1317.6164 -1317.6164 -0.041312255 -0.036684861 -0.057365259 -0.029886647 -1317.6164 0 465200 -1317.6164 -1317.6164 -0.0016847981 -0.0022568455 -0.000851503 -0.0019460457 -1317.6164 0 465300 -1317.6164 -1317.6164 -6.3322208e-06 -4.2867501e-06 -6.9316721e-06 -7.7782403e-06 -1317.6164 0 465400 -1317.6164 -1317.6164 2.9879413e-07 1.0176569e-08 3.9291548e-07 4.9329033e-07 -1317.6164 0 465403 -1317.6164 -1317.6164 1.8933488e-07 2.3659018e-07 1.2720691e-07 2.0420754e-07 -1317.6164 0 Loop time of 2.65158 on 1 procs for 1072 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 = -1317.56353394 -1317.61640744 -1317.61640744 Force two-norm initial, final = 11.03 5.87365e-10 Force max component initial, final = 10.5086 2.40175e-10 Final line search alpha, max atom move = 1 2.40175e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1176 | 2.1176 | 2.1176 | 0.0 | 79.86 Neigh | 0.23163 | 0.23163 | 0.23163 | 0.0 | 8.74 Comm | 0.094535 | 0.094535 | 0.094535 | 0.0 | 3.57 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.05 Other | | 0.2063 | | | 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: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 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 : 465403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465403 -1317.0616 -1317.0616 2872.1961 -871.94771 689.06326 8799.4727 -1317.0616 0 465500 -1317.0996 -1317.0996 -96.483581 -192.37765 151.80267 -248.87576 -1317.0996 0 465600 -1317.0998 -1317.0998 -3.9613029 23.346675 -20.918697 -14.311887 -1317.0998 0 465700 -1317.0998 -1317.0998 1.0970358 1.5848515 0.43795847 1.2682975 -1317.0998 0 465800 -1317.0998 -1317.0998 -5.7128108 -2.7498196 -4.4217944 -9.9668183 -1317.0998 0 465900 -1317.0998 -1317.0998 -0.045485556 1.5739694 0.39489214 -2.1053182 -1317.0998 0 466000 -1317.0998 -1317.0998 0.3054498 0.31778884 0.04176077 0.55679979 -1317.0998 0 466100 -1317.0998 -1317.0998 0.0023534718 -0.0012365418 -0.00098303997 0.0092799971 -1317.0998 0 466200 -1317.0998 -1317.0998 -1.8309008e-07 -2.8436197e-06 2.1388557e-06 1.554937e-07 -1317.0998 0 466256 -1317.0998 -1317.0998 6.0324234e-08 -4.5068954e-07 -6.538165e-07 1.2854787e-06 -1317.0998 0 Loop time of 1.66984 on 1 procs for 853 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.06159456 -1317.09980137 -1317.09980137 Force two-norm initial, final = 9.36481 1.54569e-09 Force max component initial, final = 8.93218 1.30485e-09 Final line search alpha, max atom move = 1 1.30485e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2254 | 1.2254 | 1.2254 | 0.0 | 73.38 Neigh | 0.21734 | 0.21734 | 0.21734 | 0.0 | 13.02 Comm | 0.070863 | 0.070863 | 0.070863 | 0.0 | 4.24 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.06 Other | | 0.1551 | | | 9.29 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: 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 = 153 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 : 466256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466256 -1316.6616 -1316.6616 2316.5356 -750.13715 544.34877 7155.3951 -1316.6616 0 466300 -1316.6857 -1316.6857 -34.541534 543.26268 327.33929 -974.22657 -1316.6857 0 466400 -1316.6866 -1316.6866 11.365594 -5.6345329 2.9621002 36.769216 -1316.6866 0 466500 -1316.6866 -1316.6866 1.0290657 -0.14619392 2.0355546 1.1978364 -1316.6866 0 466600 -1316.6866 -1316.6866 -0.61528348 -1.1845007 -1.2648704 0.60352058 -1316.6866 0 466685 -1316.6866 -1316.6866 0.24387096 0.15087618 0.27952022 0.30121648 -1316.6866 0 Loop time of 1.5751 on 1 procs for 429 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.6616392 -1316.68662505 -1316.68662505 Force two-norm initial, final = 7.6084 0.000632145 Force max component initial, final = 7.26576 0.00030586 Final line search alpha, max atom move = 1 0.00030586 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.047 | 1.047 | 1.047 | 0.0 | 66.47 Neigh | 0.35041 | 0.35041 | 0.35041 | 0.0 | 22.25 Comm | 0.069509 | 0.069509 | 0.069509 | 0.0 | 4.41 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.03 Other | | 0.1076 | | | 6.83 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 149 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 : 466685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466685 -1316.3635 -1316.3635 1670.5737 -627.80691 389.24484 5250.283 -1316.3635 0 466700 -1316.3751 -1316.3751 -1405.8979 -179.82062 -3417.7768 -620.09638 -1316.3751 0 466800 -1316.3774 -1316.3774 137.52218 152.15813 110.26196 150.14646 -1316.3774 0 466900 -1316.3775 -1316.3775 12.028828 10.534941 6.2801231 19.27142 -1316.3775 0 467000 -1316.3775 -1316.3775 -0.90791018 -3.8308845 0.85436266 0.25279133 -1316.3775 0 467100 -1316.3775 -1316.3775 0.52853617 0.74280962 0.20914825 0.63365062 -1316.3775 0 467200 -1316.3775 -1316.3775 -0.0012131508 0.049255832 -0.012452294 -0.04044299 -1316.3775 0 467300 -1316.3775 -1316.3775 0.0047236585 0.0061386815 0.00077178199 0.0072605121 -1316.3775 0 467363 -1316.3775 -1316.3775 0.00021200421 0.00014605212 0.0002835345 0.00020642602 -1316.3775 0 Loop time of 2.16067 on 1 procs for 678 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.36351332 -1316.37749046 -1316.37749046 Force two-norm initial, final = 5.59555 4.01858e-07 Force max component initial, final = 5.33275 2.88043e-07 Final line search alpha, max atom move = 1 2.88043e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6597 | 1.6597 | 1.6597 | 0.0 | 76.81 Neigh | 0.24874 | 0.24874 | 0.24874 | 0.0 | 11.51 Comm | 0.060285 | 0.060285 | 0.060285 | 0.0 | 2.79 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.04 Other | | 0.191 | | | 8.84 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: 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 = 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 : 467363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467363 -1316.1656 -1316.1656 1117.6817 -440.56702 274.14257 3519.4696 -1316.1656 0 467400 -1316.1715 -1316.1715 61.027999 41.569821 35.082431 106.43175 -1316.1715 0 467500 -1316.1718 -1316.1718 -11.765066 -5.8560971 -13.449952 -15.989149 -1316.1718 0 467600 -1316.1718 -1316.1718 -1.9843403 -7.7872371 -1.1647273 2.9989435 -1316.1718 0 467700 -1316.1718 -1316.1718 -0.92361054 -2.160314 -0.95029385 0.3397762 -1316.1718 0 467800 -1316.1718 -1316.1718 0.017710545 0.016714715 0.029715867 0.0067010511 -1316.1718 0 467900 -1316.1718 -1316.1718 2.3355758e-05 0.00032002687 -0.00047422624 0.00022426664 -1316.1718 0 467981 -1316.1718 -1316.1718 -1.0527693e-05 -2.50409e-06 -2.1084655e-05 -7.9943343e-06 -1316.1718 0 Loop time of 1.71658 on 1 procs for 618 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.16558028 -1316.17184337 -1316.17184337 Force two-norm initial, final = 3.75077 2.31119e-08 Force max component initial, final = 3.57551 2.14231e-08 Final line search alpha, max atom move = 1 2.14231e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3466 | 1.3466 | 1.3466 | 0.0 | 78.45 Neigh | 0.16232 | 0.16232 | 0.16232 | 0.0 | 9.46 Comm | 0.082715 | 0.082715 | 0.082715 | 0.0 | 4.82 Output | 0.015319 | 0.015319 | 0.015319 | 0.0 | 0.89 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.04 Other | | 0.1089 | | | 6.34 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: 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 = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467981 -1316.0667 -1316.0667 579.39915 -154.33848 132.14321 1760.3927 -1316.0667 0 468000 -1316.0681 -1316.0681 68.869028 111.92202 110.28222 -15.597151 -1316.0681 0 468100 -1316.0683 -1316.0683 3.7368027 1.5750342 6.5826304 3.0527436 -1316.0683 0 468200 -1316.0683 -1316.0683 -2.2730686 2.1531397 -5.1135925 -3.8587531 -1316.0683 0 468300 -1316.0683 -1316.0683 1.1515804 0.039535476 1.8087929 1.6064127 -1316.0683 0 468400 -1316.0683 -1316.0683 -0.19275527 -0.26230708 0.010432695 -0.32639142 -1316.0683 0 468500 -1316.0683 -1316.0683 0.015256185 0.026976594 0.014095011 0.0046969506 -1316.0683 0 468600 -1316.0683 -1316.0683 -0.0029165888 -0.0025156392 -0.003601238 -0.002632889 -1316.0683 0 468700 -1316.0683 -1316.0683 0.00024700222 -0.00022545331 0.00072523372 0.00024122623 -1316.0683 0 468800 -1316.0683 -1316.0683 -5.2161049e-08 -5.7961124e-08 -2.1709665e-08 -7.6812357e-08 -1316.0683 0 468849 -1316.0683 -1316.0683 3.7621695e-08 6.2421266e-08 1.3363837e-07 -8.3194546e-08 -1316.0683 0 Loop time of 2.68409 on 1 procs for 868 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 = -1316.06673107 -1316.0683331 -1316.0683331 Force two-norm initial, final = 1.86917 1.81797e-10 Force max component initial, final = 1.78868 1.35795e-10 Final line search alpha, max atom move = 1 1.35795e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0693 | 2.0693 | 2.0693 | 0.0 | 77.09 Neigh | 0.24215 | 0.24215 | 0.24215 | 0.0 | 9.02 Comm | 0.091105 | 0.091105 | 0.091105 | 0.0 | 3.39 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.04 Other | | 0.2803 | | | 10.44 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: 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 = 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 : 468849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468849 -1316.066 -1316.066 3.9455211 -18.383204 16.75272 13.467048 -1316.066 0 468900 -1316.066 -1316.066 0.55190467 0.23913081 0.74642911 0.67015408 -1316.066 0 469000 -1316.066 -1316.066 0.0091139956 0.001948304 0.0092018302 0.016191852 -1316.066 0 469100 -1316.066 -1316.066 0.020491484 0.0093453708 0.026314927 0.025814156 -1316.066 0 469200 -1316.066 -1316.066 0.00072591742 0.00038758256 0.00064038802 0.0011497817 -1316.066 0 469250 -1316.066 -1316.066 6.7069246e-07 5.9145103e-07 6.4549341e-07 7.7513294e-07 -1316.066 0 Loop time of 1.14409 on 1 procs for 401 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.06602572 -1316.0660266 -1316.0660266 Force two-norm initial, final = 0.0316964 2.86096e-09 Force max component initial, final = 0.0186799 7.87645e-10 Final line search alpha, max atom move = 1 7.87645e-10 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96701 | 0.96701 | 0.96701 | 0.0 | 84.52 Neigh | 0.018423 | 0.018423 | 0.018423 | 0.0 | 1.61 Comm | 0.028252 | 0.028252 | 0.028252 | 0.0 | 2.47 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.04 Other | | 0.1298 | | | 11.35 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: 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 = 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 : 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 -1316.1639 -1316.1639 -495.00553 229.66787 -117.78246 -1596.902 -1316.1639 0 469300 -1316.1652 -1316.1652 2.5795452 -33.961154 18.892502 22.807288 -1316.1652 0 469400 -1316.1653 -1316.1653 4.2480852 8.6485517 -0.1039372 4.1996412 -1316.1653 0 469500 -1316.1653 -1316.1653 -0.95789737 -7.5580601 0.053535624 4.6308323 -1316.1653 0 469600 -1316.1653 -1316.1653 0.62946255 -0.69479124 0.70871693 1.874462 -1316.1653 0 469700 -1316.1653 -1316.1653 -0.00024313455 0.0012594425 -0.0039109814 0.0019221353 -1316.1653 0 469800 -1316.1653 -1316.1653 -0.0001267992 -0.00011927303 -0.00012984257 -0.000131282 -1316.1653 0 469900 -1316.1653 -1316.1653 -7.1565802e-07 2.4139985e-06 -3.6211533e-07 -4.1988572e-06 -1316.1653 0 469935 -1316.1653 -1316.1653 1.4351805e-06 7.9235344e-07 5.2796805e-06 -1.7664925e-06 -1316.1653 0 Loop time of 1.96037 on 1 procs for 685 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.16391873 -1316.16529996 -1316.16529996 Force two-norm initial, final = 1.70648 6.5134e-09 Force max component initial, final = 1.62268 5.36459e-09 Final line search alpha, max atom move = 1 5.36459e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3907 | 1.3907 | 1.3907 | 0.0 | 70.94 Neigh | 0.23043 | 0.23043 | 0.23043 | 0.0 | 11.75 Comm | 0.10952 | 0.10952 | 0.10952 | 0.0 | 5.59 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.04 Other | | 0.2287 | | | 11.67 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: 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 = 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 : 469935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469935 -1316.3605 -1316.3605 -1021.6809 387.99244 -236.23907 -3216.7961 -1316.3605 0 470000 -1316.366 -1316.366 224.87898 -151.34605 646.78363 179.19937 -1316.366 0 470100 -1316.3662 -1316.3662 2.3408593 0.67713076 2.074787 4.2706602 -1316.3662 0 470200 -1316.3662 -1316.3662 -0.63766865 -0.22567111 -1.1617492 -0.52558563 -1316.3662 0 470300 -1316.3662 -1316.3662 0.0088457103 -0.096043023 0.043586733 0.078993422 -1316.3662 0 470400 -1316.3662 -1316.3662 0.040227862 0.025382192 0.084253738 0.011047657 -1316.3662 0 470500 -1316.3662 -1316.3662 0.14653138 0.14015003 0.24528405 0.054160079 -1316.3662 0 470600 -1316.3662 -1316.3662 0.027856645 0.026303252 0.066335216 -0.0090685334 -1316.3662 0 470630 -1316.3662 -1316.3662 0.0046793189 0.056929131 -0.039484091 -0.0034070828 -1316.3662 0 Loop time of 2.30149 on 1 procs for 695 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.36048695 -1316.36616278 -1316.36616278 Force two-norm initial, final = 3.4268 7.73214e-05 Force max component initial, final = 3.26851 5.78354e-05 Final line search alpha, max atom move = 1 5.78354e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8489 | 1.8489 | 1.8489 | 0.0 | 80.33 Neigh | 0.22327 | 0.22327 | 0.22327 | 0.0 | 9.70 Comm | 0.090446 | 0.090446 | 0.090446 | 0.0 | 3.93 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.04 Other | | 0.1379 | | | 5.99 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: 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 = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470630 -1316.6571 -1316.6571 -1566.9985 508.18706 -389.23223 -4819.9504 -1316.6571 0 470700 -1316.6696 -1316.6696 -33.698525 -48.706434 -34.865815 -17.523326 -1316.6696 0 470800 -1316.67 -1316.67 13.352893 35.245979 5.821778 -1.0090786 -1316.67 0 470900 -1316.67 -1316.67 0.015931441 0.16150459 -0.46786208 0.35415182 -1316.67 0 471000 -1316.67 -1316.67 -1.2774512 -2.0893281 -2.9168425 1.1738169 -1316.67 0 471100 -1316.67 -1316.67 -0.34780885 -0.23910908 -1.1921574 0.38783996 -1316.67 0 471200 -1316.67 -1316.67 -0.01769376 -0.012805908 -0.023589657 -0.016685716 -1316.67 0 471300 -1316.67 -1316.67 -0.02610023 -0.060208499 0.0027063183 -0.02079851 -1316.67 0 471400 -1316.67 -1316.67 0.00036071951 0.0075015605 0.0044300082 -0.01084941 -1316.67 0 471413 -1316.67 -1316.67 -0.0011032144 -0.0010864929 -0.0011863304 -0.0010368198 -1316.67 0 Loop time of 2.3954 on 1 procs for 783 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.65710464 -1316.6699557 -1316.6699557 Force two-norm initial, final = 5.12683 2.3701e-06 Force max component initial, final = 4.89676 1.20501e-06 Final line search alpha, max atom move = 1 1.20501e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7715 | 1.7715 | 1.7715 | 0.0 | 73.95 Neigh | 0.33731 | 0.33731 | 0.33731 | 0.0 | 14.08 Comm | 0.097824 | 0.097824 | 0.097824 | 0.0 | 4.08 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.04 Other | | 0.1876 | | | 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: 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 = 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 : 471413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471413 -1317.0554 -1317.0554 -2023.1607 653.26241 -460.76196 -6261.9825 -1317.0554 0 471500 -1317.0774 -1317.0774 66.615918 192.8163 -343.84217 350.87362 -1317.0774 0 471600 -1317.0778 -1317.0778 19.180582 -4.6447181 9.2484414 52.938024 -1317.0778 0 471700 -1317.0779 -1317.0779 1.645912 3.5542272 2.683675 -1.3001662 -1317.0779 0 471800 -1317.0779 -1317.0779 -0.028033356 -1.1087789 0.85168712 0.1729917 -1317.0779 0 471900 -1317.0779 -1317.0779 -0.12511969 -4.7962177 2.8200303 1.6008283 -1317.0779 0 471941 -1317.0779 -1317.0779 0.13201723 0.35502957 -0.066253964 0.10727608 -1317.0779 0 Loop time of 1.87426 on 1 procs for 528 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 = -1317.05537134 -1317.07786456 -1317.07786456 Force two-norm initial, final = 6.66195 0.000391071 Force max component initial, final = 6.36044 0.0003605 Final line search alpha, max atom move = 1 0.0003605 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1685 | 1.1685 | 1.1685 | 0.0 | 62.34 Neigh | 0.39969 | 0.39969 | 0.39969 | 0.0 | 21.33 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 5.54 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.03 Other | | 0.2016 | | | 10.75 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 471941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471941 -1317.5554 -1317.5554 -2507.6003 739.66381 -596.24093 -7666.2238 -1317.5554 0 472000 -1317.5886 -1317.5886 -656.32275 -998.67574 -750.08148 -220.21102 -1317.5886 0 472100 -1317.5896 -1317.5896 -63.663977 -36.857121 -98.397673 -55.737136 -1317.5896 0 472200 -1317.5897 -1317.5897 -7.1810114 -7.9874928 -15.972209 2.416668 -1317.5897 0 472300 -1317.5897 -1317.5897 1.6643116 1.6892387 -0.25496546 3.5586615 -1317.5897 0 472400 -1317.5897 -1317.5897 0.027085522 0.038973773 -0.044805493 0.087088287 -1317.5897 0 472500 -1317.5897 -1317.5897 0.060981355 0.14710899 0.042690832 -0.0068557546 -1317.5897 0 472600 -1317.5897 -1317.5897 0.0021727255 0.0022781907 0.0016619421 0.0025780437 -1317.5897 0 472684 -1317.5897 -1317.5897 4.2167753e-05 1.567654e-05 -0.00027210784 0.00038293456 -1317.5897 0 Loop time of 2.81706 on 1 procs for 743 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.55538304 -1317.58965427 -1317.58965427 Force two-norm initial, final = 8.15354 6.81093e-07 Force max component initial, final = 7.7846 3.88852e-07 Final line search alpha, max atom move = 1 3.88852e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0896 | 2.0896 | 2.0896 | 0.0 | 74.18 Neigh | 0.32565 | 0.32565 | 0.32565 | 0.0 | 11.56 Comm | 0.11133 | 0.11133 | 0.11133 | 0.0 | 3.95 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.04 Other | | 0.2893 | | | 10.27 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: 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 = 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 : 472684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472684 -1318.1523 -1318.1523 -2903.1929 850.01356 -685.43181 -8874.1606 -1318.1523 0 472700 -1318.1918 -1318.1918 -2193.386 -2251.7976 -525.84518 -3802.5151 -1318.1918 0 472800 -1318.1991 -1318.1991 -33.036094 -32.428466 -7.9499546 -58.72986 -1318.1991 0 472900 -1318.1993 -1318.1993 4.0143912 2.7839944 5.3010419 3.9581373 -1318.1993 0 473000 -1318.1993 -1318.1993 -20.70059 -13.3587 -15.661325 -33.081745 -1318.1993 0 473100 -1318.1993 -1318.1993 4.2229113 7.3291892 3.3941993 1.9453454 -1318.1993 0 473200 -1318.1993 -1318.1993 0.027438041 0.059580697 -0.0021581005 0.024891528 -1318.1993 0 473300 -1318.1993 -1318.1993 0.0084857075 0.0064263829 0.0062235979 0.012807142 -1318.1993 0 473400 -1318.1993 -1318.1993 0.00011289654 -0.00019906039 0.00045311816 8.4631864e-05 -1318.1993 0 473500 -1318.1993 -1318.1993 7.9188695e-06 -3.6993539e-07 6.1125519e-06 1.8013992e-05 -1318.1993 0 473504 -1318.1993 -1318.1993 6.0803027e-08 3.6989937e-07 3.3916288e-07 -5.2665316e-07 -1318.1993 0 Loop time of 3.42108 on 1 procs for 820 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.15227849 -1318.19931535 -1318.19931535 Force two-norm initial, final = 9.44138 1.57994e-09 Force max component initial, final = 9.00818 5.34619e-10 Final line search alpha, max atom move = 1 5.34619e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4382 | 2.4382 | 2.4382 | 0.0 | 71.27 Neigh | 0.44229 | 0.44229 | 0.44229 | 0.0 | 12.93 Comm | 0.22311 | 0.22311 | 0.22311 | 0.0 | 6.52 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.04 Other | | 0.316 | | | 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: 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 = 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 : 473504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473504 -1318.8333 -1318.8333 -3226.7721 883.75119 -736.61601 -9827.4516 -1318.8333 0 473600 -1318.8919 -1318.8919 17.559402 56.186163 -25.789238 22.281282 -1318.8919 0 473700 -1318.8924 -1318.8924 -6.6188085 1.0281456 -26.312198 5.4276267 -1318.8924 0 473800 -1318.8924 -1318.8924 -7.376155 1.6840446 -19.003601 -4.8089083 -1318.8924 0 473900 -1318.8924 -1318.8924 -0.41346351 -6.9893917 1.2777805 4.4712207 -1318.8924 0 474000 -1318.8924 -1318.8924 -0.085944176 -0.38091575 0.01061978 0.11246344 -1318.8924 0 474100 -1318.8924 -1318.8924 -0.012494714 -0.0085532543 -0.014876294 -0.014054595 -1318.8924 0 474200 -1318.8924 -1318.8924 -0.002467499 -0.0047301732 -8.0180477e-05 -0.0025921433 -1318.8924 0 474300 -1318.8924 -1318.8924 -1.2977945e-06 1.4807116e-05 -1.499268e-05 -3.7078198e-06 -1318.8924 0 474400 -1318.8924 -1318.8924 -1.8193788e-07 -1.3420407e-07 -2.4313854e-07 -1.6847102e-07 -1318.8924 0 474412 -1318.8924 -1318.8924 3.6203582e-08 1.2230497e-07 4.7588093e-08 -6.1282317e-08 -1318.8924 0 Loop time of 3.67663 on 1 procs for 908 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.83332887 -1318.89239776 -1318.89239776 Force two-norm initial, final = 10.4526 1.94223e-10 Force max component initial, final = 9.97204 1.2404e-10 Final line search alpha, max atom move = 1 1.2404e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6252 | 2.6252 | 2.6252 | 0.0 | 71.40 Neigh | 0.5746 | 0.5746 | 0.5746 | 0.0 | 15.63 Comm | 0.13629 | 0.13629 | 0.13629 | 0.0 | 3.71 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.03 Other | | 0.339 | | | 9.22 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: 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 = 253 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 : 474412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474412 -1319.5724 -1319.5724 -3409.1311 861.79792 -815.67945 -10273.512 -1319.5724 0 474500 -1319.6374 -1319.6374 -1465.3327 -1732.4109 -991.66474 -1671.9225 -1319.6374 0 474600 -1319.6385 -1319.6385 -1.4615126 2.888313 -8.8349991 1.5621482 -1319.6385 0 474700 -1319.6385 -1319.6385 0.92837055 1.7834924 1.6349004 -0.63328116 -1319.6385 0 474800 -1319.6385 -1319.6385 -0.084515491 -0.74373273 -1.8289103 2.3190965 -1319.6385 0 474900 -1319.6385 -1319.6385 -0.06652345 -0.10830609 -0.42521048 0.33394622 -1319.6385 0 475000 -1319.6385 -1319.6385 0.12526394 -0.51881641 0.27772817 0.61688006 -1319.6385 0 475100 -1319.6385 -1319.6385 0.10668478 0.38287618 0.28226635 -0.34508819 -1319.6385 0 475200 -1319.6385 -1319.6385 -0.097516139 -0.14801191 -0.28341504 0.13887853 -1319.6385 0 475300 -1319.6385 -1319.6385 0.019112784 0.012112336 0.01922587 0.026000147 -1319.6385 0 475344 -1319.6385 -1319.6385 -4.2690281e-05 0.00074040129 0.00017342678 -0.0010418989 -1319.6385 0 Loop time of 2.70987 on 1 procs for 932 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 = -1319.57243691 -1319.63853069 -1319.63853069 Force two-norm initial, final = 10.9341 1.62208e-06 Force max component initial, final = 10.4202 1.05683e-06 Final line search alpha, max atom move = 1 1.05683e-06 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9677 | 1.9677 | 1.9677 | 0.0 | 72.61 Neigh | 0.36133 | 0.36133 | 0.36133 | 0.0 | 13.33 Comm | 0.085156 | 0.085156 | 0.085156 | 0.0 | 3.14 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.05 Other | | 0.2942 | | | 10.86 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: 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 = 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 : 475344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475344 -1320.3171 -1320.3171 -3380.5955 755.1212 -835.06095 -10061.847 -1320.3171 0 475400 -1320.3787 -1320.3787 1310.0798 1102.0299 538.03882 2290.1706 -1320.3787 0 475500 -1320.381 -1320.381 -3.9306082 -10.0952 -5.6200684 3.923444 -1320.381 0 475600 -1320.3812 -1320.3812 20.632118 40.363862 4.7051869 16.827305 -1320.3812 0 475700 -1320.3812 -1320.3812 0.20087141 0.71752909 -0.76305452 0.64813965 -1320.3812 0 475800 -1320.3812 -1320.3812 0.39654414 -0.14382116 0.4805773 0.85287629 -1320.3812 0 475900 -1320.3812 -1320.3812 0.170084 0.30810744 0.17909381 0.023050739 -1320.3812 0 476000 -1320.3812 -1320.3812 -0.013833582 -0.029994122 0.065447124 -0.076953748 -1320.3812 0 476020 -1320.3812 -1320.3812 0.012287655 0.032024534 0.012920871 -0.0080824413 -1320.3812 0 Loop time of 2.43915 on 1 procs for 676 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 = -1320.31705855 -1320.38122547 -1320.38122547 Force two-norm initial, final = 10.7088 4.57704e-05 Force max component initial, final = 10.2011 3.24496e-05 Final line search alpha, max atom move = 1 3.24496e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4105 | 1.4105 | 1.4105 | 0.0 | 57.83 Neigh | 0.721 | 0.721 | 0.721 | 0.0 | 29.56 Comm | 0.12892 | 0.12892 | 0.12892 | 0.0 | 5.29 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.04 Other | | 0.1777 | | | 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: 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 = 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 : 476020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476020 -1320.9819 -1320.9819 -2959.6355 586.72518 -713.37879 -8752.2529 -1320.9819 0 476100 -1321.0298 -1321.0298 329.59167 -107.72696 700.38217 396.11981 -1321.0298 0 476200 -1321.0305 -1321.0305 -23.724981 -10.512605 -8.9771308 -51.685209 -1321.0305 0 476300 -1321.0306 -1321.0306 3.0374083 3.6653714 2.0963388 3.3505145 -1321.0306 0 476400 -1321.0306 -1321.0306 1.2954474 1.5825737 1.4598885 0.84387993 -1321.0306 0 476500 -1321.0306 -1321.0306 0.10060865 0.0012959656 0.063168295 0.23736169 -1321.0306 0 476600 -1321.0306 -1321.0306 0.062795476 -0.035584985 0.062639616 0.1613318 -1321.0306 0 476700 -1321.0306 -1321.0306 0.10773936 -0.12096592 0.28656293 0.15762108 -1321.0306 0 476722 -1321.0306 -1321.0306 0.040065452 0.039776683 0.038246069 0.042173604 -1321.0306 0 Loop time of 2.02663 on 1 procs for 702 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.98189987 -1321.03057646 -1321.03057646 Force two-norm initial, final = 9.31308 9.32182e-05 Force max component initial, final = 8.86965 4.27425e-05 Final line search alpha, max atom move = 1 4.27425e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.56 | 1.56 | 1.56 | 0.0 | 76.97 Neigh | 0.24481 | 0.24481 | 0.24481 | 0.0 | 12.08 Comm | 0.074805 | 0.074805 | 0.074805 | 0.0 | 3.69 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.05 Other | | 0.1458 | | | 7.20 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: 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 = 174 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 : 476722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476722 -1321.4499 -1321.4499 -2047.5506 329.72248 -471.54844 -6000.8258 -1321.4499 0 476800 -1321.4721 -1321.4721 120.10464 -21.444131 386.14117 -4.38312 -1321.4721 0 476900 -1321.4725 -1321.4725 0.034993868 20.545425 -10.9826 -9.457843 -1321.4725 0 477000 -1321.4725 -1321.4725 -3.4194099 0.224609 -0.71739619 -9.7654425 -1321.4725 0 477100 -1321.4725 -1321.4725 -4.1339635 1.6055126 -6.7377926 -7.2696104 -1321.4725 0 477200 -1321.4725 -1321.4725 -0.82999343 -0.90930657 -1.2509714 -0.32970235 -1321.4725 0 477300 -1321.4725 -1321.4725 0.036694182 0.052426791 -0.045513282 0.10316904 -1321.4725 0 477312 -1321.4725 -1321.4725 0.0096681263 0.0022561184 0.010618619 0.016129641 -1321.4725 0 Loop time of 1.50577 on 1 procs for 590 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.44992233 -1321.47250515 -1321.47250515 Force two-norm initial, final = 6.38362 3.81805e-05 Force max component initial, final = 6.07918 1.63412e-05 Final line search alpha, max atom move = 1 1.63412e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99262 | 0.99262 | 0.99262 | 0.0 | 65.92 Neigh | 0.35965 | 0.35965 | 0.35965 | 0.0 | 23.88 Comm | 0.04503 | 0.04503 | 0.04503 | 0.0 | 2.99 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.05 Other | | 0.1076 | | | 7.15 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: 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 = 184 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 : 477312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477312 -1321.6029 -1321.6029 -637.45778 26.330411 -87.580416 -1851.1233 -1321.6029 0 477400 -1321.6049 -1321.6049 -32.488853 -34.559335 -32.940011 -29.967212 -1321.6049 0 477500 -1321.6049 -1321.6049 14.272524 15.166597 16.941076 10.709897 -1321.6049 0 477600 -1321.6049 -1321.6049 -0.52354456 -0.11761463 1.4236252 -2.8766443 -1321.6049 0 477700 -1321.6049 -1321.6049 0.046169526 0.15595608 -0.20509751 0.18765001 -1321.6049 0 477800 -1321.6049 -1321.6049 0.12274709 0.1553703 0.022868901 0.19000207 -1321.6049 0 477900 -1321.6049 -1321.6049 -0.00083556194 -0.001309396 0.0040154335 -0.0052127234 -1321.6049 0 478000 -1321.6049 -1321.6049 -0.00021184954 -0.00086763941 0.00074161895 -0.00050952815 -1321.6049 0 478100 -1321.6049 -1321.6049 4.1088059e-07 1.8097503e-06 -7.4569487e-07 1.6858636e-07 -1321.6049 0 478200 -1321.6049 -1321.6049 1.1717081e-07 9.7588689e-08 1.9863966e-07 5.5284083e-08 -1321.6049 0 478209 -1321.6049 -1321.6049 -3.6054636e-08 -3.6428734e-08 -2.2343067e-08 -4.9392106e-08 -1321.6049 0 Loop time of 2.56221 on 1 procs for 897 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 = -1321.60285825 -1321.60494199 -1321.60494199 Force two-norm initial, final = 1.96433 9.69733e-11 Force max component initial, final = 1.87486 5.00264e-11 Final line search alpha, max atom move = 1 5.00264e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0801 | 2.0801 | 2.0801 | 0.0 | 81.18 Neigh | 0.13894 | 0.13894 | 0.13894 | 0.0 | 5.42 Comm | 0.065004 | 0.065004 | 0.065004 | 0.0 | 2.54 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.013368 | 0.013368 | 0.013368 | 0.0 | 0.52 Other | | 0.2646 | | | 10.33 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: 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 = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478209 -1321.3899 -1321.3899 1053.2138 -267.20139 382.71277 3044.1299 -1321.3899 0 478300 -1321.395 -1321.395 -81.528349 -104.851 -27.016935 -112.71711 -1321.395 0 478400 -1321.3952 -1321.3952 -3.9366589 -3.2506152 -9.1728004 0.61343897 -1321.3952 0 478500 -1321.3952 -1321.3952 -0.085013715 -3.1793875 2.6223319 0.30201439 -1321.3952 0 478600 -1321.3952 -1321.3952 1.0320733 1.9204719 1.2811821 -0.10543413 -1321.3952 0 478654 -1321.3952 -1321.3952 0.15273163 0.19826971 -0.027617795 0.28754299 -1321.3952 0 Loop time of 1.79594 on 1 procs for 445 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.38985591 -1321.39518063 -1321.39518063 Force two-norm initial, final = 3.25932 0.000447338 Force max component initial, final = 3.08296 0.000291202 Final line search alpha, max atom move = 1 0.000291202 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2988 | 1.2988 | 1.2988 | 0.0 | 72.32 Neigh | 0.28555 | 0.28555 | 0.28555 | 0.0 | 15.90 Comm | 0.058218 | 0.058218 | 0.058218 | 0.0 | 3.24 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.03 Other | | 0.1526 | | | 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: 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 = 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 : 478654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478654 -1320.8697 -1320.8697 2495.3551 -696.88557 779.2715 7403.6795 -1320.8697 0 478700 -1320.8988 -1320.8988 -27.902094 -74.979843 -128.19565 119.46921 -1320.8988 0 478800 -1320.9 -1320.9 -37.209011 -48.974172 5.4471735 -68.100034 -1320.9 0 478900 -1320.9 -1320.9 5.1242398 -1.3513308 8.0271938 8.6968563 -1320.9 0 479000 -1320.9 -1320.9 1.3781605 2.3187614 0.85642837 0.95929169 -1320.9 0 479100 -1320.9 -1320.9 -0.040051349 0.22393358 0.15050154 -0.49458916 -1320.9 0 479200 -1320.9 -1320.9 0.31318887 0.20548479 0.41691405 0.31716778 -1320.9 0 479300 -1320.9 -1320.9 -0.0529126 -0.052295803 -0.031805348 -0.07463665 -1320.9 0 479400 -1320.9 -1320.9 -0.00010843625 0.0020560193 0.003009284 -0.0053906121 -1320.9 0 479500 -1320.9 -1320.9 9.1814815e-07 7.5071374e-07 1.2959385e-06 7.0779222e-07 -1320.9 0 479515 -1320.9 -1320.9 3.5408832e-08 5.769568e-08 1.7420472e-08 3.1110343e-08 -1320.9 0 Loop time of 2.50714 on 1 procs for 861 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 = -1320.86973162 -1320.90004669 -1320.90004669 Force two-norm initial, final = 7.92022 9.86916e-11 Force max component initial, final = 7.49893 5.84605e-11 Final line search alpha, max atom move = 1 5.84605e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7963 | 1.7963 | 1.7963 | 0.0 | 71.65 Neigh | 0.37529 | 0.37529 | 0.37529 | 0.0 | 14.97 Comm | 0.13962 | 0.13962 | 0.13962 | 0.0 | 5.57 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.04 Other | | 0.1946 | | | 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: 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 = 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 : 479515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479515 -1320.1736 -1320.1736 3568.872 -877.08067 1025.985 10557.712 -1320.1736 0 479600 -1320.2306 -1320.2306 -66.910237 -118.34457 -44.205318 -38.180826 -1320.2306 0 479700 -1320.2312 -1320.2312 7.2689599 17.799354 4.2562132 -0.2486877 -1320.2312 0 479800 -1320.2312 -1320.2312 -87.625541 -113.80011 -61.390949 -87.685564 -1320.2312 0 479900 -1320.2312 -1320.2312 -0.12537816 1.1476151 0.57765309 -2.1014027 -1320.2312 0 480000 -1320.2312 -1320.2312 0.0067117377 0.037478222 -0.030494193 0.013151184 -1320.2312 0 480100 -1320.2312 -1320.2312 0.0030069155 0.0040430423 0.00075626223 0.0042214421 -1320.2312 0 480200 -1320.2312 -1320.2312 3.8124291e-06 3.2047564e-06 3.6051198e-06 4.6274112e-06 -1320.2312 0 480228 -1320.2312 -1320.2312 -7.0573489e-07 6.5028525e-08 9.2950278e-08 -2.2751835e-06 -1320.2312 0 Loop time of 2.1933 on 1 procs for 713 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.17364631 -1320.23118846 -1320.23118846 Force two-norm initial, final = 11.2578 3.75896e-09 Force max component initial, final = 10.6963 2.30487e-09 Final line search alpha, max atom move = 1 2.30487e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5692 | 1.5692 | 1.5692 | 0.0 | 71.54 Neigh | 0.30987 | 0.30987 | 0.30987 | 0.0 | 14.13 Comm | 0.095772 | 0.095772 | 0.095772 | 0.0 | 4.37 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.04 Other | | 0.2174 | | | 9.91 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: 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 = 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 : 480228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480228 -1319.4261 -1319.4261 4001.7197 -998.93775 1144.3683 11859.728 -1319.4261 0 480300 -1319.4955 -1319.4955 152.53407 118.37758 11.360833 327.86381 -1319.4955 0 480400 -1319.497 -1319.497 22.569509 17.183636 16.462897 34.061995 -1319.497 0 480500 -1319.497 -1319.497 -3.378781 5.5297822 -15.144948 -0.52117675 -1319.497 0 480600 -1319.497 -1319.497 -5.3129147 -1.6320218 -6.2887378 -8.0179845 -1319.497 0 480700 -1319.497 -1319.497 0.48425153 0.979304 -0.72615022 1.1996008 -1319.497 0 480800 -1319.497 -1319.497 0.21475799 0.37701114 0.29131095 -0.024048119 -1319.497 0 480900 -1319.497 -1319.497 0.0037557793 0.0048246841 0.0049888858 0.0014537681 -1319.497 0 481000 -1319.497 -1319.497 -2.4751637e-09 -2.3987877e-08 1.0881956e-08 5.6804299e-09 -1319.497 0 481014 -1319.497 -1319.497 6.6256972e-09 9.1595664e-08 2.4901017e-08 -9.6619589e-08 -1319.497 0 Loop time of 2.6753 on 1 procs for 786 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.42607966 -1319.49702325 -1319.49702325 Force two-norm initial, final = 12.645 2.16105e-10 Force max component initial, final = 12.0198 9.79175e-11 Final line search alpha, max atom move = 1 9.79175e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9308 | 1.9308 | 1.9308 | 0.0 | 72.17 Neigh | 0.42608 | 0.42608 | 0.42608 | 0.0 | 15.93 Comm | 0.08338 | 0.08338 | 0.08338 | 0.0 | 3.12 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.04 Other | | 0.2339 | | | 8.74 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: 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 = 194 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 : 481014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481014 -1319.0788 -1319.0788 2071.0951 469.16311 -473.02506 6217.1472 -1319.0788 0 481100 -1319.0986 -1319.0986 -31.339966 -43.470332 -54.571661 4.0220947 -1319.0986 0 481200 -1319.0991 -1319.0991 45.312906 81.383877 21.494509 33.060332 -1319.0991 0 481300 -1319.0991 -1319.0991 8.4082567 20.546065 -1.8144383 6.4931436 -1319.0991 0 481400 -1319.0991 -1319.0991 -0.10111876 -0.20714202 -0.095162759 -0.0010515113 -1319.0991 0 481500 -1319.0991 -1319.0991 0.0024409764 -0.001355029 0.0064853219 0.0021926362 -1319.0991 0 481600 -1319.0991 -1319.0991 -2.5846494e-05 0.00073343409 -0.001644173 0.00083319939 -1319.0991 0 481638 -1319.0991 -1319.0991 -3.7658033e-06 -1.8687679e-05 5.6409984e-06 1.7492707e-06 -1319.0991 0 Loop time of 2.43473 on 1 procs for 624 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.07877028 -1319.09914337 -1319.09914337 Force two-norm initial, final = 6.61341 3.89027e-08 Force max component initial, final = 6.30368 1.89521e-08 Final line search alpha, max atom move = 1 1.89521e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7093 | 1.7093 | 1.7093 | 0.0 | 70.20 Neigh | 0.39294 | 0.39294 | 0.39294 | 0.0 | 16.14 Comm | 0.065711 | 0.065711 | 0.065711 | 0.0 | 2.70 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.03 Other | | 0.2658 | | | 10.92 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: 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 = 170 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 : 481638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481638 -1318.289 -1318.289 4040.6884 -1041.9177 908.42878 12255.554 -1318.289 0 481700 -1318.3606 -1318.3606 -534.94257 3.6262877 -654.505 -953.94899 -1318.3606 0 481800 -1318.363 -1318.363 1.3115916 -1.740662 2.0359437 3.6394932 -1318.363 0 481900 -1318.3631 -1318.3631 -33.152852 -93.879621 43.12693 -48.705864 -1318.3631 0 482000 -1318.3631 -1318.3631 -1.5953048 -3.0777579 -1.2121486 -0.49600786 -1318.3631 0 482100 -1318.3631 -1318.3631 0.54975016 0.6347868 1.3272831 -0.31281943 -1318.3631 0 482200 -1318.3631 -1318.3631 -0.21806437 -0.39340441 -0.043136797 -0.2176519 -1318.3631 0 482300 -1318.3631 -1318.3631 -0.074643614 -0.082548726 -0.31604106 0.17465894 -1318.3631 0 482322 -1318.3631 -1318.3631 0.023080982 -0.18249148 -0.15878551 0.41051993 -1318.3631 0 Loop time of 2.56843 on 1 procs for 684 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.28903243 -1318.36306793 -1318.36306793 Force two-norm initial, final = 13.0384 0.000509187 Force max component initial, final = 12.429 0.000416312 Final line search alpha, max atom move = 1 0.000416312 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9281 | 1.9281 | 1.9281 | 0.0 | 75.07 Neigh | 0.33173 | 0.33173 | 0.33173 | 0.0 | 12.92 Comm | 0.099458 | 0.099458 | 0.099458 | 0.0 | 3.87 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.03 Other | | 0.2081 | | | 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: 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 = 139 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 : 482322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482322 -1317.6425 -1317.6425 3650.3799 -1003.0502 794.24811 11159.942 -1317.6425 0 482400 -1317.702 -1317.702 -188.99197 86.809536 -326.27042 -327.51502 -1317.702 0 482500 -1317.7035 -1317.7035 -27.342105 -26.645179 -16.705823 -38.675312 -1317.7035 0 482600 -1317.7035 -1317.7035 -18.067432 -34.152172 -23.37182 3.3216955 -1317.7035 0 482700 -1317.7035 -1317.7035 0.75351621 0.29047844 0.31195285 1.6581173 -1317.7035 0 482800 -1317.7035 -1317.7035 0.0045203042 -0.14727126 0.15681747 0.0040147048 -1317.7035 0 482900 -1317.7035 -1317.7035 0.19539368 0.21535189 0.43503184 -0.064202698 -1317.7035 0 483000 -1317.7035 -1317.7035 0.00010189896 0.0001624973 -0.00018298829 0.00032618787 -1317.7035 0 483096 -1317.7035 -1317.7035 -4.5846529e-07 6.8212544e-07 -9.4912021e-07 -1.1084011e-06 -1317.7035 0 Loop time of 2.33641 on 1 procs for 774 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 = -1317.64250505 -1317.70348024 -1317.70348024 Force two-norm initial, final = 11.8685 1.71001e-09 Force max component initial, final = 11.3229 1.12456e-09 Final line search alpha, max atom move = 1 1.12456e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7484 | 1.7484 | 1.7484 | 0.0 | 74.83 Neigh | 0.34962 | 0.34962 | 0.34962 | 0.0 | 14.96 Comm | 0.11092 | 0.11092 | 0.11092 | 0.0 | 4.75 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.04 Other | | 0.1264 | | | 5.41 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: 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 = 181 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 : 483096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483096 -1317.093 -1317.093 3150.5262 -896.24235 688.1957 9659.6253 -1317.093 0 483100 -1317.1072 -1317.1072 -8192.5268 -12492.711 -12990.228 905.35894 -1317.1072 0 483200 -1317.1386 -1317.1386 -67.653295 -33.249194 -59.486605 -110.22409 -1317.1386 0 483300 -1317.1387 -1317.1387 -4.2783957 -17.962129 -7.8807433 13.007685 -1317.1387 0 483400 -1317.1387 -1317.1387 11.023533 12.340042 7.3477271 13.382831 -1317.1387 0 483500 -1317.1387 -1317.1387 1.0581438 -0.078607199 -2.5804175 5.8334559 -1317.1387 0 483600 -1317.1387 -1317.1387 0.30092729 0.15613988 0.035185645 0.71145635 -1317.1387 0 483700 -1317.1387 -1317.1387 0.31560104 0.36010426 -0.6212979 1.2079967 -1317.1387 0 483800 -1317.1387 -1317.1387 -0.057473356 0.50747528 0.18562967 -0.86552501 -1317.1387 0 483900 -1317.1387 -1317.1387 -0.00017209478 0.00031336627 -0.0019389531 0.0011093025 -1317.1387 0 484000 -1317.1387 -1317.1387 -7.8010748e-05 -9.1027659e-05 -8.632254e-05 -5.6682045e-05 -1317.1387 0 484028 -1317.1387 -1317.1387 -3.5413376e-06 1.3588113e-05 -2.0647198e-05 -3.5649274e-06 -1317.1387 0 Loop time of 2.66401 on 1 procs for 932 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 = -1317.09301057 -1317.13874875 -1317.13874875 Force two-norm initial, final = 10.2703 3.44793e-08 Force max component initial, final = 9.80476 2.09643e-08 Final line search alpha, max atom move = 1 2.09643e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.058 | 2.058 | 2.058 | 0.0 | 77.25 Neigh | 0.20636 | 0.20636 | 0.20636 | 0.0 | 7.75 Comm | 0.09977 | 0.09977 | 0.09977 | 0.0 | 3.75 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.05 Other | | 0.2984 | | | 11.20 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: 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 = 175 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 : 484028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484028 -1316.6452 -1316.6452 2599.2063 -810.02824 567.37604 8040.2712 -1316.6452 0 484100 -1316.6758 -1316.6758 44.916903 -29.220841 -29.82449 193.79604 -1316.6758 0 484200 -1316.6766 -1316.6766 30.597448 21.84663 19.278421 50.667293 -1316.6766 0 484300 -1316.6766 -1316.6766 -4.904758 -7.1669962 -11.712651 4.1653736 -1316.6766 0 484400 -1316.6766 -1316.6766 -0.84329953 -0.43303575 -0.54351413 -1.5533487 -1316.6766 0 484500 -1316.6766 -1316.6766 -0.0029241577 -0.003027021 -0.007514986 0.001769534 -1316.6766 0 484600 -1316.6766 -1316.6766 -2.0491725e-05 2.1444616e-05 -1.8365121e-05 -6.4554671e-05 -1316.6766 0 484700 -1316.6766 -1316.6766 -2.5923388e-06 -4.1894061e-06 7.3741419e-06 -1.0961752e-05 -1316.6766 0 484800 -1316.6766 -1316.6766 -3.4752477e-08 -3.9597984e-08 -1.4365497e-08 -5.0293951e-08 -1316.6766 0 484900 -1316.6766 -1316.6766 -7.4065095e-08 -1.1335361e-07 2.0249424e-08 -1.290911e-07 -1316.6766 0 484935 -1316.6766 -1316.6766 -1.2933426e-08 -3.147904e-08 1.8550403e-08 -2.5871642e-08 -1316.6766 0 Loop time of 2.28982 on 1 procs for 907 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.64519758 -1316.67656588 -1316.67656588 Force two-norm initial, final = 8.54402 5.01957e-11 Force max component initial, final = 8.16408 3.1975e-11 Final line search alpha, max atom move = 1 3.1975e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5915 | 1.5915 | 1.5915 | 0.0 | 69.50 Neigh | 0.40632 | 0.40632 | 0.40632 | 0.0 | 17.74 Comm | 0.093334 | 0.093334 | 0.093334 | 0.0 | 4.08 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.05 Other | | 0.1973 | | | 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: 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 = 208 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 : 484935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484935 -1316.2997 -1316.2997 1971.0819 -648.29962 413.9132 6147.632 -1316.2997 0 485000 -1316.3182 -1316.3182 131.8696 601.30948 -73.006212 -132.69447 -1316.3182 0 485100 -1316.3186 -1316.3186 13.596435 -41.555397 42.697887 39.646816 -1316.3186 0 485200 -1316.3186 -1316.3186 9.6358476 9.5763822 -1.8307256 21.161886 -1316.3186 0 485300 -1316.3186 -1316.3186 -0.15576993 0.0053408784 -0.11883214 -0.35381853 -1316.3186 0 485400 -1316.3186 -1316.3186 0.045109 0.15968646 -0.046265471 0.021906006 -1316.3186 0 485500 -1316.3186 -1316.3186 0.0016246022 -0.0051882357 0.0031564867 0.0069055555 -1316.3186 0 485600 -1316.3186 -1316.3186 0.00053407537 0.0010442949 0.00092985144 -0.00037192028 -1316.3186 0 485700 -1316.3186 -1316.3186 -1.6211213e-06 -2.440245e-07 -4.4361456e-06 -1.8319362e-07 -1316.3186 0 485780 -1316.3186 -1316.3186 2.9796499e-09 7.3036209e-09 2.6531445e-09 -1.0178156e-09 -1316.3186 0 Loop time of 2.86354 on 1 procs for 845 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 = -1316.29971092 -1316.31861597 -1316.31861597 Force two-norm initial, final = 6.53862 1.88718e-11 Force max component initial, final = 6.24424 7.4204e-12 Final line search alpha, max atom move = 1 7.4204e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2351 | 2.2351 | 2.2351 | 0.0 | 78.06 Neigh | 0.27085 | 0.27085 | 0.27085 | 0.0 | 9.46 Comm | 0.10933 | 0.10933 | 0.10933 | 0.0 | 3.82 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.04 Other | | 0.2469 | | | 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: 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 = 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 : 485780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485780 -1316.0543 -1316.0543 1361.4986 -549.42188 289.42128 4344.4963 -1316.0543 0 485800 -1316.0629 -1316.0629 -263.00716 225.59944 -437.08198 -577.53893 -1316.0629 0 485900 -1316.0638 -1316.0638 -63.785571 -113.21331 -116.77302 38.629612 -1316.0638 0 486000 -1316.0639 -1316.0639 -2.7610427 -0.38916419 -25.828987 17.935023 -1316.0639 0 486100 -1316.0639 -1316.0639 0.68902271 -0.0087287326 0.48817126 1.5876256 -1316.0639 0 486200 -1316.0639 -1316.0639 -0.38479206 -0.40640708 -0.60731355 -0.14065556 -1316.0639 0 486300 -1316.0639 -1316.0639 0.081266476 0.28014174 -0.087528899 0.051186585 -1316.0639 0 486400 -1316.0639 -1316.0639 0.058815954 0.18221864 -0.081303264 0.075532482 -1316.0639 0 486500 -1316.0639 -1316.0639 0.023004736 -0.086880286 0.30443313 -0.14853864 -1316.0639 0 486600 -1316.0639 -1316.0639 2.4361896e-05 0.00066234776 -0.00083654894 0.00024728687 -1316.0639 0 486641 -1316.0639 -1316.0639 -5.3458982e-05 -0.0013401839 0.00094904967 0.00023075727 -1316.0639 0 Loop time of 2.99028 on 1 procs for 861 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 = -1316.05426168 -1316.06385981 -1316.06385981 Force two-norm initial, final = 4.63074 1.71017e-06 Force max component initial, final = 4.41385 1.36184e-06 Final line search alpha, max atom move = 1 1.36184e-06 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2273 | 2.2273 | 2.2273 | 0.0 | 74.49 Neigh | 0.3699 | 0.3699 | 0.3699 | 0.0 | 12.37 Comm | 0.10936 | 0.10936 | 0.10936 | 0.0 | 3.66 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.04 Other | | 0.2824 | | | 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: 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 = 142 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 : 486641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486641 -1315.9077 -1315.9077 881.32514 -216.89161 199.45425 2661.4128 -1315.9077 0 486700 -1315.9111 -1315.9111 -64.123702 -57.600416 -187.20635 52.435665 -1315.9111 0 486800 -1315.9113 -1315.9113 11.429943 7.9977388 8.4043201 17.887771 -1315.9113 0 486900 -1315.9113 -1315.9113 -0.51334645 -0.35692767 -0.38812766 -0.79498402 -1315.9113 0 487000 -1315.9113 -1315.9113 -2.3123305 -6.2401561 0.88391425 -1.5807497 -1315.9113 0 487100 -1315.9113 -1315.9113 0.0022977019 0.016113022 -0.0034241378 -0.0057957784 -1315.9113 0 487200 -1315.9113 -1315.9113 0.0018237914 0.0022648907 -0.0016357729 0.0048422565 -1315.9113 0 487300 -1315.9113 -1315.9113 0.0013041051 0.00078226296 0.0023883646 0.00074168788 -1315.9113 0 487400 -1315.9113 -1315.9113 -1.9164312e-06 0.00015205667 -0.00016661791 8.8119445e-06 -1315.9113 0 487480 -1315.9113 -1315.9113 8.1488046e-09 6.6276089e-09 3.6904222e-08 -1.9085417e-08 -1315.9113 0 Loop time of 2.3192 on 1 procs for 839 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.90774629 -1315.91129596 -1315.91129596 Force two-norm initial, final = 2.82147 6.69542e-11 Force max component initial, final = 2.70436 3.75037e-11 Final line search alpha, max atom move = 1 3.75037e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.809 | 1.809 | 1.809 | 0.0 | 78.00 Neigh | 0.20819 | 0.20819 | 0.20819 | 0.0 | 8.98 Comm | 0.06677 | 0.06677 | 0.06677 | 0.0 | 2.88 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.04 Other | | 0.2341 | | | 10.10 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: 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 = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487480 -1315.8588 -1315.8588 291.05442 -70.797415 61.251546 882.70912 -1315.8588 0 487500 -1315.8592 -1315.8592 57.294398 -42.939985 137.6921 77.131083 -1315.8592 0 487600 -1315.8592 -1315.8592 -7.5014413 -7.2954413 -4.7773949 -10.431488 -1315.8592 0 487700 -1315.8592 -1315.8592 1.6252554 0.38156648 0.56356603 3.9306338 -1315.8592 0 487800 -1315.8592 -1315.8592 0.1041088 0.42008225 -0.15407725 0.04632141 -1315.8592 0 487900 -1315.8592 -1315.8592 0.0047200365 -0.067253345 -0.022527826 0.10394128 -1315.8592 0 488000 -1315.8592 -1315.8592 0.011981126 0.0025201824 0.0052600714 0.028163124 -1315.8592 0 488100 -1315.8592 -1315.8592 0.00062763388 0.00091847004 0.00062279011 0.00034164148 -1315.8592 0 488200 -1315.8592 -1315.8592 3.0546456e-05 2.2482583e-05 4.7998439e-05 2.1158347e-05 -1315.8592 0 488264 -1315.8592 -1315.8592 -1.2626044e-07 -1.3184715e-07 -1.1212282e-07 -1.3481134e-07 -1315.8592 0 Loop time of 2.53506 on 1 procs for 784 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.85881757 -1315.85922643 -1315.85922643 Force two-norm initial, final = 0.936704 2.39208e-10 Force max component initial, final = 0.897056 1.37003e-10 Final line search alpha, max atom move = 1 1.37003e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8962 | 1.8962 | 1.8962 | 0.0 | 74.80 Neigh | 0.22209 | 0.22209 | 0.22209 | 0.0 | 8.76 Comm | 0.1398 | 0.1398 | 0.1398 | 0.0 | 5.51 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.017081 | 0.017081 | 0.017081 | 0.0 | 0.67 Other | | 0.2597 | | | 10.24 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: 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 = 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 : 488264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488264 -1315.9075 -1315.9075 -253.59063 94.912429 -41.230066 -814.45426 -1315.9075 0 488300 -1315.9078 -1315.9078 -98.453198 -119.95837 -17.503494 -157.89774 -1315.9078 0 488400 -1315.9078 -1315.9078 9.4464499 10.857954 4.0527903 13.428606 -1315.9078 0 488500 -1315.9078 -1315.9078 0.27447002 0.56874356 1.0867256 -0.83205905 -1315.9078 0 488600 -1315.9078 -1315.9078 0.079004703 -0.33636888 0.71123815 -0.13785516 -1315.9078 0 488700 -1315.9078 -1315.9078 0.062912813 0.035783726 0.28063152 -0.12767681 -1315.9078 0 488800 -1315.9078 -1315.9078 -0.0047818673 -0.0082016592 -0.0031936885 -0.0029502541 -1315.9078 0 488900 -1315.9078 -1315.9078 -9.0012539e-05 -4.6043246e-05 -9.1804029e-05 -0.00013219034 -1315.9078 0 489000 -1315.9078 -1315.9078 -1.1378236e-07 -8.9437584e-08 -1.4458901e-07 -1.0732048e-07 -1315.9078 0 489022 -1315.9078 -1315.9078 -6.0173639e-06 -6.6083148e-06 -5.2595168e-06 -6.1842601e-06 -1315.9078 0 Loop time of 2.38188 on 1 procs for 758 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.90747356 -1315.90781131 -1315.90781131 Force two-norm initial, final = 0.864308 1.13742e-08 Force max component initial, final = 0.827723 6.71573e-09 Final line search alpha, max atom move = 1 6.71573e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9873 | 1.9873 | 1.9873 | 0.0 | 83.44 Neigh | 0.15919 | 0.15919 | 0.15919 | 0.0 | 6.68 Comm | 0.089775 | 0.089775 | 0.089775 | 0.0 | 3.77 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.04 Other | | 0.1445 | | | 6.07 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: 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 = 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 : 489022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489022 -1316.0538 -1316.0538 -773.63297 264.90258 -161.7662 -2424.0353 -1316.0538 0 489100 -1316.0569 -1316.0569 192.17077 405.53681 50.61897 120.35653 -1316.0569 0 489200 -1316.057 -1316.057 -1.1778984 -1.5763771 0.97597591 -2.9332941 -1316.057 0 489300 -1316.057 -1316.057 0.090357245 1.3246718 -0.055412338 -0.99818769 -1316.057 0 489400 -1316.057 -1316.057 0.66964575 0.16583182 1.0608838 0.78222165 -1316.057 0 489500 -1316.057 -1316.057 0.0018621194 0.0041752586 -0.0084712521 0.0098823518 -1316.057 0 489600 -1316.057 -1316.057 0.00090972232 0.0021451344 0.0031074367 -0.0025234042 -1316.057 0 489700 -1316.057 -1316.057 0.0013309026 0.0027282442 0.0041181324 -0.0028536688 -1316.057 0 489728 -1316.057 -1316.057 -0.0001270673 -0.00012096084 -0.00013532109 -0.00012491998 -1316.057 0 Loop time of 2.24999 on 1 procs for 706 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.05377487 -1316.05695732 -1316.05695732 Force two-norm initial, final = 2.57766 7.31176e-07 Force max component initial, final = 2.46344 1.59607e-07 Final line search alpha, max atom move = 1 1.59607e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7725 | 1.7725 | 1.7725 | 0.0 | 78.78 Neigh | 0.24046 | 0.24046 | 0.24046 | 0.0 | 10.69 Comm | 0.073048 | 0.073048 | 0.073048 | 0.0 | 3.25 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.04 Other | | 0.1629 | | | 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: 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 = 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 : 489728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489728 -1316.2986 -1316.2986 -1270.4493 459.5866 -268.04493 -4002.8895 -1316.2986 0 489800 -1316.3071 -1316.3071 -92.890566 -222.47303 -121.95406 65.755388 -1316.3071 0 489900 -1316.3074 -1316.3074 3.2938067 55.628454 -54.282738 8.5357043 -1316.3074 0 490000 -1316.3074 -1316.3074 -1.4977529 5.9758391 -2.7937755 -7.6753225 -1316.3074 0 490100 -1316.3074 -1316.3074 0.45964016 -0.58033437 -4.0737746 6.0330295 -1316.3074 0 490200 -1316.3074 -1316.3074 0.019202557 -0.15293532 -0.062554215 0.2730972 -1316.3074 0 490300 -1316.3074 -1316.3074 0.082260714 -0.046699174 0.32697998 -0.033498662 -1316.3074 0 490400 -1316.3074 -1316.3074 0.041280914 0.06713602 0.031486862 0.02521986 -1316.3074 0 490424 -1316.3074 -1316.3074 0.032944326 0.06457821 0.010003447 0.024251321 -1316.3074 0 Loop time of 2.51687 on 1 procs for 696 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.29855906 -1316.30741986 -1316.30741986 Force two-norm initial, final = 4.25965 7.46643e-05 Force max component initial, final = 4.06754 6.56087e-05 Final line search alpha, max atom move = 1 6.56087e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9717 | 1.9717 | 1.9717 | 0.0 | 78.34 Neigh | 0.2774 | 0.2774 | 0.2774 | 0.0 | 11.02 Comm | 0.064962 | 0.064962 | 0.064962 | 0.0 | 2.58 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.04 Other | | 0.2017 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 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 : 490424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490424 -1316.6435 -1316.6435 -1807.3613 556.48647 -401.17572 -5577.3946 -1316.6435 0 490500 -1316.6605 -1316.6605 30.63435 287.7704 -177.00697 -18.860374 -1316.6605 0 490600 -1316.6609 -1316.6609 -12.624906 -6.3247506 -16.047115 -15.502851 -1316.6609 0 490700 -1316.6609 -1316.6609 6.5923988 18.633902 1.688496 -0.54520175 -1316.6609 0 490800 -1316.6609 -1316.6609 6.9754045 1.7005999 11.117298 8.1083156 -1316.6609 0 490900 -1316.6609 -1316.6609 0.40654665 1.3503197 -0.1665787 0.03589898 -1316.6609 0 491000 -1316.6609 -1316.6609 0.17098425 0.59730369 0.0036597855 -0.088010728 -1316.6609 0 491100 -1316.6609 -1316.6609 0.19009557 -0.064249268 0.55619969 0.07833628 -1316.6609 0 491106 -1316.6609 -1316.6609 0.20736904 0.44848305 -0.10392047 0.27754455 -1316.6609 0 Loop time of 2.35053 on 1 procs for 682 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.64352726 -1316.66090784 -1316.66090784 Force two-norm initial, final = 5.9261 0.00065157 Force max component initial, final = 5.6665 0.000455525 Final line search alpha, max atom move = 1 0.000455525 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5261 | 1.5261 | 1.5261 | 0.0 | 64.93 Neigh | 0.48128 | 0.48128 | 0.48128 | 0.0 | 20.48 Comm | 0.080969 | 0.080969 | 0.080969 | 0.0 | 3.44 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.04 Other | | 0.2611 | | | 11.11 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: 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 = 184 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 : 491106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491106 -1317.0906 -1317.0906 -2254.428 698.0485 -477.26139 -6984.0711 -1317.0906 0 491200 -1317.1187 -1317.1187 -223.07799 6.6856553 -308.03739 -367.88224 -1317.1187 0 491300 -1317.1188 -1317.1188 6.092263 9.7016328 -10.240308 18.815464 -1317.1188 0 491400 -1317.1188 -1317.1188 -2.6279403 -3.7144963 4.3160022 -8.4853269 -1317.1188 0 491500 -1317.1188 -1317.1188 -0.33412059 2.6620679 0.18212497 -3.8465547 -1317.1188 0 491600 -1317.1188 -1317.1188 -0.015372509 -0.59435294 0.20796945 0.34026596 -1317.1188 0 491700 -1317.1188 -1317.1188 -0.04038925 -0.01101615 -0.095704612 -0.014446989 -1317.1188 0 491800 -1317.1188 -1317.1188 -0.0023489127 -0.0024331196 -0.0020938073 -0.0025198112 -1317.1188 0 491817 -1317.1188 -1317.1188 0.0007203953 0.00074323764 0.00064909346 0.00076885481 -1317.1188 0 Loop time of 2.72521 on 1 procs for 711 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.09056888 -1317.11879382 -1317.11879382 Force two-norm initial, final = 7.42465 1.38051e-06 Force max component initial, final = 7.09392 7.80955e-07 Final line search alpha, max atom move = 1 7.80955e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0282 | 2.0282 | 2.0282 | 0.0 | 74.42 Neigh | 0.39189 | 0.39189 | 0.39189 | 0.0 | 14.38 Comm | 0.13486 | 0.13486 | 0.13486 | 0.0 | 4.95 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.03 Other | | 0.1691 | | | 6.21 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 491817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491817 -1317.6387 -1317.6387 -2725.7146 751.40281 -590.07227 -8338.4745 -1317.6387 0 491900 -1317.6792 -1317.6792 32.156724 212.34217 -100.20105 -15.670948 -1317.6792 0 492000 -1317.6796 -1317.6796 -7.0468229 -8.7640233 -2.7339608 -9.6424845 -1317.6796 0 492100 -1317.6796 -1317.6796 -5.2421904 -16.702548 -11.021409 11.997386 -1317.6796 0 492200 -1317.6796 -1317.6796 -0.79255941 -1.6905017 0.42836141 -1.115538 -1317.6796 0 492300 -1317.6796 -1317.6796 -0.04698206 -0.71755175 0.80340729 -0.22680172 -1317.6796 0 492400 -1317.6796 -1317.6796 -0.22947378 -0.63278615 0.14938414 -0.20501932 -1317.6796 0 492500 -1317.6796 -1317.6796 -0.0067646985 -0.022667085 0.018870495 -0.016497505 -1317.6796 0 492600 -1317.6796 -1317.6796 5.3054557e-05 0.00039503276 0.00025355826 -0.00048942735 -1317.6796 0 492700 -1317.6796 -1317.6796 1.1960452e-06 1.23956e-06 9.1638686e-07 1.4321887e-06 -1317.6796 0 492735 -1317.6796 -1317.6796 1.8555667e-08 3.217393e-08 8.3225539e-08 -5.9732468e-08 -1317.6796 0 Loop time of 3.18935 on 1 procs for 918 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.63873533 -1317.67964667 -1317.67964667 Force two-norm initial, final = 8.85986 4.82746e-10 Force max component initial, final = 8.46701 1.14396e-10 Final line search alpha, max atom move = 1 1.14396e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3637 | 2.3637 | 2.3637 | 0.0 | 74.11 Neigh | 0.42247 | 0.42247 | 0.42247 | 0.0 | 13.25 Comm | 0.11545 | 0.11545 | 0.11545 | 0.0 | 3.62 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.04 Other | | 0.2863 | | | 8.98 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: 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 = 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 : 492735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492735 -1318.2812 -1318.2812 -3098.8369 831.21792 -661.33649 -9466.3921 -1318.2812 0 492800 -1318.3335 -1318.3335 -81.495726 386.56638 -317.44427 -313.60929 -1318.3335 0 492900 -1318.3352 -1318.3352 -30.559197 98.475678 -137.93824 -52.215025 -1318.3352 0 493000 -1318.3352 -1318.3352 -4.3417677 -1.7812697 -6.5502328 -4.6938007 -1318.3352 0 493100 -1318.3352 -1318.3352 -0.3944376 -1.5247317 -1.7211307 2.0625496 -1318.3352 0 493200 -1318.3352 -1318.3352 0.45896224 0.30683778 0.29185637 0.77819256 -1318.3352 0 493300 -1318.3352 -1318.3352 -0.08734684 -0.06835261 -0.06129182 -0.13239609 -1318.3352 0 493400 -1318.3352 -1318.3352 -0.007608611 -0.010915812 0.0050700488 -0.01698007 -1318.3352 0 493500 -1318.3352 -1318.3352 -0.0022278602 0.0070486388 -0.01906329 0.0053310706 -1318.3352 0 493600 -1318.3352 -1318.3352 -0.00021109322 0.00020265738 -0.00049209135 -0.00034384569 -1318.3352 0 493700 -1318.3352 -1318.3352 -0.00016077356 -0.00017504574 -0.0001933873 -0.00011388765 -1318.3352 0 493794 -1318.3352 -1318.3352 -3.9100643e-07 -1.1315156e-05 1.3099915e-05 -2.9577779e-06 -1318.3352 0 Loop time of 3.2036 on 1 procs for 1059 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.28120738 -1318.33521638 -1318.33521638 Force two-norm initial, final = 10.0604 1.8556e-08 Force max component initial, final = 9.6088 1.32922e-08 Final line search alpha, max atom move = 1 1.32922e-08 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2475 | 2.2475 | 2.2475 | 0.0 | 70.16 Neigh | 0.52918 | 0.52918 | 0.52918 | 0.0 | 16.52 Comm | 0.12856 | 0.12856 | 0.12856 | 0.0 | 4.01 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.04 Other | | 0.2968 | | | 9.26 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: 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 = 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 : 493794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493794 -1319.0019 -1319.0019 -3416.5188 811.3628 -714.65786 -10346.261 -1319.0019 0 493800 -1319.0461 -1319.0461 -63.633566 622.56999 -1099.6174 286.14672 -1319.0461 0 493900 -1319.0673 -1319.0673 -86.688641 -44.905629 -129.27279 -85.887508 -1319.0673 0 494000 -1319.0674 -1319.0674 2.8075369 -0.21541386 8.5154623 0.12256228 -1319.0674 0 494100 -1319.0674 -1319.0674 -12.078876 -7.0155015 -9.1304813 -20.090645 -1319.0674 0 494200 -1319.0674 -1319.0674 -0.046952509 0.069884414 -0.80391643 0.59317449 -1319.0674 0 494300 -1319.0674 -1319.0674 -0.021399554 0.47064549 -0.17982409 -0.35502006 -1319.0674 0 494400 -1319.0674 -1319.0674 -0.16823067 -0.25362182 -0.62760936 0.37653916 -1319.0674 0 494500 -1319.0674 -1319.0674 -0.43571946 -0.48647928 -0.42137742 -0.39930167 -1319.0674 0 494600 -1319.0674 -1319.0674 -0.0038099754 -0.0033387569 -0.0011237614 -0.006967408 -1319.0674 0 494700 -1319.0674 -1319.0674 0.0041640427 0.004897629 0.0032783914 0.0043161077 -1319.0674 0 494800 -1319.0674 -1319.0674 -0.00010931748 -0.00012931546 -8.5257722e-05 -0.00011337925 -1319.0674 0 494882 -1319.0674 -1319.0674 5.9098434e-07 4.8094406e-07 7.1119887e-07 5.8081008e-07 -1319.0674 0 Loop time of 2.30702 on 1 procs for 1088 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.00191158 -1319.06739764 -1319.06739764 Force two-norm initial, final = 10.9871 1.44554e-09 Force max component initial, final = 10.4976 7.21322e-10 Final line search alpha, max atom move = 1 7.21322e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6525 | 1.6525 | 1.6525 | 0.0 | 71.63 Neigh | 0.32001 | 0.32001 | 0.32001 | 0.0 | 13.87 Comm | 0.12369 | 0.12369 | 0.12369 | 0.0 | 5.36 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0017562 | 0.0017562 | 0.0017562 | 0.0 | 0.08 Other | | 0.2088 | | | 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: 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 = 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 : 494882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494882 -1319.7677 -1319.7677 -3491.587 757.96994 -691.17092 -10541.56 -1319.7677 0 494900 -1319.8277 -1319.8277 -78.799399 -181.00762 -175.06591 119.67533 -1319.8277 0 495000 -1319.8374 -1319.8374 -83.263116 -32.303288 -29.012112 -188.47395 -1319.8374 0 495100 -1319.8377 -1319.8377 -65.781843 -46.994824 -114.93476 -35.415945 -1319.8377 0 495200 -1319.8377 -1319.8377 -2.1001715 -9.1124071 1.6446922 1.1672004 -1319.8377 0 495300 -1319.8377 -1319.8377 -2.9186843 -6.0759823 -0.74891925 -1.9311512 -1319.8377 0 495400 -1319.8377 -1319.8377 -0.004916934 0.096478331 -0.028414845 -0.082814287 -1319.8377 0 495500 -1319.8377 -1319.8377 0.012255301 -0.016711968 0.02440759 0.029070281 -1319.8377 0 495600 -1319.8377 -1319.8377 4.4646714e-05 -0.00014583371 0.0010287078 -0.00074893396 -1319.8377 0 495700 -1319.8377 -1319.8377 8.7748813e-06 6.3588479e-06 7.4317633e-06 1.2534033e-05 -1319.8377 0 495800 -1319.8377 -1319.8377 -8.3815119e-08 -1.2797216e-07 -3.1863214e-07 1.9515894e-07 -1319.8377 0 495823 -1319.8377 -1319.8377 8.3184576e-08 5.1775812e-08 1.1626825e-07 8.1509668e-08 -1319.8377 0 Loop time of 2.31862 on 1 procs for 941 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.76771579 -1319.83767024 -1319.83767024 Force two-norm initial, final = 11.1999 2.10091e-10 Force max component initial, final = 10.691 1.17871e-10 Final line search alpha, max atom move = 1 1.17871e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.688 | 1.688 | 1.688 | 0.0 | 72.80 Neigh | 0.37344 | 0.37344 | 0.37344 | 0.0 | 16.11 Comm | 0.085413 | 0.085413 | 0.085413 | 0.0 | 3.68 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.05 Other | | 0.1704 | | | 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: 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 = 214 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 : 495823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495823 -1320.5156 -1320.5156 -3347.6461 620.52555 -701.2923 -9962.1715 -1320.5156 0 495900 -1320.5779 -1320.5779 -46.605897 -33.350564 -51.811537 -54.655589 -1320.5779 0 496000 -1320.5789 -1320.5789 -137.19406 -34.998423 -138.94731 -237.63645 -1320.5789 0 496100 -1320.579 -1320.579 -10.083393 -11.985673 5.5719913 -23.836498 -1320.579 0 496200 -1320.579 -1320.579 -2.0206047 0.69756381 -0.1712432 -6.5881347 -1320.579 0 496300 -1320.579 -1320.579 0.023436271 0.027474485 0.039192824 0.0036415037 -1320.579 0 496400 -1320.579 -1320.579 0.0069880602 0.012703615 0.0032889685 0.0049715976 -1320.579 0 496500 -1320.579 -1320.579 0.00044069126 -8.412966e-07 0.00046666677 0.00085624831 -1320.579 0 496567 -1320.579 -1320.579 -4.096261e-06 -0.00011686444 7.5297776e-05 2.9277876e-05 -1320.579 0 Loop time of 2.62876 on 1 procs for 744 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.51559359 -1320.57895381 -1320.57895381 Force two-norm initial, final = 10.5888 1.46306e-07 Force max component initial, final = 10.0989 1.18403e-07 Final line search alpha, max atom move = 1 1.18403e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9436 | 1.9436 | 1.9436 | 0.0 | 73.93 Neigh | 0.31656 | 0.31656 | 0.31656 | 0.0 | 12.04 Comm | 0.11971 | 0.11971 | 0.11971 | 0.0 | 4.55 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.03 Other | | 0.2478 | | | 9.43 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: 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 = 194 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 : 496567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496567 -1321.1477 -1321.1477 -2850.429 320.68861 -539.77622 -8332.1995 -1321.1477 0 496600 -1321.1859 -1321.1859 -521.80775 335.44665 -241.33725 -1659.5326 -1321.1859 0 496700 -1321.1907 -1321.1907 203.46986 139.32049 299.70964 171.37946 -1321.1907 0 496800 -1321.1909 -1321.1909 5.7017453 4.9639617 16.097772 -3.9564972 -1321.1909 0 496900 -1321.191 -1321.191 2.7520254 5.7353428 -4.0591059 6.5798393 -1321.191 0 497000 -1321.191 -1321.191 0.78009836 0.81183345 0.36207351 1.1663881 -1321.191 0 497100 -1321.191 -1321.191 -0.0085843605 -0.011633671 -0.026378299 0.012258889 -1321.191 0 497200 -1321.191 -1321.191 0.0036640358 0.050105466 0.014392882 -0.053506241 -1321.191 0 497300 -1321.191 -1321.191 -0.00011462225 3.3313345e-05 0.00024218609 -0.00061936617 -1321.191 0 497400 -1321.191 -1321.191 2.9370666e-07 2.2151686e-05 7.4853096e-06 -2.8755875e-05 -1321.191 0 497500 -1321.191 -1321.191 -2.4157747e-08 3.7171203e-07 -1.578668e-07 -2.8631847e-07 -1321.191 0 497515 -1321.191 -1321.191 5.85173e-08 -1.2388551e-08 8.356514e-08 1.0437531e-07 -1321.191 0 Loop time of 3.05889 on 1 procs for 948 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.14772855 -1321.19098639 -1321.19098639 Force two-norm initial, final = 8.8375 1.37711e-10 Force max component initial, final = 8.4431 1.05772e-10 Final line search alpha, max atom move = 1 1.05772e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3315 | 2.3315 | 2.3315 | 0.0 | 76.22 Neigh | 0.35153 | 0.35153 | 0.35153 | 0.0 | 11.49 Comm | 0.086907 | 0.086907 | 0.086907 | 0.0 | 2.84 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.04 Other | | 0.2875 | | | 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: 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 = 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 : 497515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497515 -1321.5417 -1321.5417 -1715.0654 63.477192 -217.24406 -4991.4292 -1321.5417 0 497600 -1321.557 -1321.557 25.036336 38.554811 15.425011 21.129186 -1321.557 0 497700 -1321.5572 -1321.5572 -11.299813 -2.1946312 -13.940545 -17.764262 -1321.5572 0 497800 -1321.5572 -1321.5572 -14.048522 -16.801845 -23.904672 -1.4390491 -1321.5572 0 497900 -1321.5572 -1321.5572 -0.65469677 2.6403215 0.27205037 -4.8764622 -1321.5572 0 498000 -1321.5572 -1321.5572 0.1261041 0.22111047 0.097587322 0.059614507 -1321.5572 0 498065 -1321.5572 -1321.5572 -0.044014133 -0.069489133 0.011200562 -0.073753829 -1321.5572 0 Loop time of 1.72395 on 1 procs for 550 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.54170844 -1321.55722167 -1321.55722167 Force two-norm initial, final = 5.29353 0.000120631 Force max component initial, final = 5.05619 7.47143e-05 Final line search alpha, max atom move = 1 7.47143e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1504 | 1.1504 | 1.1504 | 0.0 | 66.73 Neigh | 0.34992 | 0.34992 | 0.34992 | 0.0 | 20.30 Comm | 0.065721 | 0.065721 | 0.065721 | 0.0 | 3.81 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.05 Other | | 0.1569 | | | 9.10 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: 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 = 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 : 498065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498065 -1321.5931 -1321.5931 -163.96767 -232.81063 227.68087 -486.77325 -1321.5931 0 498100 -1321.5932 -1321.5932 -56.162085 -99.993451 -61.501926 -6.9908775 -1321.5932 0 498200 -1321.5932 -1321.5932 -4.6102942 0.39357657 -8.9050076 -5.3194517 -1321.5932 0 498300 -1321.5932 -1321.5932 0.21694461 0.04786317 -0.20042306 0.80339372 -1321.5932 0 498400 -1321.5932 -1321.5932 -0.059351464 -0.15123801 0.27670691 -0.30352329 -1321.5932 0 498500 -1321.5932 -1321.5932 0.27812418 0.1841682 0.37385781 0.27634654 -1321.5932 0 498600 -1321.5932 -1321.5932 0.059381725 -0.012589622 0.075798394 0.1149364 -1321.5932 0 498605 -1321.5932 -1321.5932 -0.011730594 -0.034644375 0.015824998 -0.016372404 -1321.5932 0 Loop time of 1.16527 on 1 procs for 540 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.59308721 -1321.59323701 -1321.59323701 Force two-norm initial, final = 0.613502 8.29451e-05 Force max component initial, final = 0.492995 3.5087e-05 Final line search alpha, max atom move = 1 3.5087e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94527 | 0.94527 | 0.94527 | 0.0 | 81.12 Neigh | 0.045161 | 0.045161 | 0.045161 | 0.0 | 3.88 Comm | 0.037041 | 0.037041 | 0.037041 | 0.0 | 3.18 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.06 Other | | 0.1369 | | | 11.75 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 = 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 : 498605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498605 -1321.2857 -1321.2857 1441.8904 -644.20445 666.8061 4303.0695 -1321.2857 0 498700 -1321.2963 -1321.2963 33.772741 159.20623 -60.413217 2.5252139 -1321.2963 0 498800 -1321.2964 -1321.2964 4.076798 7.1915367 6.6394749 -1.6006176 -1321.2964 0 498900 -1321.2964 -1321.2964 -5.7257579 -7.835065 0.79708487 -10.139293 -1321.2964 0 499000 -1321.2964 -1321.2964 -0.098494794 -0.17423087 0.21264165 -0.33389516 -1321.2964 0 499100 -1321.2964 -1321.2964 0.99805118 1.7844096 -1.0654689 2.2752129 -1321.2964 0 499200 -1321.2964 -1321.2964 -0.24282734 -0.30447881 -0.24452535 -0.17947785 -1321.2964 0 499300 -1321.2964 -1321.2964 -0.036691596 0.069091272 -0.10921894 -0.069947121 -1321.2964 0 499358 -1321.2964 -1321.2964 -0.0055898785 -0.0026250624 -0.0093990187 -0.0047455543 -1321.2964 0 Loop time of 2.02908 on 1 procs for 753 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 = -1321.28567786 -1321.29643653 -1321.29643653 Force two-norm initial, final = 4.65911 1.8397e-05 Force max component initial, final = 4.358 9.51993e-06 Final line search alpha, max atom move = 1 9.51993e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3993 | 1.3993 | 1.3993 | 0.0 | 68.96 Neigh | 0.31945 | 0.31945 | 0.31945 | 0.0 | 15.74 Comm | 0.09766 | 0.09766 | 0.09766 | 0.0 | 4.81 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.05 Other | | 0.2115 | | | 10.42 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: 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 = 178 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 : 499358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499358 -1320.7111 -1320.7111 2777.111 -967.32762 1018.9553 8279.7052 -1320.7111 0 499400 -1320.747 -1320.747 -377.05657 379.40155 -1297.9556 -212.6157 -1320.747 0 499500 -1320.7486 -1320.7486 -27.874178 7.5323117 -16.426344 -74.7285 -1320.7486 0 499600 -1320.7487 -1320.7487 18.007329 25.877583 13.392204 14.752201 -1320.7487 0 499700 -1320.7487 -1320.7487 -4.7084832 -7.7482136 3.7723474 -10.149583 -1320.7487 0 499800 -1320.7487 -1320.7487 -0.58513709 1.6326377 -2.2216757 -1.1663732 -1320.7487 0 499900 -1320.7487 -1320.7487 -0.67682616 -2.3286639 1.2816898 -0.98350436 -1320.7487 0 500000 -1320.7487 -1320.7487 -0.17313638 0.40212527 -0.80985582 -0.11167861 -1320.7487 0 500100 -1320.7487 -1320.7487 0.27757141 0.37747714 0.51444457 -0.059207485 -1320.7487 0 500200 -1320.7487 -1320.7487 -0.0067339998 0.086440589 -0.024462679 -0.082179909 -1320.7487 0 500300 -1320.7487 -1320.7487 -0.026199091 -0.048153167 -0.033511742 0.0030676349 -1320.7487 0 500400 -1320.7487 -1320.7487 0.010413144 0.040597303 0.010915978 -0.02027385 -1320.7487 0 500500 -1320.7487 -1320.7487 -2.3418153e-05 -2.3231073e-05 -2.3384567e-05 -2.3638819e-05 -1320.7487 0 500600 -1320.7487 -1320.7487 -4.7265176e-08 -5.2355984e-08 -2.1349236e-08 -6.8090309e-08 -1320.7487 0 500610 -1320.7487 -1320.7487 -6.3204047e-08 -1.0648843e-07 -3.8213347e-08 -4.4910361e-08 -1320.7487 0 Loop time of 4.02327 on 1 procs for 1252 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.71112632 -1320.7486896 -1320.7486896 Force two-norm initial, final = 8.89225 1.5462e-10 Force max component initial, final = 8.38666 1.07911e-10 Final line search alpha, max atom move = 1 1.07911e-10 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1238 | 3.1238 | 3.1238 | 0.0 | 77.64 Neigh | 0.39339 | 0.39339 | 0.39339 | 0.0 | 9.78 Comm | 0.13157 | 0.13157 | 0.13157 | 0.0 | 3.27 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.01 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.04 Other | | 0.3725 | | | 9.26 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: 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 = 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 : 500610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500610 -1320.0045 -1320.0045 3673.0675 -1021.5049 1226.3709 10814.337 -1320.0045 0 500700 -1320.0635 -1320.0635 -414.69851 -1046.4121 -381.29817 183.61473 -1320.0635 0 500800 -1320.0649 -1320.0649 35.452568 32.478653 67.104326 6.7747247 -1320.0649 0 500900 -1320.0649 -1320.0649 -1.852483 -2.1931643 -2.7309468 -0.63333796 -1320.0649 0 501000 -1320.0649 -1320.0649 1.2471786 1.2431259 1.2915984 1.2068113 -1320.0649 0 501100 -1320.0649 -1320.0649 -1.0514866 -0.20621226 -4.5057043 1.5574567 -1320.0649 0 501200 -1320.0649 -1320.0649 -0.048372221 0.019191614 -0.063922669 -0.10038561 -1320.0649 0 501300 -1320.0649 -1320.0649 -0.0030162798 0.00087451021 -0.0046133411 -0.0053100086 -1320.0649 0 501400 -1320.0649 -1320.0649 -2.1422382e-06 1.6799771e-06 2.80721e-06 -1.0913902e-05 -1320.0649 0 501457 -1320.0649 -1320.0649 2.2848503e-07 2.1374943e-07 2.5039959e-07 2.2130607e-07 -1320.0649 0 Loop time of 2.38771 on 1 procs for 847 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 = -1320.00454596 -1320.064941 -1320.064941 Force two-norm initial, final = 11.5627 4.1666e-10 Force max component initial, final = 10.9572 2.53783e-10 Final line search alpha, max atom move = 1 2.53783e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6599 | 1.6599 | 1.6599 | 0.0 | 69.52 Neigh | 0.32193 | 0.32193 | 0.32193 | 0.0 | 13.48 Comm | 0.13085 | 0.13085 | 0.13085 | 0.0 | 5.48 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.05 Other | | 0.2737 | | | 11.46 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: 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 = 202 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 : 501457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501457 -1319.2773 -1319.2773 3863.139 -1222.5254 1215.8933 11596.049 -1319.2773 0 501500 -1319.3417 -1319.3417 -91.311406 -286.31514 -44.679609 57.060535 -1319.3417 0 501600 -1319.3453 -1319.3453 -37.031475 -74.375699 -45.515884 8.7971563 -1319.3453 0 501700 -1319.3454 -1319.3454 2.1472856 16.903421 -2.1593403 -8.3022242 -1319.3454 0 501800 -1319.3454 -1319.3454 0.38236466 -5.1063995 9.1880724 -2.9345789 -1319.3454 0 501900 -1319.3454 -1319.3454 1.1513093 1.9594734 0.2251771 1.2692775 -1319.3454 0 501987 -1319.3454 -1319.3454 -0.038607916 -0.046565474 -0.041257048 -0.028001226 -1319.3454 0 Loop time of 1.7959 on 1 procs for 530 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.27733048 -1319.34538409 -1319.34538409 Force two-norm initial, final = 12.3982 9.50161e-05 Force max component initial, final = 11.7537 4.72238e-05 Final line search alpha, max atom move = 1 4.72238e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 59.80 Neigh | 0.50653 | 0.50653 | 0.50653 | 0.0 | 28.21 Comm | 0.070322 | 0.070322 | 0.070322 | 0.0 | 3.92 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.03 Other | | 0.1443 | | | 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: 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 = 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 : 501987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501987 -1318.5956 -1318.5956 3762.1367 -1168.8249 1130.3589 11324.876 -1318.5956 0 502000 -1318.6471 -1318.6471 613.34322 913.54752 449.4288 477.05335 -1318.6471 0 502100 -1318.6589 -1318.6589 45.973557 62.947508 -18.172643 93.145807 -1318.6589 0 502200 -1318.6592 -1318.6592 -8.7741643 -16.641283 6.193255 -15.874465 -1318.6592 0 502300 -1318.6592 -1318.6592 6.6000027 -0.36670035 11.207962 8.9587463 -1318.6592 0 502400 -1318.6592 -1318.6592 -2.4166214 -7.3019422 5.885065 -5.832987 -1318.6592 0 502500 -1318.6592 -1318.6592 0.10435553 -0.086517579 0.15926033 0.24032383 -1318.6592 0 502584 -1318.6592 -1318.6592 0.021372801 0.037131143 0.022409553 0.0045777068 -1318.6592 0 Loop time of 2.31744 on 1 procs for 597 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 = -1318.59559996 -1318.6592463 -1318.6592463 Force two-norm initial, final = 12.0884 0.000112423 Force max component initial, final = 11.4835 3.76704e-05 Final line search alpha, max atom move = 1 3.76704e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4742 | 1.4742 | 1.4742 | 0.0 | 63.61 Neigh | 0.53874 | 0.53874 | 0.53874 | 0.0 | 23.25 Comm | 0.11382 | 0.11382 | 0.11382 | 0.0 | 4.91 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.03 Other | | 0.1898 | | | 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: 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 = 245 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 : 502584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502584 -1317.9953 -1317.9953 3354.3213 -1110.7272 989.74435 10183.947 -1317.9953 0 502600 -1318.0397 -1318.0397 1821.2066 3295.814 -772.1008 2939.9066 -1318.0397 0 502700 -1318.0465 -1318.0465 -50.772345 -34.035218 -53.769398 -64.51242 -1318.0465 0 502800 -1318.0468 -1318.0468 -27.838404 25.043 -62.79044 -45.767773 -1318.0468 0 502900 -1318.0468 -1318.0468 0.30407356 -0.65129744 -1.2287185 2.7922366 -1318.0468 0 503000 -1318.0468 -1318.0468 4.1713236 7.3582184 0.64823445 4.5075181 -1318.0468 0 503100 -1318.0468 -1318.0468 0.73933514 2.4581018 0.56486891 -0.80496524 -1318.0468 0 503200 -1318.0468 -1318.0468 -0.33370606 -0.35922208 -0.080217741 -0.56167837 -1318.0468 0 503300 -1318.0468 -1318.0468 0.42556939 0.69086348 0.28274688 0.3030978 -1318.0468 0 503400 -1318.0468 -1318.0468 -0.14043956 -0.41198644 -0.26814993 0.2588177 -1318.0468 0 Loop time of 2.84894 on 1 procs for 816 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.99528043 -1318.0468108 -1318.0468108 Force two-norm initial, final = 10.8732 0.000571689 Force max component initial, final = 10.3308 0.000418117 Final line search alpha, max atom move = 1 0.000418117 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.106 | 2.106 | 2.106 | 0.0 | 73.92 Neigh | 0.42087 | 0.42087 | 0.42087 | 0.0 | 14.77 Comm | 0.076837 | 0.076837 | 0.076837 | 0.0 | 2.70 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.04 Other | | 0.244 | | | 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 503400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503400 -1317.4897 -1317.4897 2856.1149 -957.74089 816.86052 8709.225 -1317.4897 0 503500 -1317.5272 -1317.5272 -147.58489 -246.32017 -321.51043 125.07592 -1317.5272 0 503600 -1317.5274 -1317.5274 -2.8542642 -1.2470239 -2.0133841 -5.3023847 -1317.5274 0 503700 -1317.5274 -1317.5274 -1.6200166 -1.2939473 -0.026932585 -3.53917 -1317.5274 0 503800 -1317.5274 -1317.5274 0.31193211 -0.054190606 -0.098402477 1.0883894 -1317.5274 0 503900 -1317.5274 -1317.5274 -0.0016061243 -0.061033638 0.0273354 0.028879866 -1317.5274 0 504000 -1317.5274 -1317.5274 -0.014301527 -0.0013120487 -0.030865046 -0.010727486 -1317.5274 0 504042 -1317.5274 -1317.5274 -2.0270064e-05 0.0012801115 -0.0014513315 0.00011040977 -1317.5274 0 Loop time of 2.24078 on 1 procs for 642 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.48970709 -1317.52743866 -1317.52743866 Force two-norm initial, final = 9.2921 2.69713e-06 Force max component initial, final = 8.83816 1.47325e-06 Final line search alpha, max atom move = 1 1.47325e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7317 | 1.7317 | 1.7317 | 0.0 | 77.28 Neigh | 0.25155 | 0.25155 | 0.25155 | 0.0 | 11.23 Comm | 0.069863 | 0.069863 | 0.069863 | 0.0 | 3.12 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.04 Other | | 0.1866 | | | 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: 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 = 142 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 : 504042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504042 -1317.0853 -1317.0853 2292.2113 -788.19009 650.97475 7013.8493 -1317.0853 0 504100 -1317.109 -1317.109 12.737279 13.42286 33.588147 -8.7991702 -1317.109 0 504200 -1317.11 -1317.11 2.4902104 15.414815 27.957696 -35.901879 -1317.11 0 504300 -1317.11 -1317.11 0.24888763 -6.1229552 3.2775638 3.5920543 -1317.11 0 504400 -1317.11 -1317.11 -3.1069671 -5.182076 -2.4418116 -1.6970136 -1317.11 0 504500 -1317.11 -1317.11 0.054212922 2.2909038 -1.227488 -0.90077697 -1317.11 0 504600 -1317.11 -1317.11 0.020018104 0.15557524 -0.11628552 0.020764592 -1317.11 0 504673 -1317.11 -1317.11 0.019595911 0.062673584 -0.14084324 0.13695739 -1317.11 0 Loop time of 2.34491 on 1 procs for 631 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.08528737 -1317.10998546 -1317.10998546 Force two-norm initial, final = 7.48265 0.0002215 Force max component initial, final = 7.12004 0.000143011 Final line search alpha, max atom move = 1 0.000143011 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6695 | 1.6695 | 1.6695 | 0.0 | 71.20 Neigh | 0.32649 | 0.32649 | 0.32649 | 0.0 | 13.92 Comm | 0.14809 | 0.14809 | 0.14809 | 0.0 | 6.32 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.04 Other | | 0.1998 | | | 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: 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 = 159 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 : 504673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504673 -1316.7828 -1316.7828 1744.6397 -615.81504 490.82007 5358.914 -1316.7828 0 504700 -1316.7956 -1316.7956 -94.971251 541.22755 -362.82755 -463.31376 -1316.7956 0 504800 -1316.7969 -1316.7969 -8.0191031 15.564689 3.8545111 -43.476509 -1316.7969 0 504900 -1316.7969 -1316.7969 8.6017006 1.8772507 5.8393398 18.088511 -1316.7969 0 505000 -1316.7969 -1316.7969 -0.5708719 -2.2287477 0.18576837 0.33036362 -1316.7969 0 505100 -1316.7969 -1316.7969 0.44678028 1.0859386 -0.025544522 0.27994671 -1316.7969 0 505198 -1316.7969 -1316.7969 0.02148524 -0.0004582635 0.099217827 -0.034303842 -1316.7969 0 Loop time of 2.00581 on 1 procs for 525 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.78276951 -1316.79693845 -1316.79693845 Force two-norm initial, final = 5.70877 0.000137946 Force max component initial, final = 5.44153 0.000100767 Final line search alpha, max atom move = 1 0.000100767 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4742 | 1.4742 | 1.4742 | 0.0 | 73.49 Neigh | 0.33369 | 0.33369 | 0.33369 | 0.0 | 16.64 Comm | 0.087254 | 0.087254 | 0.087254 | 0.0 | 4.35 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.03 Other | | 0.1099 | | | 5.48 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: 59688 ave 59688 max 59688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59688 Ave neighs/atom = 514.552 Neighbor list builds = 160 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 : 505198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505198 -1316.5825 -1316.5825 1124.7788 -461.71046 326.1264 3509.9203 -1316.5825 0 505200 -1316.5829 -1316.5829 104.01498 501.33119 369.48296 -558.76921 -1316.5829 0 505300 -1316.5887 -1316.5887 -22.225737 -45.89445 87.467115 -108.24988 -1316.5887 0 505400 -1316.5887 -1316.5887 5.5780927 10.288677 -3.528956 9.9745571 -1316.5887 0 505500 -1316.5888 -1316.5888 -2.8017129 1.2700456 -7.900434 -1.7747503 -1316.5888 0 505600 -1316.5888 -1316.5888 0.087605592 0.31709566 0.028720541 -0.082999427 -1316.5888 0 505700 -1316.5888 -1316.5888 0.073088582 -0.099103045 0.25842454 0.059944252 -1316.5888 0 505800 -1316.5888 -1316.5888 -0.14781336 0.097070133 -0.27684728 -0.26366295 -1316.5888 0 505900 -1316.5888 -1316.5888 -0.15917248 -0.14119524 -0.234418 -0.10190421 -1316.5888 0 506000 -1316.5888 -1316.5888 -0.0026547054 0.0014439115 -0.003117561 -0.0062904669 -1316.5888 0 506043 -1316.5888 -1316.5888 4.6204743e-05 -0.00036009518 0.00013297101 0.00036573839 -1316.5888 0 Loop time of 2.14033 on 1 procs for 845 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.58248526 -1316.58875195 -1316.58875195 Force two-norm initial, final = 3.74865 1.29653e-06 Force max component initial, final = 3.56479 3.71454e-07 Final line search alpha, max atom move = 1 3.71454e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5427 | 1.5427 | 1.5427 | 0.0 | 72.08 Neigh | 0.32079 | 0.32079 | 0.32079 | 0.0 | 14.99 Comm | 0.080352 | 0.080352 | 0.080352 | 0.0 | 3.75 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.05 Other | | 0.1951 | | | 9.11 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: 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 = 146 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 : 506043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506043 -1316.4827 -1316.4827 580.99432 -163.6341 157.35602 1749.261 -1316.4827 0 506100 -1316.4843 -1316.4843 -22.181322 -50.696814 -16.450545 0.60339257 -1316.4843 0 506200 -1316.4843 -1316.4843 -2.6090018 -1.1391228 -4.1203135 -2.5675691 -1316.4843 0 506300 -1316.4843 -1316.4843 0.94241744 -2.7555941 5.336672 0.24617443 -1316.4843 0 506400 -1316.4843 -1316.4843 1.2016081 -0.26340548 5.2652997 -1.39707 -1316.4843 0 506500 -1316.4843 -1316.4843 -0.023969359 -0.17472955 -0.33677801 0.43959948 -1316.4843 0 506600 -1316.4843 -1316.4843 0.0012372141 -0.0029274545 0.0022154134 0.0044236833 -1316.4843 0 506603 -1316.4843 -1316.4843 -4.0309853e-05 4.426671e-05 -0.0002552477 9.005143e-05 -1316.4843 0 Loop time of 1.81797 on 1 procs for 560 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.48273556 -1316.4843267 -1316.4843267 Force two-norm initial, final = 1.8608 5.17062e-07 Force max component initial, final = 1.77686 2.59292e-07 Final line search alpha, max atom move = 1 2.59292e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3069 | 1.3069 | 1.3069 | 0.0 | 71.89 Neigh | 0.23465 | 0.23465 | 0.23465 | 0.0 | 12.91 Comm | 0.09241 | 0.09241 | 0.09241 | 0.0 | 5.08 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.04 Other | | 0.1831 | | | 10.07 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: 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 = 97 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 : 506603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506603 -1316.4831 -1316.4831 -1.4099432 -16.922168 15.840836 -3.1484971 -1316.4831 0 506700 -1316.4831 -1316.4831 0.048448508 0.044409528 0.013081892 0.087854104 -1316.4831 0 506800 -1316.4831 -1316.4831 -0.018690643 -0.01739536 -0.02890364 -0.0097729302 -1316.4831 0 506900 -1316.4831 -1316.4831 -0.00054279947 -0.00084578729 0.00098266562 -0.0017652767 -1316.4831 0 507000 -1316.4831 -1316.4831 -6.7202896e-06 -1.4460058e-07 -1.0046472e-05 -9.9697957e-06 -1316.4831 0 507068 -1316.4831 -1316.4831 -1.026155e-07 1.5304095e-07 -2.2297333e-07 -2.3791413e-07 -1316.4831 0 Loop time of 1.47201 on 1 procs for 465 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 = -1316.48310786 -1316.48310823 -1316.48310823 Force two-norm initial, final = 0.0253426 4.75735e-10 Force max component initial, final = 0.0171904 2.41685e-10 Final line search alpha, max atom move = 1 2.41685e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2805 | 1.2805 | 1.2805 | 0.0 | 86.99 Neigh | 0.002703 | 0.002703 | 0.002703 | 0.0 | 0.18 Comm | 0.056967 | 0.056967 | 0.056967 | 0.0 | 3.87 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.04 Other | | 0.1311 | | | 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: 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 = 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 : 507068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507068 -1316.5838 -1316.5838 -506.61593 242.66145 -143.20261 -1619.3066 -1316.5838 0 507100 -1316.5851 -1316.5851 48.749391 -43.011777 50.578548 138.6814 -1316.5851 0 507200 -1316.5852 -1316.5852 -4.3046313 4.906037 6.3942239 -24.214155 -1316.5852 0 507300 -1316.5852 -1316.5852 -0.098546961 -0.57522429 -0.1406101 0.42019351 -1316.5852 0 507400 -1316.5852 -1316.5852 0.050196965 1.2920164 0.57249285 -1.7139184 -1316.5852 0 507500 -1316.5852 -1316.5852 0.0057545679 0.015137804 0.005898816 -0.003772916 -1316.5852 0 507600 -1316.5852 -1316.5852 6.1664234e-06 -0.0013039607 0.00039551208 0.00092694789 -1316.5852 0 507700 -1316.5852 -1316.5852 -0.00018749449 -0.00013325082 -0.00025531696 -0.00017391568 -1316.5852 0 507780 -1316.5852 -1316.5852 6.9769261e-07 -7.0257177e-06 -7.8736846e-06 1.699248e-05 -1316.5852 0 Loop time of 2.58035 on 1 procs for 712 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.58376315 -1316.58519081 -1316.58519081 Force two-norm initial, final = 1.73405 2.46207e-08 Force max component initial, final = 1.64497 1.72619e-08 Final line search alpha, max atom move = 1 1.72619e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8462 | 1.8462 | 1.8462 | 0.0 | 71.55 Neigh | 0.28588 | 0.28588 | 0.28588 | 0.0 | 11.08 Comm | 0.19484 | 0.19484 | 0.19484 | 0.0 | 7.55 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.04 Other | | 0.2523 | | | 9.78 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: 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 = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507780 -1316.7851 -1316.7851 -1070.8902 398.21523 -321.86631 -3289.0195 -1316.7851 0 507800 -1316.79 -1316.79 -72.699557 226.75976 -506.4374 61.578972 -1316.79 0 507900 -1316.7908 -1316.7908 -35.963756 93.072842 -68.944264 -132.01985 -1316.7908 0 508000 -1316.7909 -1316.7909 0.41910834 2.2750434 -11.302183 10.284465 -1316.7909 0 508100 -1316.7909 -1316.7909 -0.94603416 -0.64988057 -0.80152453 -1.3866974 -1316.7909 0 508200 -1316.7909 -1316.7909 1.5191741 1.0319247 0.56928901 2.9563087 -1316.7909 0 508292 -1316.7909 -1316.7909 -0.095220356 -0.27900832 0.27678141 -0.28343416 -1316.7909 0 Loop time of 2.21934 on 1 procs for 512 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.78507721 -1316.79093539 -1316.79093539 Force two-norm initial, final = 3.50819 0.000628922 Force max component initial, final = 3.34093 0.000287908 Final line search alpha, max atom move = 1 0.000287908 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4861 | 1.4861 | 1.4861 | 0.0 | 66.96 Neigh | 0.47492 | 0.47492 | 0.47492 | 0.0 | 21.40 Comm | 0.075059 | 0.075059 | 0.075059 | 0.0 | 3.38 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.03 Other | | 0.1825 | | | 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: 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 = 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 : 508292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508292 -1317.0879 -1317.0879 -1556.3429 555.89736 -427.85018 -4797.076 -1317.0879 0 508300 -1317.0967 -1317.0967 -291.02554 -449.62033 -3.3439798 -420.11231 -1317.0967 0 508400 -1317.1007 -1317.1007 -54.478492 -63.30098 -70.357478 -29.777019 -1317.1007 0 508500 -1317.1009 -1317.1009 -3.2163012 -22.927237 7.0238714 6.2544625 -1317.1009 0 508600 -1317.1009 -1317.1009 -1.0515417 -7.2598364 0.6142604 3.4909508 -1317.1009 0 508700 -1317.1009 -1317.1009 0.086302615 -0.086906008 -0.022758808 0.36857266 -1317.1009 0 508800 -1317.1009 -1317.1009 0.009363483 0.0057393625 -0.0045209361 0.026872023 -1317.1009 0 508900 -1317.1009 -1317.1009 -0.0018959649 -0.0095244274 -0.00010279937 0.0039393322 -1317.1009 0 509000 -1317.1009 -1317.1009 7.8831043e-07 5.6227578e-05 -5.8325804e-05 4.463158e-06 -1317.1009 0 509100 -1317.1009 -1317.1009 9.9924112e-07 2.3672129e-07 -1.271995e-06 4.032997e-06 -1317.1009 0 509153 -1317.1009 -1317.1009 -3.2483138e-09 -1.0369911e-08 -3.5160397e-09 4.1410093e-09 -1317.1009 0 Loop time of 2.0966 on 1 procs for 861 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.08786372 -1317.10089171 -1317.10089171 Force two-norm initial, final = 5.1155 3.6427e-11 Force max component initial, final = 4.8721 1.05296e-11 Final line search alpha, max atom move = 1 1.05296e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5485 | 1.5485 | 1.5485 | 0.0 | 73.86 Neigh | 0.25291 | 0.25291 | 0.25291 | 0.0 | 12.06 Comm | 0.081305 | 0.081305 | 0.081305 | 0.0 | 3.88 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.06 Other | | 0.2124 | | | 10.13 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509153 -1317.4926 -1317.4926 -2053.0938 685.17253 -571.51912 -6272.9348 -1317.4926 0 509200 -1317.5143 -1317.5143 -87.493244 -612.15939 159.5862 190.09347 -1317.5143 0 509300 -1317.5153 -1317.5153 -77.730803 -82.54863 -171.22729 20.583517 -1317.5153 0 509400 -1317.5153 -1317.5153 -2.8921971 -9.2086739 2.095693 -1.5636106 -1317.5153 0 509500 -1317.5153 -1317.5153 0.27075 1.6575872 -0.48657416 -0.35876308 -1317.5153 0 509600 -1317.5153 -1317.5153 0.08696666 -0.053477378 -0.66821356 0.98259092 -1317.5153 0 509700 -1317.5153 -1317.5153 -0.074670148 0.16666381 -0.35804342 -0.032630834 -1317.5153 0 509800 -1317.5153 -1317.5153 0.014177303 0.020833212 0.043341344 -0.021642647 -1317.5153 0 509900 -1317.5153 -1317.5153 -0.00065611905 7.3440851e-05 0.0086092087 -0.010651007 -1317.5153 0 509993 -1317.5153 -1317.5153 7.7814328e-05 -0.00015350314 -0.00030560441 0.00069255053 -1317.5153 0 Loop time of 2.62323 on 1 procs for 840 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.4926497 -1317.51526772 -1317.51526772 Force two-norm initial, final = 6.6871 7.85472e-07 Force max component initial, final = 6.3697 7.03239e-07 Final line search alpha, max atom move = 1 7.03239e-07 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9445 | 1.9445 | 1.9445 | 0.0 | 74.13 Neigh | 0.25667 | 0.25667 | 0.25667 | 0.0 | 9.78 Comm | 0.10287 | 0.10287 | 0.10287 | 0.0 | 3.92 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.04 Other | | 0.3179 | | | 12.12 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: 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 = 120 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509993 -1317.998 -1317.998 -2485.5211 854.98335 -693.18742 -7618.3591 -1317.998 0 510000 -1318.0212 -1318.0212 361.436 427.97107 402.01932 254.31762 -1318.0212 0 510100 -1318.0319 -1318.0319 -101.6783 -59.903479 -395.01244 149.88101 -1318.0319 0 510200 -1318.0321 -1318.0321 -3.308364 -4.3152918 -4.2189584 -1.3908418 -1318.0321 0 510300 -1318.0321 -1318.0321 -0.37732598 0.24668675 -1.0480538 -0.33061091 -1318.0321 0 510400 -1318.0321 -1318.0321 1.809664 2.2981096 0.95018181 2.1807007 -1318.0321 0 510500 -1318.0321 -1318.0321 1.6305337 2.9879151 -0.32542 2.2291059 -1318.0321 0 510600 -1318.0321 -1318.0321 0.0010717621 0.18636251 -0.15970934 -0.023437884 -1318.0321 0 510700 -1318.0321 -1318.0321 -0.041957956 0.11349252 -0.12582529 -0.11354109 -1318.0321 0 510774 -1318.0321 -1318.0321 0.036926757 0.057178024 0.078573584 -0.024971337 -1318.0321 0 Loop time of 2.07019 on 1 procs for 781 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.99796973 -1318.03207713 -1318.03207713 Force two-norm initial, final = 8.12589 0.00010208 Force max component initial, final = 7.73377 7.97408e-05 Final line search alpha, max atom move = 1 7.97408e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4733 | 1.4733 | 1.4733 | 0.0 | 71.17 Neigh | 0.31032 | 0.31032 | 0.31032 | 0.0 | 14.99 Comm | 0.11702 | 0.11702 | 0.11702 | 0.0 | 5.65 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.05 Other | | 0.1682 | | | 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: 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 = 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 : 510774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510774 -1318.5961 -1318.5961 -2858.1928 945.2344 -796.07404 -8723.7386 -1318.5961 0 510800 -1318.6365 -1318.6365 567.60376 -41.191764 -186.37759 1930.3806 -1318.6365 0 510900 -1318.642 -1318.642 -13.173681 104.01918 -212.5415 69.001283 -1318.642 0 511000 -1318.6421 -1318.6421 -1.0439296 -10.493323 -12.44148 19.803014 -1318.6421 0 511100 -1318.6421 -1318.6421 16.497721 17.260229 7.1875052 25.04543 -1318.6421 0 511200 -1318.6421 -1318.6421 -0.9263738 0.17746651 -1.281888 -1.6746999 -1318.6421 0 511300 -1318.6421 -1318.6421 -0.016148397 -0.011807186 -0.023147967 -0.013490038 -1318.6421 0 511400 -1318.6421 -1318.6421 0.0011949338 0.00026855696 0.0013662306 0.0019500139 -1318.6421 0 511500 -1318.6421 -1318.6421 2.7711433e-07 -0.00031306006 0.0001728314 0.00014106 -1318.6421 0 511593 -1318.6421 -1318.6421 8.1529928e-08 -1.610876e-07 1.0197489e-07 3.037025e-07 -1318.6421 0 Loop time of 2.34556 on 1 procs for 819 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.59609894 -1318.64211543 -1318.64211543 Force two-norm initial, final = 9.30797 4.13559e-10 Force max component initial, final = 8.85298 3.08211e-10 Final line search alpha, max atom move = 1 3.08211e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6311 | 1.6311 | 1.6311 | 0.0 | 69.54 Neigh | 0.36383 | 0.36383 | 0.36383 | 0.0 | 15.51 Comm | 0.13471 | 0.13471 | 0.13471 | 0.0 | 5.74 Output | 0.015834 | 0.015834 | 0.015834 | 0.0 | 0.68 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.04 Other | | 0.1991 | | | 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: 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 = 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 : 511593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511593 -1319.2698 -1319.2698 -3170.4315 990.74973 -869.11 -9632.9344 -1319.2698 0 511600 -1319.3081 -1319.3081 357.99002 344.31149 567.88943 161.76914 -1319.3081 0 511700 -1319.3261 -1319.3261 22.778858 22.672819 25.846993 19.816763 -1319.3261 0 511800 -1319.3262 -1319.3262 30.255555 6.4161921 37.96705 46.383424 -1319.3262 0 511900 -1319.3262 -1319.3262 -4.6404541 2.0593465 -9.0378467 -6.9428622 -1319.3262 0 512000 -1319.3262 -1319.3262 1.1731198 2.4215235 1.3111995 -0.21336352 -1319.3262 0 512100 -1319.3262 -1319.3262 0.34099555 0.6898017 0.24210758 0.091077369 -1319.3262 0 512200 -1319.3262 -1319.3262 0.12725393 0.14364786 0.094176153 0.14393778 -1319.3262 0 512300 -1319.3262 -1319.3262 0.0083025602 -0.082730464 -0.059279679 0.16691782 -1319.3262 0 512391 -1319.3262 -1319.3262 -0.012353689 -0.024835832 -0.019023089 0.0067978547 -1319.3262 0 Loop time of 2.77247 on 1 procs for 798 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 = -1319.26976268 -1319.32618673 -1319.32618673 Force two-norm initial, final = 10.2684 3.27003e-05 Force max component initial, final = 9.77198 2.51816e-05 Final line search alpha, max atom move = 1 2.51816e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9176 | 1.9176 | 1.9176 | 0.0 | 69.16 Neigh | 0.51056 | 0.51056 | 0.51056 | 0.0 | 18.42 Comm | 0.089531 | 0.089531 | 0.089531 | 0.0 | 3.23 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.04 Other | | 0.2536 | | | 9.15 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: 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 = 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 : 512391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512391 -1319.9845 -1319.9845 -3327.9822 954.30042 -1031.5082 -9906.7387 -1319.9845 0 512400 -1320.0337 -1320.0337 1425.5602 3907.5876 1725.8532 -1356.7602 -1320.0337 0 512500 -1320.0453 -1320.0453 -153.87552 -272.7256 -256.24143 67.340479 -1320.0453 0 512600 -1320.0454 -1320.0454 1.5327871 3.2077427 11.978812 -10.588194 -1320.0454 0 512700 -1320.0454 -1320.0454 -3.4039238 -4.536704 -2.5857365 -3.0893309 -1320.0454 0 512800 -1320.0454 -1320.0454 1.0320134 0.89519028 1.3884522 0.81239776 -1320.0454 0 512900 -1320.0454 -1320.0454 -0.0068555099 -0.11180354 -0.037899777 0.12913679 -1320.0454 0 513000 -1320.0454 -1320.0454 0.002759505 0.01433295 0.0013458796 -0.0074003143 -1320.0454 0 513100 -1320.0454 -1320.0454 5.5399838e-06 0.00012128332 0.0001300411 -0.00023470446 -1320.0454 0 513197 -1320.0454 -1320.0454 1.0229148e-07 1.7248303e-07 1.2844335e-07 5.948058e-09 -1320.0454 0 Loop time of 1.60025 on 1 procs for 806 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 = -1319.98445563 -1320.04540343 -1320.04540343 Force two-norm initial, final = 10.5728 2.20028e-10 Force max component initial, final = 10.0457 1.74807e-10 Final line search alpha, max atom move = 1 1.74807e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1763 | 1.1763 | 1.1763 | 0.0 | 73.51 Neigh | 0.19108 | 0.19108 | 0.19108 | 0.0 | 11.94 Comm | 0.082034 | 0.082034 | 0.082034 | 0.0 | 5.13 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.06 Other | | 0.1497 | | | 9.35 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: 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 = 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 : 513197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513197 -1320.6771 -1320.6771 -3157.302 899.53158 -1071.3273 -9300.1102 -1320.6771 0 513200 -1320.6852 -1320.6852 1084.9357 -6915.0644 -116.79757 10286.669 -1320.6852 0 513300 -1320.7309 -1320.7309 -113.67811 -226.42517 -101.11922 -13.489961 -1320.7309 0 513400 -1320.7317 -1320.7317 -16.853654 -20.924206 -28.891848 -0.74490752 -1320.7317 0 513500 -1320.7318 -1320.7318 0.39028671 -9.5925803 9.7296475 1.033793 -1320.7318 0 513600 -1320.7318 -1320.7318 1.2704687 1.3438493 1.117547 1.3500099 -1320.7318 0 513700 -1320.7318 -1320.7318 -1.3688103 -1.4467171 -0.40716008 -2.2525538 -1320.7318 0 513800 -1320.7318 -1320.7318 -0.52283217 -1.2252467 -0.2895113 -0.053738558 -1320.7318 0 513900 -1320.7318 -1320.7318 -0.14373695 0.23441198 -0.62549469 -0.040128142 -1320.7318 0 514000 -1320.7318 -1320.7318 -0.079269462 -0.12746901 -0.048685296 -0.061654083 -1320.7318 0 514100 -1320.7318 -1320.7318 -0.25293134 -0.183235 -0.26576926 -0.30978975 -1320.7318 0 514108 -1320.7318 -1320.7318 -0.29888089 -0.24217613 -0.28930856 -0.36515798 -1320.7318 0 Loop time of 2.64737 on 1 procs for 911 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.67714228 -1320.73175543 -1320.73175543 Force two-norm initial, final = 9.94437 0.000567277 Force max component initial, final = 9.42663 0.000370151 Final line search alpha, max atom move = 1 0.000370151 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9864 | 1.9864 | 1.9864 | 0.0 | 75.03 Neigh | 0.23861 | 0.23861 | 0.23861 | 0.0 | 9.01 Comm | 0.15184 | 0.15184 | 0.15184 | 0.0 | 5.74 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0013695 | 0.0013695 | 0.0013695 | 0.0 | 0.05 Other | | 0.2689 | | | 10.16 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: 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 = 175 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 : 514108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514108 -1321.25 -1321.25 -2566.6678 767.08205 -916.39945 -7550.6859 -1321.25 0 514200 -1321.2853 -1321.2853 20.566874 -47.29172 30.922527 78.069815 -1321.2853 0 514300 -1321.2855 -1321.2855 -2.9793187 23.805976 2.5702352 -35.314167 -1321.2855 0 514400 -1321.2856 -1321.2856 2.6915909 -8.9248011 13.493227 3.5063465 -1321.2856 0 514500 -1321.2856 -1321.2856 -1.3613743 -1.9390442 -0.030388233 -2.1146905 -1321.2856 0 514566 -1321.2856 -1321.2856 -0.5551006 -0.25092048 -0.47054567 -0.94383564 -1321.2856 0 Loop time of 1.79369 on 1 procs for 458 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.24996302 -1321.28556527 -1321.28556527 Force two-norm initial, final = 8.08259 0.00110269 Force max component initial, final = 7.65051 0.000956378 Final line search alpha, max atom move = 1 0.000956378 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0582 | 1.0582 | 1.0582 | 0.0 | 59.00 Neigh | 0.51929 | 0.51929 | 0.51929 | 0.0 | 28.95 Comm | 0.097444 | 0.097444 | 0.097444 | 0.0 | 5.43 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.03 Other | | 0.118 | | | 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: 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 = 192 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 : 514566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514566 -1321.5807 -1321.5807 -1407.7211 593.07114 -628.29933 -4187.9352 -1321.5807 0 514600 -1321.5911 -1321.5911 527.93681 612.96151 619.90472 350.9442 -1321.5911 0 514700 -1321.5917 -1321.5917 -3.2623342 -2.1092162 -2.7920041 -4.8857823 -1321.5917 0 514800 -1321.5917 -1321.5917 -11.10772 -6.9422448 -11.891124 -14.489792 -1321.5917 0 514900 -1321.5917 -1321.5917 4.9016065 5.1839537 5.5460221 3.9748439 -1321.5917 0 515000 -1321.5917 -1321.5917 0.32164344 0.43389647 0.32666817 0.20436568 -1321.5917 0 515002 -1321.5917 -1321.5917 0.036733278 -0.091965995 0.049268953 0.15289688 -1321.5917 0 Loop time of 1.62344 on 1 procs for 436 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.58071344 -1321.59171185 -1321.59171185 Force two-norm initial, final = 4.5251 0.000244862 Force max component initial, final = 4.24204 0.000154879 Final line search alpha, max atom move = 1 0.000154879 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1293 | 1.1293 | 1.1293 | 0.0 | 69.56 Neigh | 0.17679 | 0.17679 | 0.17679 | 0.0 | 10.89 Comm | 0.077128 | 0.077128 | 0.077128 | 0.0 | 4.75 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.03 Other | | 0.2396 | | | 14.76 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: 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 = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515002 -1321.5663 -1321.5663 126.68413 283.66229 -233.21422 329.60432 -1321.5663 0 515100 -1321.5664 -1321.5664 -0.54650007 -3.4172446 0.72277176 1.0549726 -1321.5664 0 515200 -1321.5664 -1321.5664 0.12055283 0.45129315 -0.21608183 0.12644717 -1321.5664 0 515258 -1321.5664 -1321.5664 0.015370418 0.64192164 -0.17099964 -0.42481074 -1321.5664 0 Loop time of 0.836466 on 1 procs for 256 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.56634427 -1321.56641103 -1321.56641103 Force two-norm initial, final = 0.509909 0.000865971 Force max component initial, final = 0.333811 0.000650112 Final line search alpha, max atom move = 1 0.000650112 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58391 | 0.58391 | 0.58391 | 0.0 | 69.81 Neigh | 0.10772 | 0.10772 | 0.10772 | 0.0 | 12.88 Comm | 0.044112 | 0.044112 | 0.044112 | 0.0 | 5.27 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.03 Other | | 0.1004 | | | 12.00 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: 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 = 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 : 515258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515258 -1321.1936 -1321.1936 1825.0619 -13.457213 234.57942 5254.0636 -1321.1936 0 515300 -1321.2084 -1321.2084 103.23779 72.084931 132.47659 105.15184 -1321.2084 0 515400 -1321.2091 -1321.2091 17.806459 14.880913 -21.094645 59.633109 -1321.2091 0 515500 -1321.2091 -1321.2091 1.3883086 0.52913402 -0.27422892 3.9100208 -1321.2091 0 515600 -1321.2091 -1321.2091 -0.039609978 0.16579986 -0.096029111 -0.18860068 -1321.2091 0 515700 -1321.2091 -1321.2091 -0.3510165 0.076856023 -0.7101712 -0.41973431 -1321.2091 0 515800 -1321.2091 -1321.2091 0.15016007 0.17001228 0.15117753 0.1292904 -1321.2091 0 515900 -1321.2091 -1321.2091 0.0081341193 0.029351187 0.0062115582 -0.011160387 -1321.2091 0 516000 -1321.2091 -1321.2091 0.0015103763 0.00096792575 0.00057644349 0.0029867597 -1321.2091 0 516100 -1321.2091 -1321.2091 -1.0754545e-07 1.602621e-07 -2.9189287e-07 -1.9100557e-07 -1321.2091 0 516200 -1321.2091 -1321.2091 6.0282185e-08 1.2380228e-07 5.6060327e-08 9.8394314e-10 -1321.2091 0 516285 -1321.2091 -1321.2091 -2.6335646e-07 -2.7517487e-07 -3.1583425e-07 -1.9906026e-07 -1321.2091 0 Loop time of 3.65013 on 1 procs for 1027 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 = -1321.19363469 -1321.20911259 -1321.20911259 Force two-norm initial, final = 5.57194 4.86261e-10 Force max component initial, final = 5.32119 3.19921e-10 Final line search alpha, max atom move = 1 3.19921e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8037 | 2.8037 | 2.8037 | 0.0 | 76.81 Neigh | 0.30645 | 0.30645 | 0.30645 | 0.0 | 8.40 Comm | 0.10364 | 0.10364 | 0.10364 | 0.0 | 2.84 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.013558 | 0.013558 | 0.013558 | 0.0 | 0.37 Other | | 0.4224 | | | 11.57 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: 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 = 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 : 516285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516285 -1320.5563 -1320.5563 3127.1895 -473.87851 608.54028 9246.9069 -1320.5563 0 516300 -1320.5952 -1320.5952 -2739.9171 526.32762 -6411.7456 -2334.3334 -1320.5952 0 516400 -1320.6023 -1320.6023 -209.40333 -149.56884 -135.74672 -342.89444 -1320.6023 0 516500 -1320.6024 -1320.6024 0.43561206 -1.966984 14.426868 -11.153048 -1320.6024 0 516600 -1320.6025 -1320.6025 1.5628645 0.89595524 2.5783523 1.2142861 -1320.6025 0 516700 -1320.6025 -1320.6025 0.70993133 -2.9758282 -0.02776438 5.1333865 -1320.6025 0 516800 -1320.6025 -1320.6025 0.15949035 -0.13538116 0.96610182 -0.35224959 -1320.6025 0 516900 -1320.6025 -1320.6025 0.20066802 0.441088 0.5338798 -0.37296373 -1320.6025 0 516961 -1320.6025 -1320.6025 -0.17523309 -0.25081445 0.22825883 -0.50314365 -1320.6025 0 Loop time of 1.9175 on 1 procs for 676 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.55628801 -1320.60245249 -1320.60245249 Force two-norm initial, final = 9.83178 0.000750325 Force max component initial, final = 9.36679 0.000509628 Final line search alpha, max atom move = 1 0.000509628 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.303 | 1.303 | 1.303 | 0.0 | 67.95 Neigh | 0.39047 | 0.39047 | 0.39047 | 0.0 | 20.36 Comm | 0.06265 | 0.06265 | 0.06265 | 0.0 | 3.27 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.05 Other | | 0.1603 | | | 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: 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 = 195 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 : 516961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516961 -1319.7921 -1319.7921 3944.5652 -720.51324 808.70144 11745.507 -1319.7921 0 517000 -1319.8596 -1319.8596 -706.97457 -136.10069 -857.36979 -1127.4532 -1319.8596 0 517100 -1319.863 -1319.863 -35.694831 -33.642567 -94.863792 21.421866 -1319.863 0 517200 -1319.863 -1319.863 9.816226 -1.5400799 26.819755 4.1690028 -1319.863 0 517300 -1319.863 -1319.863 -0.92472033 -0.73809328 -0.065375652 -1.9706921 -1319.863 0 517363 -1319.863 -1319.863 0.39110552 0.76499826 0.33938612 0.068932164 -1319.863 0 Loop time of 1.36118 on 1 procs for 402 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.79205286 -1319.86302137 -1319.86302137 Force two-norm initial, final = 12.4864 0.000929512 Force max component initial, final = 11.9016 0.00077559 Final line search alpha, max atom move = 1 0.00077559 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90861 | 0.90861 | 0.90861 | 0.0 | 66.75 Neigh | 0.22688 | 0.22688 | 0.22688 | 0.0 | 16.67 Comm | 0.075196 | 0.075196 | 0.075196 | 0.0 | 5.52 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.04 Other | | 0.1498 | | | 11.01 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: 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 = 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 : 517363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517363 -1319.0123 -1319.0123 4196.6782 -913.3159 905.88867 12597.462 -1319.0123 0 517400 -1319.0859 -1319.0859 179.98327 185.88903 173.7658 180.29497 -1319.0859 0 517500 -1319.0915 -1319.0915 -31.769784 -65.166052 -0.081976813 -30.061322 -1319.0915 0 517600 -1319.0915 -1319.0915 3.7821657 8.3397121 14.556676 -11.549891 -1319.0915 0 517700 -1319.0915 -1319.0915 1.9281494 2.0721997 -4.0673977 7.7796462 -1319.0915 0 517800 -1319.0915 -1319.0915 0.054384817 0.045356266 0.040990352 0.076807834 -1319.0915 0 517900 -1319.0915 -1319.0915 0.010530328 0.041540037 0.012869687 -0.022818739 -1319.0915 0 517979 -1319.0915 -1319.0915 -0.00030644439 -0.00020853944 8.6295708e-05 -0.00079708944 -1319.0915 0 Loop time of 1.52514 on 1 procs for 616 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 = -1319.01229144 -1319.09153289 -1319.09153289 Force two-norm initial, final = 13.3959 1.5137e-06 Force max component initial, final = 12.7701 8.07968e-07 Final line search alpha, max atom move = 1 8.07968e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0149 | 1.0149 | 1.0149 | 0.0 | 66.54 Neigh | 0.33015 | 0.33015 | 0.33015 | 0.0 | 21.65 Comm | 0.068567 | 0.068567 | 0.068567 | 0.0 | 4.50 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.05 Other | | 0.1107 | | | 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: 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 = 163 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 : 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 -1318.7065 -1318.7065 1922.9756 443.9326 -475.78609 5800.7804 -1318.7065 0 518000 -1318.7222 -1318.7222 -216.6186 -771.41725 98.866735 22.694716 -1318.7222 0 518100 -1318.7241 -1318.7241 108.21313 11.07114 99.394238 214.17401 -1318.7241 0 518200 -1318.7241 -1318.7241 -7.3555375 -15.301928 -2.3222006 -4.4424836 -1318.7241 0 518300 -1318.7241 -1318.7241 0.73155462 2.1076684 1.3570596 -1.2700641 -1318.7241 0 518400 -1318.7241 -1318.7241 0.72268555 1.3754496 0.16327192 0.6293351 -1318.7241 0 518500 -1318.7241 -1318.7241 0.016930969 0.11474394 -0.90212323 0.8381722 -1318.7241 0 518600 -1318.7241 -1318.7241 -0.5316226 -0.78032372 -0.58824326 -0.22630083 -1318.7241 0 518700 -1318.7241 -1318.7241 0.011458036 0.072329599 0.018346324 -0.056301814 -1318.7241 0 518800 -1318.7241 -1318.7241 2.8695969e-05 0.00013204827 -0.00010754839 6.1588024e-05 -1318.7241 0 518900 -1318.7241 -1318.7241 2.507096e-07 7.8041162e-07 6.6788529e-07 -6.9616811e-07 -1318.7241 0 519000 -1318.7241 -1318.7241 -3.3570833e-10 8.8517829e-09 -4.4930362e-08 3.5071455e-08 -1318.7241 0 519017 -1318.7241 -1318.7241 -6.0918997e-09 -1.8275462e-08 -1.2296427e-08 1.229619e-08 -1318.7241 0 Loop time of 3.28674 on 1 procs for 1038 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.70646918 -1318.72414576 -1318.72414576 Force two-norm initial, final = 6.17179 3.41217e-11 Force max component initial, final = 5.88291 1.85381e-11 Final line search alpha, max atom move = 1 1.85381e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4355 | 2.4355 | 2.4355 | 0.0 | 74.10 Neigh | 0.40335 | 0.40335 | 0.40335 | 0.0 | 12.27 Comm | 0.16419 | 0.16419 | 0.16419 | 0.0 | 5.00 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.04 Other | | 0.2823 | | | 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: 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 = 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 : 519017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519017 -1317.8995 -1317.8995 4104.1969 -971.02571 687.50771 12596.109 -1317.8995 0 519100 -1317.9765 -1317.9765 -248.31914 -367.20904 163.66001 -541.40838 -1317.9765 0 519200 -1317.9771 -1317.9771 -26.432691 -75.179294 -27.02231 22.903532 -1317.9771 0 519300 -1317.9771 -1317.9771 -9.0446305 19.552496 -30.922064 -15.764324 -1317.9771 0 519400 -1317.9771 -1317.9771 -2.2750411 -3.9167954 -3.0609956 0.1526677 -1317.9771 0 519500 -1317.9771 -1317.9771 -2.0174011 4.2628349 -5.4265327 -4.8885054 -1317.9771 0 519600 -1317.9771 -1317.9771 0.059447919 0.036688445 0.042144494 0.099510819 -1317.9771 0 519619 -1317.9771 -1317.9771 -0.045126673 -0.014795828 -0.043937825 -0.076646367 -1317.9771 0 Loop time of 2.10663 on 1 procs for 602 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.89953353 -1317.97713733 -1317.97713733 Force two-norm initial, final = 13.3747 0.000112895 Force max component initial, final = 12.7773 7.77456e-05 Final line search alpha, max atom move = 1 7.77456e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2783 | 1.2783 | 1.2783 | 0.0 | 60.68 Neigh | 0.51825 | 0.51825 | 0.51825 | 0.0 | 24.60 Comm | 0.11869 | 0.11869 | 0.11869 | 0.0 | 5.63 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.012942 | 0.012942 | 0.012942 | 0.0 | 0.61 Other | | 0.1783 | | | 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: 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 = 271 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 : 519619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519619 -1317.2545 -1317.2545 3660.2311 -966.37617 667.51238 11279.557 -1317.2545 0 519700 -1317.3157 -1317.3157 -126.26971 -0.30770402 -145.31501 -233.18641 -1317.3157 0 519800 -1317.3166 -1317.3166 -37.68483 -103.63597 -13.165566 3.7470484 -1317.3166 0 519900 -1317.3167 -1317.3167 -36.145299 1.3653611 -39.530741 -70.270516 -1317.3167 0 520000 -1317.3167 -1317.3167 -2.1341976 -3.0372861 -0.89489059 -2.470416 -1317.3167 0 520100 -1317.3167 -1317.3167 -0.041033363 -0.028683598 0.20551891 -0.2999354 -1317.3167 0 520200 -1317.3167 -1317.3167 -0.0176647 0.069285048 0.019248347 -0.1415275 -1317.3167 0 520248 -1317.3167 -1317.3167 -0.0036986271 0.0088301421 0.011551615 -0.031477638 -1317.3167 0 Loop time of 2.23561 on 1 procs for 629 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.25446011 -1317.31669132 -1317.31669132 Force two-norm initial, final = 11.9833 4.21028e-05 Force max component initial, final = 11.4471 3.19445e-05 Final line search alpha, max atom move = 1 3.19445e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6152 | 1.6152 | 1.6152 | 0.0 | 72.25 Neigh | 0.40449 | 0.40449 | 0.40449 | 0.0 | 18.09 Comm | 0.073752 | 0.073752 | 0.073752 | 0.0 | 3.30 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.03 Other | | 0.1413 | | | 6.32 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: 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 = 203 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 : 520248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520248 -1316.7106 -1316.7106 3157.4568 -874.18256 571.94888 9774.604 -1316.7106 0 520300 -1316.7549 -1316.7549 -326.77497 -231.28776 241.91423 -990.95138 -1316.7549 0 520400 -1316.7566 -1316.7566 -11.864675 -7.7462766 -24.421271 -3.4264769 -1316.7566 0 520500 -1316.7567 -1316.7567 -22.641756 -25.569732 -6.9881768 -35.36736 -1316.7567 0 520600 -1316.7567 -1316.7567 -1.1832345 4.6900414 -2.2539596 -5.9857854 -1316.7567 0 520700 -1316.7567 -1316.7567 -0.51868727 -1.585278 -2.3939851 2.4232013 -1316.7567 0 520800 -1316.7567 -1316.7567 -0.2951585 -0.82027356 0.2912176 -0.35641954 -1316.7567 0 520900 -1316.7567 -1316.7567 -0.0041058854 -0.00395369 -0.0064495111 -0.0019144552 -1316.7567 0 520992 -1316.7567 -1316.7567 0.00071253689 0.00070321345 0.00092510132 0.00050929589 -1316.7567 0 Loop time of 2.59412 on 1 procs for 744 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.71058736 -1316.75666382 -1316.75666382 Force two-norm initial, final = 10.3746 4.12473e-06 Force max component initial, final = 9.92397 9.39551e-07 Final line search alpha, max atom move = 1 9.39551e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7953 | 1.7953 | 1.7953 | 0.0 | 69.20 Neigh | 0.35596 | 0.35596 | 0.35596 | 0.0 | 13.72 Comm | 0.1504 | 0.1504 | 0.1504 | 0.0 | 5.80 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.04 Other | | 0.2913 | | | 11.23 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: 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 = 171 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 : 520992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520992 -1316.2697 -1316.2697 2538.3619 -765.7036 449.71521 7931.0742 -1316.2697 0 521000 -1316.2904 -1316.2904 -1683.0218 -1475.5355 -3384.659 -188.87077 -1316.2904 0 521100 -1316.3006 -1316.3006 0.77153756 8.7655015 20.981839 -27.432728 -1316.3006 0 521200 -1316.3006 -1316.3006 -6.1183164 4.7752661 -11.841146 -11.289069 -1316.3006 0 521300 -1316.3006 -1316.3006 1.0516702 -4.2081303 0.96000506 6.403136 -1316.3006 0 521400 -1316.3006 -1316.3006 -1.346227 -7.301324 8.1968373 -4.9341942 -1316.3006 0 521500 -1316.3006 -1316.3006 0.23394046 0.4919464 -0.40883506 0.61871005 -1316.3006 0 521600 -1316.3006 -1316.3006 0.2013078 0.33613721 0.23688811 0.030898076 -1316.3006 0 521700 -1316.3006 -1316.3006 0.15353099 0.40057134 -0.67228446 0.73230609 -1316.3006 0 521800 -1316.3006 -1316.3006 -0.0091340729 0.023509544 -0.029968881 -0.020942882 -1316.3006 0 521900 -1316.3006 -1316.3006 -0.00029183314 0.00025971121 -0.0005661416 -0.00056906902 -1316.3006 0 522000 -1316.3006 -1316.3006 6.3242454e-06 9.7818465e-06 8.7634048e-07 8.3145491e-06 -1316.3006 0 522099 -1316.3006 -1316.3006 -5.1205549e-08 -4.6044004e-08 -1.1768375e-07 1.0111107e-08 -1316.3006 0 Loop time of 3.78131 on 1 procs for 1107 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.26968183 -1316.30063007 -1316.30063007 Force two-norm initial, final = 8.42388 1.41772e-10 Force max component initial, final = 8.05528 1.1956e-10 Final line search alpha, max atom move = 1 1.1956e-10 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8583 | 2.8583 | 2.8583 | 0.0 | 75.59 Neigh | 0.47739 | 0.47739 | 0.47739 | 0.0 | 12.63 Comm | 0.16545 | 0.16545 | 0.16545 | 0.0 | 4.38 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.03 Other | | 0.2786 | | | 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: 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 = 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 : 522099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522099 -1315.9299 -1315.9299 1950.0779 -611.53965 336.26111 6125.5122 -1315.9299 0 522100 -1315.9309 -1315.9309 -1308.8817 -1597.7093 -1342.7501 -986.1856 -1315.9309 0 522200 -1315.9484 -1315.9484 19.280719 93.667433 22.786897 -58.612173 -1315.9484 0 522300 -1315.9485 -1315.9485 -24.894663 -49.247202 19.666281 -45.103069 -1315.9485 0 522400 -1315.9485 -1315.9485 -0.76239298 4.4611695 6.5712725 -13.319621 -1315.9485 0 522500 -1315.9485 -1315.9485 -0.21304023 -0.65943013 -2.1712396 2.1915491 -1315.9485 0 522559 -1315.9485 -1315.9485 0.19463449 0.14726393 0.19733168 0.23930784 -1315.9485 0 Loop time of 1.75533 on 1 procs for 460 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 = -1315.92986515 -1315.9485395 -1315.9485395 Force two-norm initial, final = 6.5057 0.000384952 Force max component initial, final = 6.22337 0.00024313 Final line search alpha, max atom move = 1 0.00024313 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2667 | 1.2667 | 1.2667 | 0.0 | 72.16 Neigh | 0.30931 | 0.30931 | 0.30931 | 0.0 | 17.62 Comm | 0.048268 | 0.048268 | 0.048268 | 0.0 | 2.75 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.03 Other | | 0.1304 | | | 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: 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 = 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 : 522559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522559 -1315.6895 -1315.6895 1342.0185 -524.57071 235.3365 4315.2898 -1315.6895 0 522600 -1315.6985 -1315.6985 -111.45948 200.40821 -743.86842 209.08177 -1315.6985 0 522700 -1315.6989 -1315.6989 1.6109758 5.8294467 -55.058663 54.062143 -1315.6989 0 522800 -1315.6989 -1315.6989 3.1743621 1.1371222 7.3273855 1.0585786 -1315.6989 0 522900 -1315.6989 -1315.6989 0.10027904 0.25156028 -0.25515976 0.3044366 -1315.6989 0 522988 -1315.6989 -1315.6989 0.04494732 0.31835261 0.13225771 -0.31576836 -1315.6989 0 Loop time of 1.49666 on 1 procs for 429 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.68947506 -1315.69890075 -1315.69890075 Force two-norm initial, final = 4.59303 0.000533459 Force max component initial, final = 4.3853 0.00032358 Final line search alpha, max atom move = 1 0.00032358 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0494 | 1.0494 | 1.0494 | 0.0 | 70.12 Neigh | 0.23791 | 0.23791 | 0.23791 | 0.0 | 15.90 Comm | 0.079748 | 0.079748 | 0.079748 | 0.0 | 5.33 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.03 Other | | 0.129 | | | 8.62 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: 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 = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522988 -1315.5463 -1315.5463 866.93771 -200.91479 166.67132 2635.0566 -1315.5463 0 523000 -1315.5491 -1315.5491 -92.123768 -161.61261 -115.13413 0.37543072 -1315.5491 0 523100 -1315.5497 -1315.5497 -16.390042 -18.02774 -22.225025 -8.9173593 -1315.5497 0 523200 -1315.5498 -1315.5498 -0.5889528 0.27550958 1.8787486 -3.9211166 -1315.5498 0 523300 -1315.5498 -1315.5498 0.18590419 -0.34423286 0.056330422 0.84561499 -1315.5498 0 523400 -1315.5498 -1315.5498 -0.023403046 -0.043015359 0.017520265 -0.044714045 -1315.5498 0 523500 -1315.5498 -1315.5498 -0.030315011 0.020604095 -0.057359488 -0.05418964 -1315.5498 0 523600 -1315.5498 -1315.5498 -0.007612249 -0.0032273416 -0.0074925847 -0.012116821 -1315.5498 0 523700 -1315.5498 -1315.5498 -2.886469e-05 -5.2567603e-05 -1.9588854e-05 -1.4437613e-05 -1315.5498 0 523800 -1315.5498 -1315.5498 -1.4901201e-06 -2.2952559e-06 9.8573052e-08 -2.2736775e-06 -1315.5498 0 523836 -1315.5498 -1315.5498 -1.8630045e-07 -2.1581841e-07 -1.1430978e-07 -2.2877315e-07 -1315.5498 0 Loop time of 2.65767 on 1 procs for 848 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.54629362 -1315.54975759 -1315.54975759 Force two-norm initial, final = 2.78979 3.4165e-10 Force max component initial, final = 2.67827 2.32526e-10 Final line search alpha, max atom move = 1 2.32526e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.094 | 2.094 | 2.094 | 0.0 | 78.79 Neigh | 0.2133 | 0.2133 | 0.2133 | 0.0 | 8.03 Comm | 0.072806 | 0.072806 | 0.072806 | 0.0 | 2.74 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.04 Other | | 0.2764 | | | 10.40 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: 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 = 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 : 523836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523836 -1315.4992 -1315.4992 282.42055 -64.966626 49.679735 862.54853 -1315.4992 0 523900 -1315.4996 -1315.4996 -38.63854 -38.023256 -29.236161 -48.656201 -1315.4996 0 524000 -1315.4996 -1315.4996 -0.1367127 -0.037560101 -0.42050165 0.047923652 -1315.4996 0 524100 -1315.4996 -1315.4996 -0.004753758 0.0086736245 0.055330484 -0.078265382 -1315.4996 0 524200 -1315.4996 -1315.4996 0.0081092762 -0.0083329096 0.11453933 -0.081878596 -1315.4996 0 524242 -1315.4996 -1315.4996 0.00068850695 -0.016337281 0.015052409 0.0033503932 -1315.4996 0 Loop time of 0.973284 on 1 procs for 406 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.49921534 -1315.49960404 -1315.49960404 Force two-norm initial, final = 0.914161 2.30028e-05 Force max component initial, final = 0.876793 1.66077e-05 Final line search alpha, max atom move = 1 1.66077e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70345 | 0.70345 | 0.70345 | 0.0 | 72.28 Neigh | 0.16631 | 0.16631 | 0.16631 | 0.0 | 17.09 Comm | 0.026836 | 0.026836 | 0.026836 | 0.0 | 2.76 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.05 Other | | 0.07615 | | | 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: 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 = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524242 -1315.5479 -1315.5479 -255.52299 92.621133 -32.468894 -826.7212 -1315.5479 0 524300 -1315.5482 -1315.5482 40.035837 111.88846 39.265043 -31.045991 -1315.5482 0 524400 -1315.5482 -1315.5482 -1.4772457 -0.11458059 -0.91674103 -3.4004156 -1315.5482 0 524500 -1315.5482 -1315.5482 -0.56306419 -0.41726137 -1.0243641 -0.24756707 -1315.5482 0 524600 -1315.5482 -1315.5482 -0.011482087 -0.071770189 0.024162129 0.0131618 -1315.5482 0 524700 -1315.5482 -1315.5482 0.010505557 -0.0071796636 0.03804638 0.00064995346 -1315.5482 0 524800 -1315.5482 -1315.5482 -0.00027423889 0.0022782738 -0.0038426148 0.00074162437 -1315.5482 0 524900 -1315.5482 -1315.5482 -8.5786813e-05 -6.4660139e-05 -4.5140961e-05 -0.00014755934 -1315.5482 0 525000 -1315.5482 -1315.5482 1.2135535e-07 2.6651348e-08 1.1807171e-07 2.1934299e-07 -1315.5482 0 525097 -1315.5482 -1315.5482 3.948728e-07 6.4812798e-07 7.8289008e-08 4.5820142e-07 -1315.5482 0 Loop time of 2.791 on 1 procs for 855 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.54787528 -1315.54822218 -1315.54822218 Force two-norm initial, final = 0.876382 8.14016e-10 Force max component initial, final = 0.840405 6.58831e-10 Final line search alpha, max atom move = 1 6.58831e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1883 | 2.1883 | 2.1883 | 0.0 | 78.40 Neigh | 0.24092 | 0.24092 | 0.24092 | 0.0 | 8.63 Comm | 0.10682 | 0.10682 | 0.10682 | 0.0 | 3.83 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.04 Other | | 0.2537 | | | 9.09 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: 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 = 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 : 525097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525097 -1315.6926 -1315.6926 -769.7449 253.80308 -133.79226 -2429.2455 -1315.6926 0 525100 -1315.693 -1315.693 139.81777 -1550.001 -411.39573 2380.85 -1315.693 0 525200 -1315.6957 -1315.6957 -25.43885 -45.901947 73.460249 -103.87485 -1315.6957 0 525300 -1315.6958 -1315.6958 -0.62672204 0.047303542 -0.77383039 -1.1536393 -1315.6958 0 525400 -1315.6958 -1315.6958 4.5614536 3.8061823 6.0573371 3.8208415 -1315.6958 0 525500 -1315.6958 -1315.6958 0.053505083 -0.071229526 0.23969026 -0.0079454904 -1315.6958 0 525600 -1315.6958 -1315.6958 1.395776e-05 -0.00041157781 -7.9095421e-07 0.00045424204 -1315.6958 0 525700 -1315.6958 -1315.6958 1.006182e-06 7.8855219e-07 -7.4274223e-06 9.6574162e-06 -1315.6958 0 525710 -1315.6958 -1315.6958 1.898493e-07 5.2968746e-08 6.0831597e-07 -9.1736802e-08 -1315.6958 0 Loop time of 1.75497 on 1 procs for 613 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.69257306 -1315.69575716 -1315.69575716 Force two-norm initial, final = 2.57983 7.73253e-10 Force max component initial, final = 2.46937 6.18304e-10 Final line search alpha, max atom move = 1 6.18304e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2187 | 1.2187 | 1.2187 | 0.0 | 69.44 Neigh | 0.29549 | 0.29549 | 0.29549 | 0.0 | 16.84 Comm | 0.056575 | 0.056575 | 0.056575 | 0.0 | 3.22 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.04 Other | | 0.1833 | | | 10.44 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: 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 = 145 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 : 525710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525710 -1315.9343 -1315.9343 -1262.0761 439.36423 -220.73817 -4004.8542 -1315.9343 0 525800 -1315.943 -1315.943 -260.04383 -339.70835 -481.044 40.620856 -1315.943 0 525900 -1315.9432 -1315.9432 -2.65845 -5.7221606 1.964061 -4.2172505 -1315.9432 0 526000 -1315.9432 -1315.9432 2.1423653 1.8160218 1.6971894 2.9138846 -1315.9432 0 526100 -1315.9432 -1315.9432 -3.5454681 -1.388435 -5.2306593 -4.0173099 -1315.9432 0 526200 -1315.9432 -1315.9432 0.15315688 0.20985899 1.0509264 -0.80131469 -1315.9432 0 526300 -1315.9432 -1315.9432 0.0010808309 0.0018235533 0.00039838696 0.0010205524 -1315.9432 0 526400 -1315.9432 -1315.9432 9.1404019e-06 4.7793962e-06 -3.1962177e-05 5.4603986e-05 -1315.9432 0 526500 -1315.9432 -1315.9432 -5.1032012e-07 -7.8830074e-07 -2.1521105e-07 -5.2744856e-07 -1315.9432 0 526517 -1315.9432 -1315.9432 8.7677063e-08 1.2719675e-07 6.2515556e-08 7.3318883e-08 -1315.9432 0 Loop time of 1.65078 on 1 procs for 807 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 = -1315.93431823 -1315.94315365 -1315.94315365 Force two-norm initial, final = 4.25588 1.91396e-10 Force max component initial, final = 4.07057 1.29259e-10 Final line search alpha, max atom move = 1 1.29259e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2094 | 1.2094 | 1.2094 | 0.0 | 73.26 Neigh | 0.21447 | 0.21447 | 0.21447 | 0.0 | 12.99 Comm | 0.10107 | 0.10107 | 0.10107 | 0.0 | 6.12 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.05 Other | | 0.1247 | | | 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: 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 = 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 : 526517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526517 -1316.2753 -1316.2753 -1765.5824 537.604 -297.9434 -5536.4078 -1316.2753 0 526600 -1316.2922 -1316.2922 96.88711 191.51236 -42.760221 141.90919 -1316.2922 0 526700 -1316.2925 -1316.2925 46.998569 126.76551 -18.239418 32.46962 -1316.2925 0 526800 -1316.2925 -1316.2925 -11.228332 -10.642969 -15.352518 -7.6895076 -1316.2925 0 526900 -1316.2925 -1316.2925 0.39066172 0.40095668 1.4959406 -0.72491216 -1316.2925 0 527000 -1316.2925 -1316.2925 0.25938557 0.14951959 0.53248471 0.096152413 -1316.2925 0 527100 -1316.2925 -1316.2925 0.10930204 -0.55407125 0.54230241 0.33967495 -1316.2925 0 527200 -1316.2925 -1316.2925 -0.3430594 -0.15361308 -0.43539951 -0.44016561 -1316.2925 0 527300 -1316.2925 -1316.2925 -0.0025803848 -0.011333185 0.0055447986 -0.0019527684 -1316.2925 0 527336 -1316.2925 -1316.2925 -0.010063383 -0.011175007 -0.013231394 -0.0057837493 -1316.2925 0 Loop time of 1.74669 on 1 procs for 819 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.27529103 -1316.29253322 -1316.29253322 Force two-norm initial, final = 5.87698 1.8773e-05 Force max component initial, final = 5.62628 1.34432e-05 Final line search alpha, max atom move = 1 1.34432e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2956 | 1.2956 | 1.2956 | 0.0 | 74.17 Neigh | 0.2524 | 0.2524 | 0.2524 | 0.0 | 14.45 Comm | 0.05678 | 0.05678 | 0.05678 | 0.0 | 3.25 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.05 Other | | 0.1408 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 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 : 527336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527336 -1316.7177 -1316.7177 -2277.4514 644.2828 -427.00147 -7049.6355 -1316.7177 0 527400 -1316.7454 -1316.7454 -31.952683 51.730214 -142.6755 -4.9127598 -1316.7454 0 527500 -1316.746 -1316.746 18.442222 27.623435 21.61118 6.0920506 -1316.746 0 527600 -1316.746 -1316.746 0.49527838 -2.3829357 1.4306217 2.4381492 -1316.746 0 527700 -1316.746 -1316.746 3.399365 4.2990646 3.5979216 2.3011086 -1316.746 0 527800 -1316.746 -1316.746 0.19086323 -0.13293338 0.27864271 0.42688036 -1316.746 0 527900 -1316.746 -1316.746 0.0066515557 0.0046515044 0.051808983 -0.036505821 -1316.746 0 528000 -1316.746 -1316.746 -0.0044287305 -0.0054628849 -0.0014699584 -0.0063533482 -1316.746 0 528021 -1316.746 -1316.746 -0.00026215235 0.00048627988 -0.00018742455 -0.0010853124 -1316.746 0 Loop time of 2.5307 on 1 procs for 685 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.71768479 -1316.74601139 -1316.74601139 Force two-norm initial, final = 7.48065 2.30456e-06 Force max component initial, final = 7.16234 1.10267e-06 Final line search alpha, max atom move = 1 1.10267e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8377 | 1.8377 | 1.8377 | 0.0 | 72.62 Neigh | 0.33239 | 0.33239 | 0.33239 | 0.0 | 13.13 Comm | 0.06867 | 0.06867 | 0.06867 | 0.0 | 2.71 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.04 Other | | 0.2908 | | | 11.49 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: 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 = 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 : 528021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528021 -1317.2623 -1317.2623 -2725.6403 697.10976 -483.62909 -8390.4016 -1317.2623 0 528100 -1317.3031 -1317.3031 -166.38943 54.569093 -69.400073 -484.3373 -1317.3031 0 528200 -1317.3038 -1317.3038 16.090523 13.068331 -10.280826 45.484065 -1317.3038 0 528300 -1317.3038 -1317.3038 -7.8902635 -2.5509773 -5.48788 -15.631933 -1317.3038 0 528400 -1317.3038 -1317.3038 -0.97625043 1.0256371 -1.5541507 -2.4002377 -1317.3038 0 528500 -1317.3038 -1317.3038 0.25041022 0.6043226 0.19050571 -0.043597644 -1317.3038 0 528600 -1317.3038 -1317.3038 -0.075164276 0.012885158 -0.17348463 -0.064893356 -1317.3038 0 528624 -1317.3038 -1317.3038 0.3020168 0.21732897 -0.010950141 0.69967156 -1317.3038 0 Loop time of 2.41415 on 1 procs for 603 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.26231932 -1317.3037728 -1317.3037728 Force two-norm initial, final = 8.90138 0.000769476 Force max component initial, final = 8.52188 0.000710644 Final line search alpha, max atom move = 1 0.000710644 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6435 | 1.6435 | 1.6435 | 0.0 | 68.08 Neigh | 0.45495 | 0.45495 | 0.45495 | 0.0 | 18.84 Comm | 0.092619 | 0.092619 | 0.092619 | 0.0 | 3.84 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.03 Other | | 0.2222 | | | 9.20 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: 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 = 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 : 528624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528624 -1317.9062 -1317.9062 -3133.3207 755.96492 -561.25657 -9594.6705 -1317.9062 0 528700 -1317.9602 -1317.9602 -49.927452 -36.571921 -188.47897 75.268539 -1317.9602 0 528800 -1317.9614 -1317.9614 11.268919 11.09645 12.308245 10.402063 -1317.9614 0 528900 -1317.9614 -1317.9614 -17.589661 -15.388532 -21.326236 -16.054216 -1317.9614 0 529000 -1317.9615 -1317.9615 -5.7662358 -6.6142212 -8.0205436 -2.6639426 -1317.9615 0 529100 -1317.9615 -1317.9615 0.36867198 -0.33613637 0.1515733 1.290579 -1317.9615 0 529200 -1317.9615 -1317.9615 -0.052599936 -0.8673539 -0.63870099 1.3482551 -1317.9615 0 529300 -1317.9615 -1317.9615 -0.33763007 0.011113264 -0.74463393 -0.27936954 -1317.9615 0 529400 -1317.9615 -1317.9615 1.0566223 1.4161689 0.36221106 1.3914869 -1317.9615 0 529439 -1317.9615 -1317.9615 0.041631933 -0.17334652 -0.020959013 0.31920133 -1317.9615 0 Loop time of 2.60403 on 1 procs for 815 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.90618364 -1317.96145891 -1317.96145891 Force two-norm initial, final = 10.1806 0.000380427 Force max component initial, final = 9.74137 0.000324089 Final line search alpha, max atom move = 1 0.000324089 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0125 | 2.0125 | 2.0125 | 0.0 | 77.29 Neigh | 0.29142 | 0.29142 | 0.29142 | 0.0 | 11.19 Comm | 0.1025 | 0.1025 | 0.1025 | 0.0 | 3.94 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.04 Other | | 0.1963 | | | 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: 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 = 184 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 : 529439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529439 -1318.6367 -1318.6367 -3524.4475 697.95575 -618.78791 -10652.51 -1318.6367 0 529500 -1318.7032 -1318.7032 -64.278019 -219.80561 186.85766 -159.88611 -1318.7032 0 529600 -1318.7051 -1318.7051 -10.511381 -22.756952 16.020743 -24.797933 -1318.7051 0 529700 -1318.7053 -1318.7053 -6.1378464 -11.011801 -1.7132396 -5.6884982 -1318.7053 0 529800 -1318.7053 -1318.7053 0.70131593 -0.51972536 1.4658455 1.1578276 -1318.7053 0 529900 -1318.7053 -1318.7053 -0.07916747 -0.14661196 0.028904362 -0.11979481 -1318.7053 0 530000 -1318.7053 -1318.7053 -0.061014511 -0.056402465 0.12166097 -0.24830204 -1318.7053 0 530100 -1318.7053 -1318.7053 -0.053013618 -0.053206181 -0.20627586 0.10044119 -1318.7053 0 530200 -1318.7053 -1318.7053 -0.0015554249 -0.0040841521 -0.0033698706 0.0027877479 -1318.7053 0 530300 -1318.7053 -1318.7053 -1.2070986e-05 -2.5548378e-05 -4.8914881e-05 3.8250302e-05 -1318.7053 0 530302 -1318.7053 -1318.7053 -4.9316896e-05 -4.1976308e-05 -1.7160586e-05 -8.8813793e-05 -1318.7053 0 Loop time of 3.29292 on 1 procs for 863 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.63670081 -1318.70526029 -1318.70526029 Force two-norm initial, final = 11.2888 1.08592e-07 Force max component initial, final = 10.8108 9.0137e-08 Final line search alpha, max atom move = 1 9.0137e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4216 | 2.4216 | 2.4216 | 0.0 | 73.54 Neigh | 0.43218 | 0.43218 | 0.43218 | 0.0 | 13.12 Comm | 0.19498 | 0.19498 | 0.19498 | 0.0 | 5.92 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.04 Other | | 0.2428 | | | 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: 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 = 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 : 530302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530302 -1319.4282 -1319.4282 -3607.7884 674.25528 -562.43574 -10935.185 -1319.4282 0 530400 -1319.5038 -1319.5038 -211.83521 -468.28093 -343.98143 176.75672 -1319.5038 0 530500 -1319.504 -1319.504 20.121516 8.9037087 31.106168 20.354672 -1319.504 0 530600 -1319.504 -1319.504 -14.560732 -5.6035172 -10.927699 -27.150981 -1319.504 0 530700 -1319.504 -1319.504 0.17875603 0.17302391 -0.34872823 0.71197242 -1319.504 0 530800 -1319.504 -1319.504 0.57614224 -1.099187 2.0425266 0.78508711 -1319.504 0 530900 -1319.504 -1319.504 0.32350822 0.51962232 -0.28338168 0.73428403 -1319.504 0 531000 -1319.504 -1319.504 0.029709494 0.055183648 0.069385664 -0.035440829 -1319.504 0 531100 -1319.504 -1319.504 0.00017051276 0.00014403547 0.00017791607 0.00018958675 -1319.504 0 531200 -1319.504 -1319.504 3.7443127e-07 1.3907512e-07 6.3202281e-07 3.5219588e-07 -1319.504 0 531300 -1319.504 -1319.504 5.9225217e-09 1.8962e-09 -2.0143743e-09 1.7885739e-08 -1319.504 0 531303 -1319.504 -1319.504 -1.6271086e-08 -4.3687923e-08 -1.8536504e-08 1.341117e-08 -1319.504 0 Loop time of 2.29237 on 1 procs for 1001 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.42823297 -1319.50404827 -1319.50404827 Force two-norm initial, final = 11.6036 6.01642e-11 Force max component initial, final = 11.0926 4.42907e-11 Final line search alpha, max atom move = 1 4.42907e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.716 | 1.716 | 1.716 | 0.0 | 74.86 Neigh | 0.2629 | 0.2629 | 0.2629 | 0.0 | 11.47 Comm | 0.089844 | 0.089844 | 0.089844 | 0.0 | 3.92 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.06 Other | | 0.222 | | | 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: 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 = 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 : 531303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531303 -1320.2275 -1320.2275 -3597.2248 452.22284 -485.85334 -10758.044 -1320.2275 0 531400 -1320.3007 -1320.3007 67.950078 35.895799 97.542404 70.412032 -1320.3007 0 531500 -1320.3011 -1320.3011 9.0231607 9.1049497 -29.007477 46.972009 -1320.3011 0 531600 -1320.3011 -1320.3011 -2.9502126 0.50890151 8.0204268 -17.379966 -1320.3011 0 531700 -1320.3011 -1320.3011 0.00032406804 6.0829566 1.1790687 -7.2610531 -1320.3011 0 531800 -1320.3011 -1320.3011 -0.96754473 -0.67592865 -0.058536977 -2.1681686 -1320.3011 0 531900 -1320.3011 -1320.3011 0.0015741027 -0.00069942846 -0.0068182793 0.012240016 -1320.3011 0 532000 -1320.3011 -1320.3011 -0.0011567457 -0.0011766432 -0.0012708033 -0.0010227908 -1320.3011 0 532100 -1320.3011 -1320.3011 6.7754878e-09 5.6184182e-09 -4.660015e-09 1.936806e-08 -1320.3011 0 532160 -1320.3011 -1320.3011 1.0001717e-08 6.3941619e-09 2.0341883e-08 3.2691063e-09 -1320.3011 0 Loop time of 2.16265 on 1 procs for 857 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.22750098 -1320.30114527 -1320.30114527 Force two-norm initial, final = 11.4028 3.05116e-11 Force max component initial, final = 10.9078 2.06169e-11 Final line search alpha, max atom move = 1 2.06169e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5598 | 1.5598 | 1.5598 | 0.0 | 72.12 Neigh | 0.31075 | 0.31075 | 0.31075 | 0.0 | 14.37 Comm | 0.088334 | 0.088334 | 0.088334 | 0.0 | 4.08 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.05 Other | | 0.2024 | | | 9.36 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: 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 = 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 : 532160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532160 -1320.949 -1320.949 -3196.1606 175.76521 -322.44096 -9441.806 -1320.949 0 532200 -1321.002 -1321.002 -457.79142 -467.8416 473.09377 -1378.6264 -1321.002 0 532300 -1321.0059 -1321.0059 -63.903148 -95.890118 -62.439265 -33.380063 -1321.0059 0 532400 -1321.0059 -1321.0059 -11.331423 -8.4692182 -14.800289 -10.724763 -1321.0059 0 532500 -1321.0059 -1321.0059 -3.429521 6.0413268 -15.375916 -0.95397321 -1321.0059 0 532600 -1321.0059 -1321.0059 -0.27974179 -1.0278941 0.20441195 -0.015743221 -1321.0059 0 532628 -1321.0059 -1321.0059 -0.017494563 -0.045321797 -0.03306401 0.025902118 -1321.0059 0 Loop time of 1.67964 on 1 procs for 468 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.9490378 -1321.00594418 -1321.00594418 Force two-norm initial, final = 10.0019 8.38023e-05 Force max component initial, final = 9.56889 4.59086e-05 Final line search alpha, max atom move = 1 4.59086e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94642 | 0.94642 | 0.94642 | 0.0 | 56.35 Neigh | 0.49073 | 0.49073 | 0.49073 | 0.0 | 29.22 Comm | 0.058957 | 0.058957 | 0.058957 | 0.0 | 3.51 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.04 Other | | 0.1827 | | | 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: 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 = 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 : 532628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532628 -1321.4748 -1321.4748 -2283.3522 -121.4571 -55.701895 -6672.8976 -1321.4748 0 532700 -1321.5023 -1321.5023 -136.17657 244.31397 -473.21029 -179.63339 -1321.5023 0 532800 -1321.5029 -1321.5029 0.63906767 10.187834 -13.879633 5.6090025 -1321.5029 0 532900 -1321.5029 -1321.5029 -2.8563447 -2.2713144 -1.1905315 -5.1071882 -1321.5029 0 533000 -1321.5029 -1321.5029 -0.56264731 -0.24373729 -0.87590063 -0.568304 -1321.5029 0 533100 -1321.5029 -1321.5029 0.9510328 2.3586272 0.78412847 -0.28965728 -1321.5029 0 533200 -1321.5029 -1321.5029 0.56133417 0.3145827 0.96480497 0.40461483 -1321.5029 0 533300 -1321.5029 -1321.5029 0.30283722 0.22674328 0.26755147 0.41421692 -1321.5029 0 533400 -1321.5029 -1321.5029 0.022976936 -0.015092946 -0.029394208 0.11341796 -1321.5029 0 533500 -1321.5029 -1321.5029 0.004704439 0.018161684 0.024986825 -0.029035193 -1321.5029 0 533600 -1321.5029 -1321.5029 3.2520405e-05 -9.310005e-05 0.00015811113 3.2550131e-05 -1321.5029 0 533700 -1321.5029 -1321.5029 -7.9744456e-08 -5.2619657e-08 -1.5459777e-07 -3.2015943e-08 -1321.5029 0 533783 -1321.5029 -1321.5029 2.5099402e-08 3.9446445e-08 6.5278472e-08 -2.9426712e-08 -1321.5029 0 Loop time of 2.93114 on 1 procs for 1155 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.47480572 -1321.50293167 -1321.50293167 Force two-norm initial, final = 7.07102 1.23893e-10 Force max component initial, final = 6.76013 6.61159e-11 Final line search alpha, max atom move = 1 6.61159e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1474 | 2.1474 | 2.1474 | 0.0 | 73.26 Neigh | 0.40351 | 0.40351 | 0.40351 | 0.0 | 13.77 Comm | 0.089502 | 0.089502 | 0.089502 | 0.0 | 3.05 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.05 Other | | 0.2891 | | | 9.86 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: 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 = 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 : 533783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533783 -1321.6859 -1321.6859 -906.90535 -520.18519 356.15301 -2556.6839 -1321.6859 0 533800 -1321.6894 -1321.6894 59.17534 82.797712 -10.121729 104.85004 -1321.6894 0 533900 -1321.6899 -1321.6899 -23.845182 -39.724791 36.838535 -68.649291 -1321.6899 0 534000 -1321.6899 -1321.6899 -4.2970575 -7.0751191 -4.7574824 -1.0585711 -1321.6899 0 534100 -1321.6899 -1321.6899 -0.017087926 -0.00069297303 -0.1973636 0.14679279 -1321.6899 0 534200 -1321.6899 -1321.6899 0.032071869 0.039997663 0.015477657 0.040740286 -1321.6899 0 534300 -1321.6899 -1321.6899 0.016940499 4.9465408e-05 0.023702956 0.027069074 -1321.6899 0 534400 -1321.6899 -1321.6899 0.0037623106 0.0020941709 0.0060706015 0.0031221594 -1321.6899 0 534411 -1321.6899 -1321.6899 -0.0064619987 -0.00074705502 -0.012997166 -0.0056417751 -1321.6899 0 Loop time of 1.57436 on 1 procs for 628 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.68588761 -1321.68988444 -1321.68988444 Force two-norm initial, final = 2.78416 1.4584e-05 Force max component initial, final = 2.58944 1.31621e-05 Final line search alpha, max atom move = 1 1.31621e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1689 | 1.1689 | 1.1689 | 0.0 | 74.24 Neigh | 0.16782 | 0.16782 | 0.16782 | 0.0 | 10.66 Comm | 0.069127 | 0.069127 | 0.069127 | 0.0 | 4.39 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.05 Other | | 0.1675 | | | 10.64 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: 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 = 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 : 534411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534411 -1321.5305 -1321.5305 716.21447 -903.8426 823.61706 2228.869 -1321.5305 0 534500 -1321.5335 -1321.5335 4.8639281 97.042657 -105.17251 22.721641 -1321.5335 0 534600 -1321.5335 -1321.5335 0.81147781 3.8599604 -3.1304486 1.7049216 -1321.5335 0 534700 -1321.5335 -1321.5335 4.0956749 6.2827712 5.1930012 0.81125232 -1321.5335 0 534800 -1321.5335 -1321.5335 0.17672868 0.20980515 0.10790106 0.21247982 -1321.5335 0 534900 -1321.5335 -1321.5335 0.0063754094 0.009326643 0.0065389768 0.0032606085 -1321.5335 0 534944 -1321.5335 -1321.5335 -0.0083839573 -0.052345336 -0.041336412 0.068529876 -1321.5335 0 Loop time of 1.60697 on 1 procs for 533 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.53046633 -1321.53351196 -1321.53351196 Force two-norm initial, final = 2.66956 9.77918e-05 Force max component initial, final = 2.2572 6.93992e-05 Final line search alpha, max atom move = 1 6.93992e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1961 | 1.1961 | 1.1961 | 0.0 | 74.43 Neigh | 0.1841 | 0.1841 | 0.1841 | 0.0 | 11.46 Comm | 0.079271 | 0.079271 | 0.079271 | 0.0 | 4.93 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.04 Other | | 0.1467 | | | 9.13 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: 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 = 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 : 534944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534944 -1321.0682 -1321.0682 2203.9671 -1192.2786 1245.066 6559.1139 -1321.0682 0 535000 -1321.0917 -1321.0917 -84.944994 -119.42186 67.565553 -202.97867 -1321.0917 0 535100 -1321.0923 -1321.0923 1.5757984 -4.9108832 7.1944976 2.4437807 -1321.0923 0 535200 -1321.0924 -1321.0924 -3.1267797 4.7225679 -15.160667 1.0577596 -1321.0924 0 535300 -1321.0924 -1321.0924 5.4514273 5.6703604 7.1328986 3.5510228 -1321.0924 0 535400 -1321.0924 -1321.0924 -19.769239 -23.555052 -31.021634 -4.7310324 -1321.0924 0 535500 -1321.0924 -1321.0924 -0.014166682 0.011611599 -0.034254839 -0.019856808 -1321.0924 0 535600 -1321.0924 -1321.0924 0.00025253685 0.0019757474 -0.001476749 0.00025861214 -1321.0924 0 535694 -1321.0924 -1321.0924 -1.1340228e-05 -4.1875643e-05 -1.2529606e-06 9.1079191e-06 -1321.0924 0 Loop time of 2.47252 on 1 procs for 750 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.06819252 -1321.0923577 -1321.0923577 Force two-norm initial, final = 7.17096 1.05211e-07 Force max component initial, final = 6.64301 4.24271e-08 Final line search alpha, max atom move = 1 4.24271e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8127 | 1.8127 | 1.8127 | 0.0 | 73.31 Neigh | 0.28662 | 0.28662 | 0.28662 | 0.0 | 11.59 Comm | 0.12209 | 0.12209 | 0.12209 | 0.0 | 4.94 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.04 Other | | 0.25 | | | 10.11 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: 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 = 177 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535694 -1320.427 -1320.427 3270.0284 -1265.5116 1427.4888 9648.1081 -1320.427 0 535700 -1320.4596 -1320.4596 -291.93689 -959.5793 1010.0216 -926.25296 -1320.4596 0 535800 -1320.4756 -1320.4756 -18.983266 57.601615 -173.46595 58.914542 -1320.4756 0 535900 -1320.4757 -1320.4757 -18.270514 -10.11152 -16.455068 -28.244955 -1320.4757 0 536000 -1320.4757 -1320.4757 1.6712505 2.1129032 -0.78035417 3.6812025 -1320.4757 0 536100 -1320.4757 -1320.4757 -0.65783947 -1.0940393 -1.1269646 0.24748539 -1320.4757 0 536200 -1320.4757 -1320.4757 -0.051135744 -0.082480659 -0.016915364 -0.054011209 -1320.4757 0 536233 -1320.4757 -1320.4757 0.086341471 0.23458679 0.046804733 -0.022367112 -1320.4757 0 Loop time of 1.64203 on 1 procs for 539 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.42702773 -1320.47566176 -1320.47566176 Force two-norm initial, final = 10.3929 0.000244737 Force max component initial, final = 9.7737 0.000237758 Final line search alpha, max atom move = 1 0.000237758 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1031 | 1.1031 | 1.1031 | 0.0 | 67.18 Neigh | 0.30433 | 0.30433 | 0.30433 | 0.0 | 18.53 Comm | 0.06889 | 0.06889 | 0.06889 | 0.0 | 4.20 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.04 Other | | 0.165 | | | 10.05 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: 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 = 173 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 : 536233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536233 -1319.7321 -1319.7321 3594.6979 -1442.6467 1445.0771 10781.663 -1319.7321 0 536300 -1319.7912 -1319.7912 -265.72476 -651.94915 59.519328 -204.74445 -1319.7912 0 536400 -1319.7923 -1319.7923 -38.54435 -41.872408 -48.599487 -25.161156 -1319.7923 0 536500 -1319.7923 -1319.7923 -0.28508998 -14.422312 2.7552481 10.811794 -1319.7923 0 536600 -1319.7923 -1319.7923 -1.0429677 0.47393201 -0.98058961 -2.6222456 -1319.7923 0 536700 -1319.7923 -1319.7923 -0.029959885 0.26380296 -0.47731902 0.1236364 -1319.7923 0 536761 -1319.7923 -1319.7923 0.12295302 -0.33133045 0.44495741 0.2552321 -1319.7923 0 Loop time of 1.7184 on 1 procs for 528 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.73211837 -1319.79232161 -1319.79232161 Force two-norm initial, final = 11.6058 0.000662683 Force max component initial, final = 10.9257 0.000451037 Final line search alpha, max atom move = 1 0.000451037 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2003 | 1.2003 | 1.2003 | 0.0 | 69.85 Neigh | 0.30319 | 0.30319 | 0.30319 | 0.0 | 17.64 Comm | 0.044245 | 0.044245 | 0.044245 | 0.0 | 2.57 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.04 Other | | 0.1698 | | | 9.88 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: 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 = 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 : 536761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536761 -1319.0624 -1319.0624 3600.8187 -1350.0963 1349.8653 10802.687 -1319.0624 0 536800 -1319.1185 -1319.1185 -34.543357 -219.55969 76.652612 39.277004 -1319.1185 0 536900 -1319.1217 -1319.1217 -3.3990611 10.865671 -26.889477 5.8266232 -1319.1217 0 537000 -1319.1218 -1319.1218 2.0419319 -6.3564682 -11.037301 23.519565 -1319.1218 0 537100 -1319.1218 -1319.1218 4.1492598 5.8114624 8.5662333 -1.9299163 -1319.1218 0 537200 -1319.1218 -1319.1218 -1.2396335 0.32703542 -4.0564021 0.010466095 -1319.1218 0 537300 -1319.1218 -1319.1218 0.42764749 1.9200951 -0.31639465 -0.32075799 -1319.1218 0 537400 -1319.1218 -1319.1218 0.055850939 -0.30220565 0.060628492 0.40912997 -1319.1218 0 537500 -1319.1218 -1319.1218 0.0091872551 0.036650739 0.035752485 -0.044841458 -1319.1218 0 537547 -1319.1218 -1319.1218 -0.085967569 0.0035466821 -0.12371154 -0.13773785 -1319.1218 0 Loop time of 3.12781 on 1 procs for 786 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.06238349 -1319.12183719 -1319.12183719 Force two-norm initial, final = 11.5962 0.00021214 Force max component initial, final = 10.9511 0.000139624 Final line search alpha, max atom move = 1 0.000139624 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2626 | 2.2626 | 2.2626 | 0.0 | 72.34 Neigh | 0.40986 | 0.40986 | 0.40986 | 0.0 | 13.10 Comm | 0.096572 | 0.096572 | 0.096572 | 0.0 | 3.09 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.03 Other | | 0.3574 | | | 11.43 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: 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 = 215 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 : 537547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537547 -1318.4637 -1318.4637 3305.7113 -1216.5372 1182.5809 9951.0901 -1318.4637 0 537600 -1318.5115 -1318.5115 -154.0725 -118.31174 -213.78053 -130.12523 -1318.5115 0 537700 -1318.5134 -1318.5134 -26.190236 -45.68885 -35.826122 2.9442635 -1318.5134 0 537800 -1318.5134 -1318.5134 -6.2036244 -5.5423481 -1.7441559 -11.324369 -1318.5134 0 537900 -1318.5134 -1318.5134 2.2805906 2.1046685 3.2813365 1.4557668 -1318.5134 0 538000 -1318.5134 -1318.5134 -0.2188739 -0.68581322 -0.79565144 0.82484295 -1318.5134 0 538100 -1318.5134 -1318.5134 0.14659196 0.46226952 0.023079391 -0.045573025 -1318.5134 0 538200 -1318.5134 -1318.5134 0.02887558 0.028362817 0.024882264 0.033381658 -1318.5134 0 538300 -1318.5134 -1318.5134 -0.0014040282 -0.0013301624 -0.0014111128 -0.0014708093 -1318.5134 0 538400 -1318.5134 -1318.5134 -1.9462045e-06 -2.1409518e-06 -1.0238045e-06 -2.6738573e-06 -1318.5134 0 538422 -1318.5134 -1318.5134 -2.2700909e-08 8.6890876e-08 -2.267891e-08 -1.3231469e-07 -1318.5134 0 Loop time of 2.21821 on 1 procs for 875 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 = -1318.46367714 -1318.51344198 -1318.51344198 Force two-norm initial, final = 10.665 5.2446e-10 Force max component initial, final = 10.0918 1.34181e-10 Final line search alpha, max atom move = 1 1.34181e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6385 | 1.6385 | 1.6385 | 0.0 | 73.87 Neigh | 0.2818 | 0.2818 | 0.2818 | 0.0 | 12.70 Comm | 0.087552 | 0.087552 | 0.087552 | 0.0 | 3.95 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 0.05 Other | | 0.2089 | | | 9.42 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 151 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 : 538422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538422 -1317.9553 -1317.9553 2845.0412 -1036.979 977.2485 8594.854 -1317.9553 0 538500 -1317.9916 -1317.9916 -229.78246 -451.97444 -132.40439 -104.96855 -1317.9916 0 538600 -1317.9923 -1317.9923 21.007083 -6.3611564 24.043936 45.338468 -1317.9923 0 538700 -1317.9924 -1317.9924 -1.0360597 1.4838472 -2.4672224 -2.1248039 -1317.9924 0 538800 -1317.9924 -1317.9924 -0.78612509 -2.1469533 -1.9420806 1.7306587 -1317.9924 0 538900 -1317.9924 -1317.9924 1.4728047 0.20972453 2.4310445 1.7776452 -1317.9924 0 539000 -1317.9924 -1317.9924 -0.26862802 0.22358545 0.22465937 -1.2541289 -1317.9924 0 539100 -1317.9924 -1317.9924 0.037431624 -0.24751797 0.31492429 0.044888552 -1317.9924 0 539200 -1317.9924 -1317.9924 4.3698013e-05 -0.00021775628 -0.00097936174 0.0013282121 -1317.9924 0 539300 -1317.9924 -1317.9924 3.5667298e-08 8.0014137e-08 -1.7656029e-09 2.8753361e-08 -1317.9924 0 539309 -1317.9924 -1317.9924 -5.5716169e-08 -5.538115e-08 -5.9993286e-08 -5.1774071e-08 -1317.9924 0 Loop time of 1.94486 on 1 procs for 887 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.95526364 -1317.99236182 -1317.99236182 Force two-norm initial, final = 9.20021 1.38841e-10 Force max component initial, final = 8.71957 6.08813e-11 Final line search alpha, max atom move = 1 6.08813e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4379 | 1.4379 | 1.4379 | 0.0 | 73.93 Neigh | 0.25374 | 0.25374 | 0.25374 | 0.0 | 13.05 Comm | 0.07129 | 0.07129 | 0.07129 | 0.0 | 3.67 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.06 Other | | 0.1805 | | | 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 191 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 : 539309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539309 -1317.5467 -1317.5467 2297.3381 -846.98586 777.04851 6961.9516 -1317.5467 0 539400 -1317.5709 -1317.5709 161.24352 113.42957 120.19007 250.11092 -1317.5709 0 539500 -1317.5712 -1317.5712 49.221625 24.201426 35.07647 88.386979 -1317.5712 0 539600 -1317.5712 -1317.5712 -3.340673 -2.0754216 -5.2343884 -2.712209 -1317.5712 0 539700 -1317.5712 -1317.5712 -3.5047971 -9.237876 -8.1589786 6.8824632 -1317.5712 0 539800 -1317.5712 -1317.5712 1.9432616 2.5830249 0.85997798 2.3867819 -1317.5712 0 539900 -1317.5712 -1317.5712 0.069642046 0.087186571 0.049943784 0.071795782 -1317.5712 0 540000 -1317.5712 -1317.5712 0.015117445 0.013518482 0.017431568 0.014402285 -1317.5712 0 540084 -1317.5712 -1317.5712 1.5838907e-07 -2.2131739e-06 2.9894711e-06 -3.0112996e-07 -1317.5712 0 Loop time of 1.92139 on 1 procs for 775 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.54665815 -1317.57119571 -1317.57119571 Force two-norm initial, final = 7.4497 4.42639e-09 Force max component initial, final = 7.06526 3.03456e-09 Final line search alpha, max atom move = 1 3.03456e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4071 | 1.4071 | 1.4071 | 0.0 | 73.23 Neigh | 0.25653 | 0.25653 | 0.25653 | 0.0 | 13.35 Comm | 0.065222 | 0.065222 | 0.065222 | 0.0 | 3.39 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.06 Other | | 0.1913 | | | 9.95 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 203 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 : 540084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540084 -1317.24 -1317.24 1712.4329 -661.80605 568.90963 5230.195 -1317.24 0 540100 -1317.2522 -1317.2522 189.93134 1749.8083 -1136.1513 -43.86303 -1317.2522 0 540200 -1317.254 -1317.254 87.065799 173.02224 7.8688647 80.306289 -1317.254 0 540300 -1317.254 -1317.254 0.82219739 -11.421623 8.965244 4.9229709 -1317.254 0 540400 -1317.254 -1317.254 0.31113118 3.4514903 -0.82552434 -1.6925724 -1317.254 0 540500 -1317.254 -1317.254 -0.20696578 -0.48982837 -0.3779696 0.24690064 -1317.254 0 540600 -1317.254 -1317.254 0.089614937 0.065238762 0.044326898 0.15927915 -1317.254 0 540700 -1317.254 -1317.254 0.038414535 -0.022026552 0.07853052 0.058739636 -1317.254 0 540800 -1317.254 -1317.254 0.0074245489 0.0065945458 0.018025699 -0.0023465983 -1317.254 0 540900 -1317.254 -1317.254 4.1755885e-06 1.446784e-05 1.2439279e-05 -1.4380354e-05 -1317.254 0 540945 -1317.254 -1317.254 -4.5695885e-06 -1.8540319e-05 -4.3918313e-06 9.2233845e-06 -1317.254 0 Loop time of 2.93493 on 1 procs for 861 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.24004442 -1317.25403568 -1317.25403568 Force two-norm initial, final = 5.59658 3.25393e-08 Force max component initial, final = 5.30923 1.88249e-08 Final line search alpha, max atom move = 1 1.88249e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.043 | 2.043 | 2.043 | 0.0 | 69.61 Neigh | 0.56379 | 0.56379 | 0.56379 | 0.0 | 19.21 Comm | 0.096676 | 0.096676 | 0.096676 | 0.0 | 3.29 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.04 Other | | 0.2302 | | | 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 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 : 540945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540945 -1317.0367 -1317.0367 1175.0392 -480.87551 399.98153 3606.0115 -1317.0367 0 541000 -1317.0428 -1317.0428 5.9307489 251.38203 38.415577 -272.00536 -1317.0428 0 541100 -1317.0431 -1317.0431 -3.9704683 -5.4963422 -5.246164 -1.1688986 -1317.0431 0 541200 -1317.0431 -1317.0431 -1.3361966 -4.0679895 2.5807228 -2.5213231 -1317.0431 0 541300 -1317.0431 -1317.0431 0.97094559 1.237931 0.67468418 1.0002216 -1317.0431 0 541400 -1317.0431 -1317.0431 0.00036160405 0.0084799786 -0.04682135 0.039426183 -1317.0431 0 541433 -1317.0431 -1317.0431 -0.00090277466 0.004156612 -0.0093737741 0.0025088381 -1317.0431 0 Loop time of 1.17195 on 1 procs for 488 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 = -1317.03672096 -1317.04310075 -1317.04310075 Force two-norm initial, final = 3.85183 1.14534e-05 Force max component initial, final = 3.66126 9.51863e-06 Final line search alpha, max atom move = 1 9.51863e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83705 | 0.83705 | 0.83705 | 0.0 | 71.42 Neigh | 0.19744 | 0.19744 | 0.19744 | 0.0 | 16.85 Comm | 0.035188 | 0.035188 | 0.035188 | 0.0 | 3.00 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.05 Other | | 0.1016 | | | 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: 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 = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541433 -1316.9363 -1316.9363 582.51954 -150.53296 161.82226 1736.2693 -1316.9363 0 541500 -1316.9378 -1316.9378 -30.50789 -50.645762 11.976362 -52.854268 -1316.9378 0 541600 -1316.9378 -1316.9378 -9.5653085 -19.525991 5.2967472 -14.466682 -1316.9378 0 541700 -1316.9379 -1316.9379 0.69788165 1.0428677 0.20639501 0.84438223 -1316.9379 0 541800 -1316.9379 -1316.9379 -0.49131538 0.014610893 -1.2813874 -0.2071696 -1316.9379 0 541900 -1316.9379 -1316.9379 0.12974592 0.13295575 0.10585217 0.15042983 -1316.9379 0 542000 -1316.9379 -1316.9379 0.15806259 0.20745692 0.13438432 0.13234653 -1316.9379 0 542100 -1316.9379 -1316.9379 -0.0095775002 0.054048315 0.0016157358 -0.084396551 -1316.9379 0 542200 -1316.9379 -1316.9379 -0.094172934 -0.072904691 -0.06912747 -0.14048664 -1316.9379 0 542300 -1316.9379 -1316.9379 -3.9442491e-05 -0.00045866953 -0.00060777071 0.00094811277 -1316.9379 0 542366 -1316.9379 -1316.9379 -2.9956831e-07 -1.6684938e-06 1.8158369e-06 -1.046048e-06 -1316.9379 0 Loop time of 2.57793 on 1 procs for 933 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 = -1316.9362587 -1316.93785031 -1316.93785031 Force two-norm initial, final = 1.84698 9.31485e-09 Force max component initial, final = 1.76312 2.08224e-09 Final line search alpha, max atom move = 1 2.08224e-09 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0128 | 2.0128 | 2.0128 | 0.0 | 78.08 Neigh | 0.16938 | 0.16938 | 0.16938 | 0.0 | 6.57 Comm | 0.083397 | 0.083397 | 0.083397 | 0.0 | 3.24 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.04 Other | | 0.311 | | | 12.06 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: 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 = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542366 -1316.9377 -1316.9377 -48.923546 -39.932096 -58.629639 -48.208903 -1316.9377 0 542400 -1316.9377 -1316.9377 4.364607 6.2994636 0.32461487 6.4697425 -1316.9377 0 542500 -1316.9377 -1316.9377 0.1192606 0.096516871 0.18585707 0.075407865 -1316.9377 0 542600 -1316.9377 -1316.9377 -0.046599957 -0.08534154 -0.047778588 -0.0066797425 -1316.9377 0 542640 -1316.9377 -1316.9377 -0.027536951 0.0019357239 -0.026299352 -0.058247224 -1316.9377 0 Loop time of 0.55418 on 1 procs for 274 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.93768148 -1316.93768191 -1316.93768191 Force two-norm initial, final = 0.0871848 9.42548e-05 Force max component initial, final = 0.0595409 5.91524e-05 Final line search alpha, max atom move = 1 5.91524e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47872 | 0.47872 | 0.47872 | 0.0 | 86.38 Neigh | 0.0037847 | 0.0037847 | 0.0037847 | 0.0 | 0.68 Comm | 0.026153 | 0.026153 | 0.026153 | 0.0 | 4.72 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.06 Other | | 0.04513 | | | 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542640 -1317.0416 -1317.0416 -551.02115 243.78015 -208.81826 -1688.0253 -1317.0416 0 542700 -1317.043 -1317.043 -181.307 -100.25437 -185.89971 -257.76692 -1317.043 0 542800 -1317.0431 -1317.0431 0.93521079 1.4134577 5.691218 -4.2990434 -1317.0431 0 542900 -1317.0431 -1317.0431 1.1241218 0.78767 0.979129 1.6055665 -1317.0431 0 543000 -1317.0431 -1317.0431 -0.13018515 -0.28754505 -0.10847976 0.0054693518 -1317.0431 0 543061 -1317.0431 -1317.0431 -0.0097970404 -0.04789589 0.014815687 0.0036890821 -1317.0431 0 Loop time of 0.784351 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 = -1317.04155368 -1317.04305984 -1317.04305984 Force two-norm initial, final = 1.80961 6.06918e-05 Force max component initial, final = 1.71425 4.86362e-05 Final line search alpha, max atom move = 1 4.86362e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56292 | 0.56292 | 0.56292 | 0.0 | 71.77 Neigh | 0.1145 | 0.1145 | 0.1145 | 0.0 | 14.60 Comm | 0.031421 | 0.031421 | 0.031421 | 0.0 | 4.01 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.06 Other | | 0.07489 | | | 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: 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 = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543061 -1317.2479 -1317.2479 -1099.9794 433.46717 -359.44117 -3373.9642 -1317.2479 0 543100 -1317.2536 -1317.2536 42.367427 55.405852 49.80806 21.888368 -1317.2536 0 543200 -1317.2539 -1317.2539 4.237401 1.961745 6.0203757 4.7300822 -1317.2539 0 543300 -1317.2539 -1317.2539 1.0181102 2.3382952 2.9219174 -2.2058819 -1317.2539 0 543400 -1317.2539 -1317.2539 0.47611931 1.3329034 -0.69828901 0.79374358 -1317.2539 0 543436 -1317.2539 -1317.2539 -0.062170564 0.083692452 -0.52717121 0.25696707 -1317.2539 0 Loop time of 1.0447 on 1 procs for 375 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.24789473 -1317.25392045 -1317.25392045 Force two-norm initial, final = 3.60105 0.000684049 Force max component initial, final = 3.42615 0.000535256 Final line search alpha, max atom move = 1 0.000535256 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75928 | 0.75928 | 0.75928 | 0.0 | 72.68 Neigh | 0.15376 | 0.15376 | 0.15376 | 0.0 | 14.72 Comm | 0.050631 | 0.050631 | 0.050631 | 0.0 | 4.85 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.05 Other | | 0.08044 | | | 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: 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 = 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 : 543436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543436 -1317.5571 -1317.5571 -1577.7786 598.21553 -515.76243 -4815.7888 -1317.5571 0 543500 -1317.5698 -1317.5698 -207.93287 -80.947153 -440.13767 -102.71378 -1317.5698 0 543600 -1317.5702 -1317.5702 -25.679161 6.9849082 -63.170865 -20.851525 -1317.5702 0 543700 -1317.5702 -1317.5702 -12.681604 1.2663997 -20.813056 -18.498155 -1317.5702 0 543800 -1317.5702 -1317.5702 0.20372923 -0.11661703 2.51762 -1.7898153 -1317.5702 0 543900 -1317.5702 -1317.5702 -2.1058691 -2.2008608 -0.78817901 -3.3285675 -1317.5702 0 544000 -1317.5702 -1317.5702 -0.011432323 -0.018353974 0.022647115 -0.038590111 -1317.5702 0 544100 -1317.5702 -1317.5702 0.00093683265 8.7571529e-05 0.0011562944 0.001566632 -1317.5702 0 544200 -1317.5702 -1317.5702 2.3101915e-06 2.7156157e-06 3.7258469e-06 4.8911194e-07 -1317.5702 0 544247 -1317.5702 -1317.5702 -6.0877273e-08 -7.7765507e-08 -1.4679701e-08 -9.0186611e-08 -1317.5702 0 Loop time of 2.81647 on 1 procs for 811 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.55707756 -1317.57020289 -1317.57020289 Force two-norm initial, final = 5.14955 1.51484e-10 Force max component initial, final = 4.88958 9.15692e-11 Final line search alpha, max atom move = 1 9.15692e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0139 | 2.0139 | 2.0139 | 0.0 | 71.50 Neigh | 0.47079 | 0.47079 | 0.47079 | 0.0 | 16.72 Comm | 0.095772 | 0.095772 | 0.095772 | 0.0 | 3.40 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.03 Other | | 0.2349 | | | 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: 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 = 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 : 544247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544247 -1317.968 -1317.968 -2091.5385 706.45937 -700.58599 -6280.4888 -1317.968 0 544300 -1317.9898 -1317.9898 -54.514599 -103.64962 -58.11684 -1.777334 -1317.9898 0 544400 -1317.9907 -1317.9907 14.740534 -8.2639024 32.521937 19.963568 -1317.9907 0 544500 -1317.9908 -1317.9908 6.6245028 -1.1033793 10.166378 10.810509 -1317.9908 0 544600 -1317.9908 -1317.9908 -0.93463686 -28.770907 16.453681 9.5133148 -1317.9908 0 544700 -1317.9908 -1317.9908 0.42291656 0.34359933 0.52105251 0.40409783 -1317.9908 0 544800 -1317.9908 -1317.9908 0.009743026 0.11328765 0.044776405 -0.12883497 -1317.9908 0 544900 -1317.9908 -1317.9908 -0.0091528878 0.0027941518 -0.01265806 -0.017594756 -1317.9908 0 545000 -1317.9908 -1317.9908 -5.4640281e-05 -0.0019682756 -0.0024229052 0.0042272599 -1317.9908 0 545100 -1317.9908 -1317.9908 3.9314692e-08 2.0302189e-07 -2.8901376e-08 -5.6176442e-08 -1317.9908 0 545144 -1317.9908 -1317.9908 1.5769668e-08 3.5479498e-08 1.8386785e-08 -6.5572774e-09 -1317.9908 0 Loop time of 2.85299 on 1 procs for 897 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.96800794 -1317.99076051 -1317.99076051 Force two-norm initial, final = 6.71094 5.72413e-11 Force max component initial, final = 6.37542 3.60047e-11 Final line search alpha, max atom move = 1 3.60047e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8936 | 1.8936 | 1.8936 | 0.0 | 66.37 Neigh | 0.54953 | 0.54953 | 0.54953 | 0.0 | 19.26 Comm | 0.091844 | 0.091844 | 0.091844 | 0.0 | 3.22 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.04 Other | | 0.3165 | | | 11.10 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 = 286 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 : 545144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545144 -1318.4776 -1318.4776 -2458.3168 943.48924 -799.25294 -7519.1866 -1318.4776 0 545200 -1318.51 -1318.51 -25.347186 -37.128724 -49.81353 10.900695 -1318.51 0 545300 -1318.5113 -1318.5113 6.9863763 23.331005 -3.6145895 1.2427135 -1318.5113 0 545400 -1318.5113 -1318.5113 -3.990094 -9.2244684 -4.6594242 1.9136107 -1318.5113 0 545500 -1318.5113 -1318.5113 0.402101 1.606201 2.732194 -3.1320921 -1318.5113 0 545600 -1318.5113 -1318.5113 -0.51031734 1.1342577 -3.765785 1.1005753 -1318.5113 0 545700 -1318.5113 -1318.5113 0.022238952 0.064484984 0.075633027 -0.073401155 -1318.5113 0 545800 -1318.5113 -1318.5113 0.0052678923 0.005463346 0.0036473412 0.0066929896 -1318.5113 0 545900 -1318.5113 -1318.5113 7.2514267e-05 0.00010234898 0.00010198109 1.3212738e-05 -1318.5113 0 545981 -1318.5113 -1318.5113 2.308536e-07 6.1051499e-07 -3.5506579e-07 4.3711161e-07 -1318.5113 0 Loop time of 2.39938 on 1 procs for 837 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 = -1318.47763167 -1318.51129989 -1318.51129989 Force two-norm initial, final = 8.04807 8.82717e-10 Force max component initial, final = 7.63077 6.19341e-10 Final line search alpha, max atom move = 1 6.19341e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7301 | 1.7301 | 1.7301 | 0.0 | 72.11 Neigh | 0.41106 | 0.41106 | 0.41106 | 0.0 | 17.13 Comm | 0.078872 | 0.078872 | 0.078872 | 0.0 | 3.29 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.05 Other | | 0.178 | | | 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 228 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 : 545981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545981 -1319.0746 -1319.0746 -2844.398 1042.0859 -965.71284 -8609.5671 -1319.0746 0 546000 -1319.113 -1319.113 766.91817 2461.6798 -45.414081 -115.51123 -1319.113 0 546100 -1319.1193 -1319.1193 -158.40571 -57.526093 -340.03902 -77.652017 -1319.1193 0 546200 -1319.1195 -1319.1195 4.408897 -0.55441339 -0.052710891 13.833815 -1319.1195 0 546300 -1319.1195 -1319.1195 -0.93925854 1.7544023 -5.6760145 1.1038366 -1319.1195 0 546400 -1319.1195 -1319.1195 0.11525802 -0.063789545 0.081939581 0.32762401 -1319.1195 0 546500 -1319.1195 -1319.1195 0.020781065 0.025601548 0.0066965436 0.030045105 -1319.1195 0 546600 -1319.1195 -1319.1195 -0.0050635555 -0.0086497804 -0.0036931888 -0.0028476973 -1319.1195 0 546700 -1319.1195 -1319.1195 -1.5422579e-05 -0.00011383977 9.2645699e-05 -2.5073671e-05 -1319.1195 0 546784 -1319.1195 -1319.1195 2.6283089e-09 1.2196565e-08 -1.0940953e-09 -3.217543e-09 -1319.1195 0 Loop time of 1.83921 on 1 procs for 803 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.07461942 -1319.11947334 -1319.11947334 Force two-norm initial, final = 9.21631 3.11984e-11 Force max component initial, final = 8.73456 1.23681e-11 Final line search alpha, max atom move = 1 1.23681e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.31 | 1.31 | 1.31 | 0.0 | 71.23 Neigh | 0.30879 | 0.30879 | 0.30879 | 0.0 | 16.79 Comm | 0.062646 | 0.062646 | 0.062646 | 0.0 | 3.41 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.06 Other | | 0.1565 | | | 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: 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 = 232 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 : 546784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546784 -1319.7363 -1319.7363 -3145.3825 1087.4443 -1133.9915 -9389.6002 -1319.7363 0 546800 -1319.7824 -1319.7824 -686.99905 -514.28576 -986.03898 -560.67241 -1319.7824 0 546900 -1319.7892 -1319.7892 -111.48664 -247.3523 74.963983 -162.0716 -1319.7892 0 547000 -1319.7898 -1319.7898 0.23730512 -4.6305732 -4.6591675 10.001656 -1319.7898 0 547100 -1319.7898 -1319.7898 -4.9256143 -9.3213264 -8.0291851 2.5736685 -1319.7898 0 547200 -1319.7898 -1319.7898 -0.59199008 0.25931964 -1.2685307 -0.76675917 -1319.7898 0 547300 -1319.7898 -1319.7898 -0.71666157 -0.82922918 -0.97646605 -0.34428947 -1319.7898 0 547400 -1319.7898 -1319.7898 0.015832739 0.039519351 0.022102784 -0.014123918 -1319.7898 0 547500 -1319.7898 -1319.7898 0.15689538 0.11088289 0.024392287 0.33541097 -1319.7898 0 547600 -1319.7898 -1319.7898 0.0001250662 -0.00038076635 0.00073416371 2.1801249e-05 -1319.7898 0 547670 -1319.7898 -1319.7898 3.5827519e-06 -1.3640328e-05 -2.5228258e-06 2.6911409e-05 -1319.7898 0 Loop time of 2.93804 on 1 procs for 886 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 = -1319.7362888 -1319.78984962 -1319.78984962 Force two-norm initial, final = 10.0499 3.29483e-08 Force max component initial, final = 9.52246 2.72935e-08 Final line search alpha, max atom move = 1 2.72935e-08 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8831 | 1.8831 | 1.8831 | 0.0 | 64.09 Neigh | 0.61895 | 0.61895 | 0.61895 | 0.0 | 21.07 Comm | 0.16942 | 0.16942 | 0.16942 | 0.0 | 5.77 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.04 Other | | 0.2652 | | | 9.03 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: 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 = 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 : 547670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547670 -1320.4196 -1320.4196 -3129.9821 1140.6751 -1219.069 -9311.5524 -1320.4196 0 547700 -1320.4694 -1320.4694 1504.6162 3515.2472 1829.6631 -831.06184 -1320.4694 0 547800 -1320.4739 -1320.4739 -84.136523 6.5885005 -125.13454 -133.86353 -1320.4739 0 547900 -1320.474 -1320.474 -2.2541231 -1.8008084 -6.869335 1.9077743 -1320.474 0 548000 -1320.474 -1320.474 2.5479441 -0.30357258 7.9727517 -0.025346872 -1320.474 0 548100 -1320.474 -1320.474 -0.42237313 -0.49989257 1.5260547 -2.2932815 -1320.474 0 548200 -1320.474 -1320.474 -0.90223236 -0.58371522 -1.6096163 -0.51336557 -1320.474 0 548300 -1320.474 -1320.474 0.059891196 -0.011958651 -0.068104771 0.25973701 -1320.474 0 548400 -1320.474 -1320.474 -0.1125303 -0.2854632 -0.19404856 0.14192086 -1320.474 0 548450 -1320.474 -1320.474 -0.055513332 -0.05221955 -0.058813046 -0.055507401 -1320.474 0 Loop time of 2.09031 on 1 procs for 780 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.41960936 -1320.47396316 -1320.47396316 Force two-norm initial, final = 9.99777 0.000102983 Force max component initial, final = 9.43957 5.96035e-05 Final line search alpha, max atom move = 1 5.96035e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.552 | 1.552 | 1.552 | 0.0 | 74.25 Neigh | 0.26704 | 0.26704 | 0.26704 | 0.0 | 12.77 Comm | 0.066809 | 0.066809 | 0.066809 | 0.0 | 3.20 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.05 Other | | 0.2032 | | | 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: 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 = 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 : 548450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548450 -1321.0476 -1321.0476 -2839.4268 1099.7836 -1256.5591 -8361.5049 -1321.0476 0 548500 -1321.0901 -1321.0901 127.96975 79.41407 195.9212 108.57397 -1321.0901 0 548600 -1321.0919 -1321.0919 -20.934676 -17.907463 -26.698964 -18.197601 -1321.0919 0 548700 -1321.092 -1321.092 13.196495 -1.5080755 37.414823 3.6827381 -1321.092 0 548800 -1321.092 -1321.092 1.318366 -9.5527482 5.7965322 7.7113141 -1321.092 0 548900 -1321.092 -1321.092 -3.5755242 -0.55962527 -5.7455012 -4.4214463 -1321.092 0 548984 -1321.092 -1321.092 0.05302799 0.0061427791 0.088523645 0.064417546 -1321.092 0 Loop time of 2.15527 on 1 procs for 534 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 = -1321.04764503 -1321.09199738 -1321.09199738 Force two-norm initial, final = 9.01267 0.000127068 Force max component initial, final = 8.47324 8.96842e-05 Final line search alpha, max atom move = 1 8.96842e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5063 | 1.5063 | 1.5063 | 0.0 | 69.89 Neigh | 0.4289 | 0.4289 | 0.4289 | 0.0 | 19.90 Comm | 0.084682 | 0.084682 | 0.084682 | 0.0 | 3.93 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.03 Other | | 0.1346 | | | 6.25 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: 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 = 262 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 : 548984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548984 -1321.5133 -1321.5133 -2064.4984 987.02359 -1126.5471 -6053.9716 -1321.5133 0 549000 -1321.5333 -1321.5333 -416.43508 -68.310946 -652.66959 -528.3247 -1321.5333 0 549100 -1321.5363 -1321.5363 -29.94812 -25.385518 -36.660705 -27.798137 -1321.5363 0 549200 -1321.5364 -1321.5364 -2.6021353 -2.9613339 2.7388598 -7.5839319 -1321.5364 0 549300 -1321.5364 -1321.5364 -0.83549159 25.195767 -7.9100061 -19.792236 -1321.5364 0 549400 -1321.5364 -1321.5364 0.50240564 1.1349494 -0.47965519 0.85192268 -1321.5364 0 549500 -1321.5364 -1321.5364 0.21514464 0.19344596 0.0023339637 0.44965399 -1321.5364 0 549600 -1321.5364 -1321.5364 -0.20933914 -0.70686147 0.19928378 -0.12043973 -1321.5364 0 549628 -1321.5364 -1321.5364 0.11525428 0.049370918 0.66235205 -0.36596012 -1321.5364 0 Loop time of 1.29526 on 1 procs for 644 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.51332675 -1321.53641684 -1321.53641684 Force two-norm initial, final = 6.59049 0.000812051 Force max component initial, final = 6.1328 0.000670879 Final line search alpha, max atom move = 1 0.000670879 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95286 | 0.95286 | 0.95286 | 0.0 | 73.57 Neigh | 0.17928 | 0.17928 | 0.17928 | 0.0 | 13.84 Comm | 0.046408 | 0.046408 | 0.046408 | 0.0 | 3.58 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.06 Other | | 0.1158 | | | 8.94 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: 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 = 170 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549628 -1321.6933 -1321.6933 -724.33143 859.39787 -813.52831 -2218.8639 -1321.6933 0 549700 -1321.6964 -1321.6964 29.202495 -37.545504 70.777708 54.375283 -1321.6964 0 549800 -1321.6965 -1321.6965 -0.67174189 2.0781479 -3.5628797 -0.53049391 -1321.6965 0 549900 -1321.6965 -1321.6965 -4.058424 -2.8443267 -4.363047 -4.9678981 -1321.6965 0 550000 -1321.6965 -1321.6965 -0.073341962 -0.03074539 -0.052523247 -0.13675725 -1321.6965 0 550004 -1321.6965 -1321.6965 -0.022051367 0.0030290029 0.087468854 -0.15665196 -1321.6965 0 Loop time of 0.660046 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.69329752 -1321.69645653 -1321.69645653 Force two-norm initial, final = 2.64281 0.00019214 Force max component initial, final = 2.24724 0.000158659 Final line search alpha, max atom move = 1 0.000158659 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46283 | 0.46283 | 0.46283 | 0.0 | 70.12 Neigh | 0.11165 | 0.11165 | 0.11165 | 0.0 | 16.92 Comm | 0.026746 | 0.026746 | 0.026746 | 0.0 | 4.05 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.06 Other | | 0.05828 | | | 8.83 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: 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 = 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 : 550004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550004 -1321.5095 -1321.5095 916.6395 551.75706 -382.45691 2580.6183 -1321.5095 0 550100 -1321.5134 -1321.5134 -9.3637075 -7.3785181 -0.68316558 -20.029439 -1321.5134 0 550200 -1321.5134 -1321.5134 -14.923234 -21.728681 -3.1098715 -19.931151 -1321.5134 0 550300 -1321.5134 -1321.5134 2.7215228 5.0207159 3.1182327 0.025619729 -1321.5134 0 550400 -1321.5134 -1321.5134 0.12816918 -0.07215026 0.029868456 0.42678933 -1321.5134 0 550500 -1321.5134 -1321.5134 0.0010664865 0.0013316432 0.0010102133 0.00085760314 -1321.5134 0 550600 -1321.5134 -1321.5134 0.00010894142 -0.00012693647 0.00045047447 3.2862446e-06 -1321.5134 0 550700 -1321.5134 -1321.5134 5.0809909e-07 1.3527294e-06 2.2566751e-07 -5.4099636e-08 -1321.5134 0 550765 -1321.5134 -1321.5134 3.5319152e-07 1.9796324e-07 3.1123763e-08 8.3048755e-07 -1321.5134 0 Loop time of 1.47517 on 1 procs for 761 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.50953131 -1321.51338584 -1321.51338584 Force two-norm initial, final = 2.81806 9.25931e-10 Force max component initial, final = 2.61341 8.41023e-10 Final line search alpha, max atom move = 1 8.41023e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1368 | 1.1368 | 1.1368 | 0.0 | 77.06 Neigh | 0.13061 | 0.13061 | 0.13061 | 0.0 | 8.85 Comm | 0.06222 | 0.06222 | 0.06222 | 0.0 | 4.22 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.06 Other | | 0.1445 | | | 9.80 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: 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 = 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 : 550765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550765 -1320.9887 -1320.9887 2569.388 229.658 85.924089 7392.582 -1320.9887 0 550800 -1321.0167 -1321.0167 -274.86092 -1431.7738 -426.40712 1033.5981 -1321.0167 0 550900 -1321.0186 -1321.0186 -47.137339 -58.351552 -122.29958 39.239119 -1321.0186 0 551000 -1321.0187 -1321.0187 17.864821 18.890352 6.9309429 27.773167 -1321.0187 0 551100 -1321.0187 -1321.0187 2.036471 1.5167619 1.7215772 2.871074 -1321.0187 0 551200 -1321.0187 -1321.0187 1.0179474 0.90172706 0.43612773 1.7159875 -1321.0187 0 551300 -1321.0187 -1321.0187 0.066701597 -0.99807086 -0.94912698 2.1473026 -1321.0187 0 551400 -1321.0187 -1321.0187 0.14541515 0.10100754 0.13562189 0.19961603 -1321.0187 0 551500 -1321.0187 -1321.0187 -0.11647979 -0.14929742 -0.046914911 -0.15322703 -1321.0187 0 551600 -1321.0187 -1321.0187 2.0695974e-06 -0.00010642508 0.00057050796 -0.00045787409 -1321.0187 0 551685 -1321.0187 -1321.0187 9.3960296e-07 1.2943461e-06 1.9061996e-06 -3.8173679e-07 -1321.0187 0 Loop time of 1.73847 on 1 procs for 920 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.98874997 -1321.01867866 -1321.01867866 Force two-norm initial, final = 7.83678 4.21081e-09 Force max component initial, final = 7.48723 1.93107e-09 Final line search alpha, max atom move = 1 1.93107e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2891 | 1.2891 | 1.2891 | 0.0 | 74.15 Neigh | 0.21485 | 0.21485 | 0.21485 | 0.0 | 12.36 Comm | 0.077902 | 0.077902 | 0.077902 | 0.0 | 4.48 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.06 Other | | 0.1553 | | | 8.93 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: 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 = 204 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 : 551685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551685 -1320.2516 -1320.2516 3740.5708 -255.37589 448.3507 11028.737 -1320.2516 0 551700 -1320.3049 -1320.3049 -3015.7836 1279.8529 -6348.0761 -3979.1275 -1320.3049 0 551800 -1320.3143 -1320.3143 96.781131 119.11989 -243.24867 414.47218 -1320.3143 0 551900 -1320.3146 -1320.3146 -15.100087 12.04348 -22.489673 -34.854066 -1320.3146 0 552000 -1320.3147 -1320.3147 -3.3829514 -11.527589 14.040267 -12.661532 -1320.3147 0 552100 -1320.3147 -1320.3147 -3.1350121 -3.2485283 -2.6523862 -3.5041219 -1320.3147 0 552200 -1320.3147 -1320.3147 -0.48991462 -0.59874292 -0.34278647 -0.52821448 -1320.3147 0 552300 -1320.3147 -1320.3147 0.023464614 0.043854197 0.0075268083 0.019012837 -1320.3147 0 552307 -1320.3147 -1320.3147 -0.0014274791 0.034660232 -0.025486971 -0.013455698 -1320.3147 0 Loop time of 1.78434 on 1 procs for 622 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.2516208 -1320.31467273 -1320.31467273 Force two-norm initial, final = 11.6895 0.000190134 Force max component initial, final = 11.1728 3.93661e-05 Final line search alpha, max atom move = 1 3.93661e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0563 | 1.0563 | 1.0563 | 0.0 | 59.20 Neigh | 0.45537 | 0.45537 | 0.45537 | 0.0 | 25.52 Comm | 0.080446 | 0.080446 | 0.080446 | 0.0 | 4.51 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.04 Other | | 0.1913 | | | 10.72 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: 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 = 284 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 : 552307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552307 -1319.4334 -1319.4334 4365.4908 -488.49424 655.21948 12929.747 -1319.4334 0 552400 -1319.5166 -1319.5166 752.99141 1385.4115 659.02864 214.53409 -1319.5166 0 552500 -1319.5172 -1319.5172 -0.70410303 10.498198 -1.9578975 -10.65261 -1319.5172 0 552600 -1319.5172 -1319.5172 1.1567779 1.0779188 1.8930785 0.49933648 -1319.5172 0 552700 -1319.5172 -1319.5172 0.25914449 -0.62155328 1.7846191 -0.38563231 -1319.5172 0 552800 -1319.5172 -1319.5172 1.727664 -0.17391163 5.5986495 -0.2417459 -1319.5172 0 552888 -1319.5172 -1319.5172 -0.41935175 -0.35324064 -0.056544107 -0.84827051 -1319.5172 0 Loop time of 1.24091 on 1 procs for 581 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.43342428 -1319.51716843 -1319.51716843 Force two-norm initial, final = 13.7095 0.00094109 Force max component initial, final = 13.1037 0.000859621 Final line search alpha, max atom move = 1 0.000859621 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82821 | 0.82821 | 0.82821 | 0.0 | 66.74 Neigh | 0.26061 | 0.26061 | 0.26061 | 0.0 | 21.00 Comm | 0.044781 | 0.044781 | 0.044781 | 0.0 | 3.61 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.05 Other | | 0.1065 | | | 8.58 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: 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 = 195 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 : 552888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552888 -1318.6297 -1318.6297 4399.729 -787.10424 722.40915 13263.882 -1318.6297 0 552900 -1318.6999 -1318.6999 -66.380286 -361.73831 281.14899 -118.55154 -1318.6999 0 553000 -1318.7159 -1318.7159 12.250491 6.7901221 -19.464793 49.426144 -1318.7159 0 553100 -1318.7163 -1318.7163 7.5200942 65.612652 -14.928434 -28.123935 -1318.7163 0 553200 -1318.7163 -1318.7163 -7.5441736 -9.4648647 -4.0597512 -9.1079049 -1318.7163 0 553300 -1318.7163 -1318.7163 0.074120196 -0.005700848 0.11228532 0.11577612 -1318.7163 0 553400 -1318.7163 -1318.7163 0.19863615 -0.013667828 0.25861094 0.35096534 -1318.7163 0 553500 -1318.7163 -1318.7163 0.32029104 0.42679803 0.61105623 -0.07698113 -1318.7163 0 553600 -1318.7163 -1318.7163 -0.14764668 -0.48677818 0.26927453 -0.22543639 -1318.7163 0 553700 -1318.7163 -1318.7163 0.0048181568 0.012368456 -0.007850607 0.0099366212 -1318.7163 0 553800 -1318.7163 -1318.7163 3.9111595e-06 -5.8920576e-05 3.4154129e-05 3.6499926e-05 -1318.7163 0 553900 -1318.7163 -1318.7163 2.3283291e-07 1.5601366e-07 7.5337619e-08 4.6714745e-07 -1318.7163 0 553934 -1318.7163 -1318.7163 -5.9165537e-08 -7.3254884e-08 -5.3597924e-08 -5.0643804e-08 -1318.7163 0 Loop time of 2.53431 on 1 procs for 1046 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.62970872 -1318.71632522 -1318.71632522 Force two-norm initial, final = 14.0755 1.52495e-10 Force max component initial, final = 13.4484 7.43174e-11 Final line search alpha, max atom move = 1 7.43174e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9038 | 1.9038 | 1.9038 | 0.0 | 75.12 Neigh | 0.29082 | 0.29082 | 0.29082 | 0.0 | 11.48 Comm | 0.091556 | 0.091556 | 0.091556 | 0.0 | 3.61 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.01 Modify | 0.0013089 | 0.0013089 | 0.0013089 | 0.0 | 0.05 Other | | 0.2465 | | | 9.73 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: 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 = 205 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 : 553934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553934 -1318.3662 -1318.3662 1764.1135 396.86421 -454.57259 5350.0487 -1318.3662 0 554000 -1318.3809 -1318.3809 250.19254 186.14509 256.73567 307.69685 -1318.3809 0 554100 -1318.3812 -1318.3812 -12.944108 -20.332194 -1.6539186 -16.846211 -1318.3812 0 554200 -1318.3812 -1318.3812 3.9522298 2.751416 -6.342518 15.447791 -1318.3812 0 554300 -1318.3812 -1318.3812 -0.23910977 -0.33205767 -0.44869543 0.063423791 -1318.3812 0 554400 -1318.3812 -1318.3812 0.093490281 0.10978924 0.40968816 -0.23900656 -1318.3812 0 554500 -1318.3812 -1318.3812 0.11977256 0.22420251 0.15478593 -0.019670763 -1318.3812 0 554600 -1318.3812 -1318.3812 0.12330741 -0.084823295 0.16335706 0.29138845 -1318.3812 0 554700 -1318.3812 -1318.3812 -0.0010727554 0.0087181517 -0.015457898 0.0035214803 -1318.3812 0 554766 -1318.3812 -1318.3812 -0.0029433014 -0.0042203643 -0.0018124165 -0.0027971234 -1318.3812 0 Loop time of 1.95384 on 1 procs for 832 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 = -1318.36624606 -1318.38117622 -1318.38117622 Force two-norm initial, final = 5.69027 5.46067e-06 Force max component initial, final = 5.42702 4.28192e-06 Final line search alpha, max atom move = 1 4.28192e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4335 | 1.4335 | 1.4335 | 0.0 | 73.37 Neigh | 0.2588 | 0.2588 | 0.2588 | 0.0 | 13.25 Comm | 0.08956 | 0.08956 | 0.08956 | 0.0 | 4.58 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.06 Other | | 0.1706 | | | 8.73 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: 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 = 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 : 554766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554766 -1317.5464 -1317.5464 4229.6426 -852.76679 554.9766 12986.718 -1317.5464 0 554800 -1317.6224 -1317.6224 71.474853 11.44208 140.22201 62.76047 -1317.6224 0 554900 -1317.6269 -1317.6269 2.2595649 -3.0178286 23.91063 -14.114107 -1317.6269 0 555000 -1317.627 -1317.627 -12.808024 -23.840081 -20.410645 5.8266524 -1317.627 0 555100 -1317.627 -1317.627 -1.0265972 2.8011527 -10.194174 4.3132294 -1317.627 0 555200 -1317.627 -1317.627 -0.19897792 -1.8472075 2.1618761 -0.91160233 -1317.627 0 555300 -1317.627 -1317.627 0.10929679 -0.1387463 0.54356298 -0.07692631 -1317.627 0 555400 -1317.627 -1317.627 0.0031811266 -0.027986165 0.031723836 0.0058057094 -1317.627 0 555500 -1317.627 -1317.627 0.00025827312 0.016012699 -0.014189336 -0.0010485439 -1317.627 0 555508 -1317.627 -1317.627 -0.0010837094 0.010625003 0.018056483 -0.031932615 -1317.627 0 Loop time of 1.57078 on 1 procs for 742 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.54640696 -1317.62698866 -1317.62698866 Force two-norm initial, final = 13.7604 3.88583e-05 Force max component initial, final = 13.1762 3.23976e-05 Final line search alpha, max atom move = 1 3.23976e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1409 | 1.1409 | 1.1409 | 0.0 | 72.63 Neigh | 0.22584 | 0.22584 | 0.22584 | 0.0 | 14.38 Comm | 0.056676 | 0.056676 | 0.056676 | 0.0 | 3.61 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.06 Other | | 0.1462 | | | 9.31 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: 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 = 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 : 555508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555508 -1316.9047 -1316.9047 3678.8232 -889.04009 496.51845 11428.991 -1316.9047 0 555600 -1316.9675 -1316.9675 62.739345 -47.419318 155.71075 79.9266 -1316.9675 0 555700 -1316.9679 -1316.9679 -6.9501912 -18.596737 -39.89983 37.645993 -1316.9679 0 555800 -1316.968 -1316.968 6.3765187 8.8640724 5.3102 4.9552836 -1316.968 0 555900 -1316.968 -1316.968 1.8813489 2.9315825 -0.39455308 3.1070173 -1316.968 0 556000 -1316.968 -1316.968 -0.13284008 -1.1648359 0.12697188 0.6393438 -1316.968 0 556100 -1316.968 -1316.968 0.17244176 0.40385232 0.10274766 0.010725306 -1316.968 0 556200 -1316.968 -1316.968 -0.10164218 0.0018826561 -0.028344725 -0.27846447 -1316.968 0 556300 -1316.968 -1316.968 0.00032259191 -0.0025176756 -0.00059874336 0.0040841947 -1316.968 0 556348 -1316.968 -1316.968 8.3758781e-05 0.00015566833 8.3608039e-05 1.1999978e-05 -1316.968 0 Loop time of 2.00241 on 1 procs for 840 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.9046631 -1316.96795855 -1316.96795855 Force two-norm initial, final = 12.1207 1.80219e-07 Force max component initial, final = 11.6013 1.58095e-07 Final line search alpha, max atom move = 1 1.58095e-07 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3968 | 1.3968 | 1.3968 | 0.0 | 69.75 Neigh | 0.31131 | 0.31131 | 0.31131 | 0.0 | 15.55 Comm | 0.082161 | 0.082161 | 0.082161 | 0.0 | 4.10 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.05 Other | | 0.2109 | | | 10.53 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: 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 = 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 : 556348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556348 -1316.3668 -1316.3668 3096.4204 -860.39973 463.75651 9685.9043 -1316.3668 0 556400 -1316.4112 -1316.4112 106.9194 302.92719 -396.84644 414.67745 -1316.4112 0 556500 -1316.4125 -1316.4125 -13.169037 -7.5114953 -12.55492 -19.440696 -1316.4125 0 556600 -1316.4126 -1316.4126 -0.42206267 9.4367836 -2.3617277 -8.341244 -1316.4126 0 556700 -1316.4126 -1316.4126 0.14822496 3.2889262 -0.83729016 -2.0069612 -1316.4126 0 556800 -1316.4126 -1316.4126 0.25732878 0.57856137 0.64863288 -0.4552079 -1316.4126 0 556900 -1316.4126 -1316.4126 0.046441197 0.079299086 0.050000469 0.010024037 -1316.4126 0 557000 -1316.4126 -1316.4126 0.1233161 -0.006101166 0.13204027 0.24400918 -1316.4126 0 557100 -1316.4126 -1316.4126 -0.00055616071 0.0024261795 -0.0019422454 -0.0021524162 -1316.4126 0 557200 -1316.4126 -1316.4126 -7.9294943e-06 2.6561256e-05 -7.8045733e-05 2.7695994e-05 -1316.4126 0 557252 -1316.4126 -1316.4126 -1.2323299e-06 -4.2638774e-06 -2.2905048e-06 2.8573925e-06 -1316.4126 0 Loop time of 1.8436 on 1 procs for 904 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.36677914 -1316.41255566 -1316.41255566 Force two-norm initial, final = 10.2811 5.85509e-09 Force max component initial, final = 9.83621 4.33188e-09 Final line search alpha, max atom move = 1 4.33188e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4008 | 1.4008 | 1.4008 | 0.0 | 75.98 Neigh | 0.20552 | 0.20552 | 0.20552 | 0.0 | 11.15 Comm | 0.064201 | 0.064201 | 0.064201 | 0.0 | 3.48 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.06 Other | | 0.1717 | | | 9.31 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: 59620 ave 59620 max 59620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59620 Ave neighs/atom = 513.966 Neighbor list builds = 180 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 : 557252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557252 -1315.9317 -1315.9317 2520.2996 -725.11263 362.82573 7923.1857 -1315.9317 0 557300 -1315.9615 -1315.9615 118.86504 86.633216 119.18735 150.77455 -1315.9615 0 557400 -1315.9625 -1315.9625 -18.92137 -13.415852 -1.743958 -41.604301 -1315.9625 0 557500 -1315.9625 -1315.9625 -1.7161763 -2.6557484 -0.18460819 -2.3081724 -1315.9625 0 557600 -1315.9625 -1315.9625 -0.41622743 -0.81986019 -0.22811519 -0.20070692 -1315.9625 0 557700 -1315.9625 -1315.9625 -0.37443451 -0.27726415 -0.22740796 -0.61863144 -1315.9625 0 557800 -1315.9625 -1315.9625 -0.15087638 -0.046667769 -0.34022818 -0.065733185 -1315.9625 0 557900 -1315.9625 -1315.9625 -0.095391215 -0.18640277 -0.033376099 -0.066394771 -1315.9625 0 557967 -1315.9625 -1315.9625 -0.043429439 0.080833771 0.021481841 -0.23260393 -1315.9625 0 Loop time of 1.53325 on 1 procs for 715 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.93170668 -1315.96248895 -1315.96248895 Force two-norm initial, final = 8.40582 0.000294244 Force max component initial, final = 8.04913 0.000236301 Final line search alpha, max atom move = 1 0.000236301 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0671 | 1.0671 | 1.0671 | 0.0 | 69.59 Neigh | 0.25777 | 0.25777 | 0.25777 | 0.0 | 16.81 Comm | 0.06602 | 0.06602 | 0.06602 | 0.0 | 4.31 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.06 Other | | 0.1413 | | | 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: 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 = 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 : 557967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557967 -1315.5977 -1315.5977 1939.7561 -563.23192 282.36349 6100.1368 -1315.5977 0 558000 -1315.615 -1315.615 -28.083901 -89.59912 -755.30571 760.65312 -1315.615 0 558100 -1315.6161 -1315.6161 45.280585 78.909466 109.18412 -52.251831 -1315.6161 0 558200 -1315.6161 -1315.6161 -2.6778372 -5.5791759 -2.7790947 0.32475895 -1315.6161 0 558300 -1315.6161 -1315.6161 0.1694436 -1.4674704 -2.7942481 4.7700493 -1315.6161 0 558400 -1315.6161 -1315.6161 -0.42088363 -0.54161116 -0.84715016 0.12611044 -1315.6161 0 558500 -1315.6161 -1315.6161 -0.24253682 -0.1862077 -0.32817957 -0.21322318 -1315.6161 0 558600 -1315.6161 -1315.6161 0.2071641 -0.08122079 0.11863737 0.58407572 -1315.6161 0 558638 -1315.6161 -1315.6161 -0.031486228 0.016002062 0.1164763 -0.22693704 -1315.6161 0 Loop time of 1.69217 on 1 procs for 671 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.59767938 -1315.61612164 -1315.61612164 Force two-norm initial, final = 6.47064 0.000300854 Force max component initial, final = 6.19904 0.000230617 Final line search alpha, max atom move = 1 0.000230617 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1512 | 1.1512 | 1.1512 | 0.0 | 68.03 Neigh | 0.28893 | 0.28893 | 0.28893 | 0.0 | 17.07 Comm | 0.081482 | 0.081482 | 0.081482 | 0.0 | 4.82 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.05 Other | | 0.1695 | | | 10.01 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: 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 = 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 : 558638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558638 -1315.362 -1315.362 1312.5494 -520.46068 176.8681 4281.2409 -1315.362 0 558700 -1315.371 -1315.371 1.39582 -19.604725 13.499823 10.292362 -1315.371 0 558800 -1315.3712 -1315.3712 13.153033 14.980159 1.7779176 22.701023 -1315.3712 0 558900 -1315.3712 -1315.3712 -4.4261412 2.7202641 3.426623 -19.425311 -1315.3712 0 558982 -1315.3712 -1315.3712 -0.18275379 -0.32193918 -0.25210845 0.025786255 -1315.3712 0 Loop time of 1.02172 on 1 procs for 344 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.36200308 -1315.37124669 -1315.37124669 Force two-norm initial, final = 4.55337 0.000728874 Force max component initial, final = 4.35173 0.000327303 Final line search alpha, max atom move = 1 0.000327303 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6869 | 0.6869 | 0.6869 | 0.0 | 67.23 Neigh | 0.21307 | 0.21307 | 0.21307 | 0.0 | 20.85 Comm | 0.031543 | 0.031543 | 0.031543 | 0.0 | 3.09 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.04 Other | | 0.08968 | | | 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: 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 = 146 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 : 558982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558982 -1315.2219 -1315.2219 853.04953 -187.99962 138.3459 2608.8023 -1315.2219 0 559000 -1315.2249 -1315.2249 38.104999 515.76442 -308.14976 -93.299665 -1315.2249 0 559100 -1315.2253 -1315.2253 -10.501265 1.5351341 -52.13112 19.09219 -1315.2253 0 559200 -1315.2253 -1315.2253 4.9071624 -0.63844317 10.753693 4.6062371 -1315.2253 0 559300 -1315.2253 -1315.2253 -0.66605553 -2.6541969 0.26602714 0.39000318 -1315.2253 0 559400 -1315.2253 -1315.2253 0.0065146015 0.011507922 0.18055261 -0.17251673 -1315.2253 0 559500 -1315.2253 -1315.2253 0.0014634448 0.0021605883 0.0028632282 -0.00063348203 -1315.2253 0 559600 -1315.2253 -1315.2253 2.9787414e-05 0.00046662849 -0.0012047441 0.00082747782 -1315.2253 0 559700 -1315.2253 -1315.2253 -0.00014018708 -6.1805387e-05 -0.00033436681 -2.4389051e-05 -1315.2253 0 559751 -1315.2253 -1315.2253 3.4864374e-09 -4.9805739e-07 5.3461154e-07 -2.6094836e-08 -1315.2253 0 Loop time of 2.29352 on 1 procs for 769 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.22192409 -1315.22530519 -1315.22530519 Force two-norm initial, final = 2.7591 1.87763e-09 Force max component initial, final = 2.65221 5.43562e-10 Final line search alpha, max atom move = 1 5.43562e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7869 | 1.7869 | 1.7869 | 0.0 | 77.91 Neigh | 0.19893 | 0.19893 | 0.19893 | 0.0 | 8.67 Comm | 0.062635 | 0.062635 | 0.062635 | 0.0 | 2.73 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.04 Other | | 0.244 | | | 10.64 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: 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 = 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 : 559751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559751 -1315.1767 -1315.1767 242.44565 -97.691795 29.915378 795.11336 -1315.1767 0 559800 -1315.177 -1315.177 -62.243388 -38.453498 -96.171878 -52.104787 -1315.177 0 559900 -1315.177 -1315.177 -0.15351657 1.6240854 -0.59787401 -1.4867611 -1315.177 0 560000 -1315.177 -1315.177 0.72494468 0.74947194 0.53409581 0.89126629 -1315.177 0 560100 -1315.177 -1315.177 0.069973708 0.047145423 0.1074215 0.055354205 -1315.177 0 560200 -1315.177 -1315.177 0.0007348997 0.00034548232 0.00076016947 0.0010990473 -1315.177 0 560300 -1315.177 -1315.177 1.2495702e-05 3.2188606e-06 3.1507049e-06 3.1117539e-05 -1315.177 0 560400 -1315.177 -1315.177 6.3416378e-06 9.4877388e-06 1.5905863e-05 -6.3686877e-06 -1315.177 0 560500 -1315.177 -1315.177 2.3645956e-07 3.5739781e-07 9.7527101e-08 2.5445378e-07 -1315.177 0 560600 -1315.177 -1315.177 -9.4793303e-09 1.8742135e-08 -2.3171237e-08 -2.4008889e-08 -1315.177 0 560608 -1315.177 -1315.177 2.3668253e-08 5.4213106e-08 -9.2338417e-11 1.6883992e-08 -1315.177 0 Loop time of 3.04623 on 1 procs for 857 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.17665567 -1315.17700991 -1315.17700991 Force two-norm initial, final = 0.84863 6.90825e-11 Force max component initial, final = 0.808433 5.51233e-11 Final line search alpha, max atom move = 1 5.51233e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4974 | 2.4974 | 2.4974 | 0.0 | 81.98 Neigh | 0.16591 | 0.16591 | 0.16591 | 0.0 | 5.45 Comm | 0.085182 | 0.085182 | 0.085182 | 0.0 | 2.80 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.04 Other | | 0.2964 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 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 : 560608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560608 -1315.2254 -1315.2254 -247.14368 102.65766 -37.435592 -806.6531 -1315.2254 0 560700 -1315.2257 -1315.2257 29.490395 6.8241642 38.383802 43.263219 -1315.2257 0 560800 -1315.2257 -1315.2257 -0.40762555 -0.35746083 -0.45024028 -0.41517553 -1315.2257 0 560900 -1315.2257 -1315.2257 -0.14421048 -0.15977767 0.28821893 -0.56107271 -1315.2257 0 561000 -1315.2257 -1315.2257 0.003732087 0.083529889 0.0031066066 -0.075440234 -1315.2257 0 561093 -1315.2257 -1315.2257 -0.0025845359 -0.0011164106 -0.0027879476 -0.0038492495 -1315.2257 0 Loop time of 0.860665 on 1 procs for 485 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 = -1315.22535585 -1315.22570391 -1315.22570391 Force two-norm initial, final = 0.858877 1.02847e-05 Force max component initial, final = 0.820194 3.91387e-06 Final line search alpha, max atom move = 1 3.91387e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65918 | 0.65918 | 0.65918 | 0.0 | 76.59 Neigh | 0.089607 | 0.089607 | 0.089607 | 0.0 | 10.41 Comm | 0.031808 | 0.031808 | 0.031808 | 0.0 | 3.70 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.07 Other | | 0.07937 | | | 9.22 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: 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 = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561093 -1315.3686 -1315.3686 -745.40081 270.46319 -87.001417 -2419.6642 -1315.3686 0 561100 -1315.3707 -1315.3707 62.206783 151.69533 -119.31805 154.24307 -1315.3707 0 561200 -1315.3717 -1315.3717 16.615991 -102.81258 11.852246 140.8083 -1315.3717 0 561300 -1315.3717 -1315.3717 0.73647653 0.77339795 1.6208295 -0.18479788 -1315.3717 0 561400 -1315.3717 -1315.3717 -1.4138423 -3.1680695 -1.1721644 0.098707023 -1315.3717 0 561500 -1315.3717 -1315.3717 -0.032622277 -0.053671704 -0.040800503 -0.0033946249 -1315.3717 0 561543 -1315.3717 -1315.3717 -0.045968098 -0.027304405 -0.061481931 -0.049117959 -1315.3717 0 Loop time of 1.43489 on 1 procs for 450 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 = -1315.36858024 -1315.37174656 -1315.37174656 Force two-norm initial, final = 2.56985 8.4837e-05 Force max component initial, final = 2.4602 6.25059e-05 Final line search alpha, max atom move = 1 6.25059e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0171 | 1.0171 | 1.0171 | 0.0 | 70.89 Neigh | 0.24484 | 0.24484 | 0.24484 | 0.0 | 17.06 Comm | 0.057142 | 0.057142 | 0.057142 | 0.0 | 3.98 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.04 Other | | 0.1151 | | | 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: 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 = 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 : 561543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561543 -1315.6076 -1315.6076 -1244.1927 439.00312 -168.02594 -4003.5552 -1315.6076 0 561600 -1315.6161 -1315.6161 -459.53771 -463.94289 -346.49209 -568.17815 -1315.6161 0 561700 -1315.6164 -1315.6164 63.122247 124.79504 55.178788 9.3929115 -1315.6164 0 561800 -1315.6164 -1315.6164 -2.4320176 -0.031605397 -1.7961588 -5.4682887 -1315.6164 0 561900 -1315.6164 -1315.6164 1.2944728 4.0279615 -1.1267247 0.9821817 -1315.6164 0 562000 -1315.6164 -1315.6164 0.12589182 0.37630287 0.13026176 -0.12888917 -1315.6164 0 562100 -1315.6164 -1315.6164 0.050213293 0.092719075 -0.14270433 0.20062513 -1315.6164 0 562200 -1315.6164 -1315.6164 -0.0078235479 0.0067877487 0.056315973 -0.086574366 -1315.6164 0 562300 -1315.6164 -1315.6164 0.00053161753 0.00023258943 0.00066391454 0.00069834863 -1315.6164 0 562400 -1315.6164 -1315.6164 4.0511748e-07 5.8871868e-07 3.0885362e-09 6.2354524e-07 -1315.6164 0 562498 -1315.6164 -1315.6164 1.4432883e-09 -6.3110887e-08 -2.9546718e-09 7.0395424e-08 -1315.6164 0 Loop time of 2.33607 on 1 procs for 955 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.6075966 -1315.61639785 -1315.61639785 Force two-norm initial, final = 4.25127 1.31414e-10 Force max component initial, final = 4.0702 7.15674e-11 Final line search alpha, max atom move = 1 7.15674e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.709 | 1.709 | 1.709 | 0.0 | 73.16 Neigh | 0.33773 | 0.33773 | 0.33773 | 0.0 | 14.46 Comm | 0.07482 | 0.07482 | 0.07482 | 0.0 | 3.20 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.05 Other | | 0.2132 | | | 9.13 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: 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 = 166 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562498 -1315.9448 -1315.9448 -1766.5017 494.47727 -253.11953 -5540.8629 -1315.9448 0 562500 -1315.9459 -1315.9459 -865.76431 -1319.3976 -1215.4774 -62.417929 -1315.9459 0 562600 -1315.962 -1315.962 18.00596 12.619207 -1.9531541 43.351826 -1315.962 0 562700 -1315.962 -1315.962 4.9693868 1.0458234 10.491103 3.3712339 -1315.962 0 562800 -1315.962 -1315.962 0.45768714 0.9979428 0.15279505 0.22232356 -1315.962 0 562900 -1315.962 -1315.962 0.096541514 0.18532861 -0.11387056 0.21816649 -1315.962 0 563000 -1315.962 -1315.962 0.0087319244 0.13813747 -0.022630997 -0.089310702 -1315.962 0 563100 -1315.962 -1315.962 -0.016445896 -0.033059235 -0.19262458 0.17634613 -1315.962 0 563117 -1315.962 -1315.962 0.0064788695 0.018362081 0.017909827 -0.0168353 -1315.962 0 Loop time of 1.8632 on 1 procs for 619 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.94482376 -1315.96203711 -1315.96203711 Force two-norm initial, final = 5.87454 9.29467e-05 Force max component initial, final = 5.63212 1.86595e-05 Final line search alpha, max atom move = 1 1.86595e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3716 | 1.3716 | 1.3716 | 0.0 | 73.62 Neigh | 0.23938 | 0.23938 | 0.23938 | 0.0 | 12.85 Comm | 0.045619 | 0.045619 | 0.045619 | 0.0 | 2.45 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.04 Other | | 0.2056 | | | 11.03 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 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 : 563117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563117 -1316.383 -1316.383 -2237.4141 620.91409 -315.83857 -7017.3179 -1316.383 0 563200 -1316.4106 -1316.4106 -109.04676 129.90943 -31.730271 -425.31943 -1316.4106 0 563300 -1316.4112 -1316.4112 -1.1501869 -0.48490607 0.267978 -3.2336325 -1316.4112 0 563400 -1316.4112 -1316.4112 0.38022973 11.853399 3.3263225 -14.039032 -1316.4112 0 563500 -1316.4112 -1316.4112 4.0266594 3.8071291 8.0879134 0.18493573 -1316.4112 0 563600 -1316.4112 -1316.4112 -0.36201565 -0.41002717 0.21051591 -0.8865357 -1316.4112 0 563700 -1316.4112 -1316.4112 0.49311463 0.079839478 1.346067 0.053437349 -1316.4112 0 563800 -1316.4112 -1316.4112 -0.11847524 -0.013287445 -0.62400615 0.28186786 -1316.4112 0 563900 -1316.4112 -1316.4112 -0.016069745 0.0077143449 -0.066189894 0.010266315 -1316.4112 0 564000 -1316.4112 -1316.4112 -0.012367414 0.0006927939 0.0072533337 -0.045048371 -1316.4112 0 564100 -1316.4112 -1316.4112 0.0088972573 0.020680099 0.013676444 -0.0076647708 -1316.4112 0 564200 -1316.4112 -1316.4112 -3.6191439e-06 -1.2258122e-05 -1.6779328e-05 1.8180018e-05 -1316.4112 0 564300 -1316.4112 -1316.4112 2.749594e-07 3.4651089e-07 1.2781343e-07 3.5055387e-07 -1316.4112 0 564358 -1316.4112 -1316.4112 4.7006258e-09 3.0550651e-08 -5.751204e-08 4.1063267e-08 -1316.4112 0 Loop time of 3.56093 on 1 procs for 1241 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.38297982 -1316.41118944 -1316.41118944 Force two-norm initial, final = 7.44075 9.53611e-11 Force max component initial, final = 7.13114 5.84286e-11 Final line search alpha, max atom move = 1 5.84286e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6381 | 2.6381 | 2.6381 | 0.0 | 74.09 Neigh | 0.4678 | 0.4678 | 0.4678 | 0.0 | 13.14 Comm | 0.1339 | 0.1339 | 0.1339 | 0.0 | 3.76 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.01 Modify | 0.0016465 | 0.0016465 | 0.0016465 | 0.0 | 0.05 Other | | 0.3191 | | | 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: 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 = 222 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 : 564358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564358 -1316.9238 -1316.9238 -2744.9343 668.78541 -438.93686 -8464.6515 -1316.9238 0 564400 -1316.9633 -1316.9633 -243.78139 -227.78437 -474.1354 -29.424387 -1316.9633 0 564500 -1316.9654 -1316.9654 -103.20937 -26.455435 -80.218267 -202.95442 -1316.9654 0 564600 -1316.9655 -1316.9655 4.4415031 3.6496053 3.430921 6.2439829 -1316.9655 0 564700 -1316.9655 -1316.9655 0.34837925 -0.25745232 1.4830715 -0.18048141 -1316.9655 0 564800 -1316.9655 -1316.9655 -0.057054525 -0.24983869 0.044495517 0.034179598 -1316.9655 0 564840 -1316.9655 -1316.9655 -0.2661507 -0.0056712364 -0.13977362 -0.65300723 -1316.9655 0 Loop time of 1.31895 on 1 procs for 482 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.92384479 -1316.96554352 -1316.96554352 Force two-norm initial, final = 8.97081 0.000703254 Force max component initial, final = 8.59928 0.000663396 Final line search alpha, max atom move = 1 0.000663396 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84058 | 0.84058 | 0.84058 | 0.0 | 63.73 Neigh | 0.33427 | 0.33427 | 0.33427 | 0.0 | 25.34 Comm | 0.042356 | 0.042356 | 0.042356 | 0.0 | 3.21 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.05 Other | | 0.101 | | | 7.66 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: 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 = 195 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 : 564840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564840 -1317.5672 -1317.5672 -3160.0357 686.70869 -463.94438 -9702.8713 -1317.5672 0 564900 -1317.6224 -1317.6224 764.5993 1088.9406 960.37834 244.479 -1317.6224 0 565000 -1317.6237 -1317.6237 -15.940972 -45.102255 18.777086 -21.497748 -1317.6237 0 565100 -1317.6237 -1317.6237 -0.72237508 22.505897 -17.869483 -6.8035386 -1317.6237 0 565200 -1317.6237 -1317.6237 2.9235305 1.5815645 3.7767115 3.4123155 -1317.6237 0 565300 -1317.6237 -1317.6237 -0.23853739 1.1066904 -1.3478984 -0.47440418 -1317.6237 0 565400 -1317.6237 -1317.6237 0.085328956 0.045249104 -0.036345691 0.24708345 -1317.6237 0 565500 -1317.6237 -1317.6237 -0.055415393 -0.15696584 0.047631566 -0.05691191 -1317.6237 0 565600 -1317.6237 -1317.6237 -0.0021385608 0.011026689 -0.025070357 0.007627986 -1317.6237 0 565700 -1317.6237 -1317.6237 2.6881844e-06 -4.0329338e-06 9.7814014e-06 2.3160855e-06 -1317.6237 0 565758 -1317.6237 -1317.6237 -2.107381e-06 -1.13907e-06 -3.2346352e-06 -1.9484379e-06 -1317.6237 0 Loop time of 2.34812 on 1 procs for 918 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.56715563 -1317.62374219 -1317.62374219 Force two-norm initial, final = 10.2815 4.02175e-09 Force max component initial, final = 9.85345 3.28357e-09 Final line search alpha, max atom move = 1 3.28357e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.741 | 1.741 | 1.741 | 0.0 | 74.14 Neigh | 0.27427 | 0.27427 | 0.27427 | 0.0 | 11.68 Comm | 0.084851 | 0.084851 | 0.084851 | 0.0 | 3.61 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.05 Other | | 0.2466 | | | 10.50 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: 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 = 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 : 565758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565758 -1318.305 -1318.305 -3523.7879 675.47119 -449.79626 -10797.039 -1318.305 0 565800 -1318.3709 -1318.3709 -1675.6842 -1667.7381 -2613.7051 -745.60946 -1318.3709 0 565900 -1318.3758 -1318.3758 -34.977123 -165.56374 5.0256942 55.606681 -1318.3758 0 566000 -1318.3758 -1318.3758 3.77962 6.8949398 -12.820181 17.264101 -1318.3758 0 566100 -1318.3758 -1318.3758 -5.521873 -1.0534287 -11.696684 -3.8155065 -1318.3758 0 566200 -1318.3758 -1318.3758 -0.001536716 2.4163709 -2.3215374 -0.099443597 -1318.3758 0 566300 -1318.3758 -1318.3758 0.1180039 0.079771533 0.090883205 0.18335695 -1318.3758 0 566400 -1318.3758 -1318.3758 0.10866708 0.082788063 0.13230627 0.11090689 -1318.3758 0 566500 -1318.3758 -1318.3758 -0.0039877441 -0.0061499953 -0.0019449786 -0.0038682585 -1318.3758 0 566600 -1318.3758 -1318.3758 -0.00016119639 -0.00030249095 0.00061341512 -0.00079451335 -1318.3758 0 566652 -1318.3758 -1318.3758 -0.0021421594 -0.0029111256 -0.0021089505 -0.001406402 -1318.3758 0 Loop time of 2.81515 on 1 procs for 894 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 = -1318.30501318 -1318.37582237 -1318.37582237 Force two-norm initial, final = 11.4331 3.9653e-06 Force max component initial, final = 10.9598 2.95335e-06 Final line search alpha, max atom move = 1 2.95335e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1071 | 2.1071 | 2.1071 | 0.0 | 74.85 Neigh | 0.3832 | 0.3832 | 0.3832 | 0.0 | 13.61 Comm | 0.10361 | 0.10361 | 0.10361 | 0.0 | 3.68 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.04 Other | | 0.2198 | | | 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: 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 = 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 : 566652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566652 -1319.1167 -1319.1167 -3741.2481 575.72049 -444.8736 -11354.591 -1319.1167 0 566700 -1319.1946 -1319.1946 -20.726507 -444.32167 185.29278 196.84937 -1319.1946 0 566800 -1319.1975 -1319.1975 144.949 196.98432 50.735866 187.12682 -1319.1975 0 566900 -1319.1977 -1319.1977 -0.42551368 -11.863512 17.476585 -6.8896139 -1319.1977 0 567000 -1319.1977 -1319.1977 1.3543452 2.2974764 1.5666816 0.19887759 -1319.1977 0 567100 -1319.1977 -1319.1977 -0.62070019 0.10567885 -4.8717904 2.904011 -1319.1977 0 567200 -1319.1977 -1319.1977 0.046754407 0.071588178 0.046709003 0.021966039 -1319.1977 0 567300 -1319.1977 -1319.1977 -0.0013436461 -0.0020858667 -0.00075655279 -0.0011885188 -1319.1977 0 567400 -1319.1977 -1319.1977 1.1458348e-06 0.00027032741 0.00028054011 -0.00054743002 -1319.1977 0 567439 -1319.1977 -1319.1977 -4.8419107e-08 4.9704938e-08 -4.2443784e-08 -1.5251848e-07 -1319.1977 0 Loop time of 2.40595 on 1 procs for 787 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.1167158 -1319.19767544 -1319.19767544 Force two-norm initial, final = 12.0292 2.3954e-10 Force max component initial, final = 11.5203 1.54752e-10 Final line search alpha, max atom move = 1 1.54752e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6323 | 1.6323 | 1.6323 | 0.0 | 67.84 Neigh | 0.41909 | 0.41909 | 0.41909 | 0.0 | 17.42 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 4.44 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.04 Other | | 0.2467 | | | 10.25 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: 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 = 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 : 567439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567439 -1319.9579 -1319.9579 -3857.6953 301.6438 -412.28561 -11462.444 -1319.9579 0 567500 -1320.0379 -1320.0379 -1.4433497 48.7131 2.9148313 -55.957981 -1320.0379 0 567600 -1320.0409 -1320.0409 3.5453833 -7.380441 157.57067 -139.55408 -1320.0409 0 567700 -1320.041 -1320.041 6.1298115 4.8835432 4.7000892 8.8058022 -1320.041 0 567800 -1320.041 -1320.041 -0.78801803 -0.58691203 -2.5808348 0.80369273 -1320.041 0 567900 -1320.041 -1320.041 -1.4867546 -2.258287 -0.82388974 -1.3780871 -1320.041 0 568000 -1320.041 -1320.041 -0.30957743 -0.41697603 -0.75212709 0.24037084 -1320.041 0 568100 -1320.041 -1320.041 0.20077023 0.19661887 0.056628966 0.34906286 -1320.041 0 568200 -1320.041 -1320.041 -0.00081968037 -0.002174274 -0.0066616721 0.006376905 -1320.041 0 568300 -1320.041 -1320.041 -2.7649157e-06 -8.7315629e-07 -4.1869872e-06 -3.2346037e-06 -1320.041 0 568400 -1320.041 -1320.041 -3.1135958e-07 -4.7905311e-07 -6.409815e-08 -3.9092747e-07 -1320.041 0 568450 -1320.041 -1320.041 -1.4422329e-07 -1.9761045e-07 -1.5819486e-07 -7.6864552e-08 -1320.041 0 Loop time of 2.92893 on 1 procs for 1011 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.95785707 -1320.0409818 -1320.0409818 Force two-norm initial, final = 12.1323 2.78747e-10 Force max component initial, final = 11.624 2.00274e-10 Final line search alpha, max atom move = 1 2.00274e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1604 | 2.1604 | 2.1604 | 0.0 | 73.76 Neigh | 0.40503 | 0.40503 | 0.40503 | 0.0 | 13.83 Comm | 0.11345 | 0.11345 | 0.11345 | 0.0 | 3.87 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.04 Other | | 0.2487 | | | 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: 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 = 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 : 568450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568450 -1320.7556 -1320.7556 -3504.5623 59.094274 -158.72243 -10414.059 -1320.7556 0 568500 -1320.823 -1320.823 269.79473 77.725237 -395.05563 1126.7146 -1320.823 0 568600 -1320.8258 -1320.8258 12.022045 -11.333587 -8.5801561 55.979878 -1320.8258 0 568700 -1320.8259 -1320.8259 -8.4103135 -6.27583 8.5628041 -27.517914 -1320.8259 0 568800 -1320.8259 -1320.8259 -0.54509395 -9.8221274 6.6446266 1.542219 -1320.8259 0 568900 -1320.8259 -1320.8259 -1.9764444 -0.35143564 -2.6284965 -2.9494011 -1320.8259 0 569000 -1320.8259 -1320.8259 0.0057751513 0.069253796 -0.058380634 0.0064522919 -1320.8259 0 569100 -1320.8259 -1320.8259 0.0008472681 0.0061140663 0.0016923987 -0.0052646607 -1320.8259 0 569200 -1320.8259 -1320.8259 8.9835636e-06 9.442037e-05 -7.4328548e-05 6.8588686e-06 -1320.8259 0 569300 -1320.8259 -1320.8259 5.3407376e-07 5.453596e-07 8.5796369e-07 1.9889797e-07 -1320.8259 0 569320 -1320.8259 -1320.8259 5.5405972e-08 3.3929841e-08 5.9013717e-08 7.3274359e-08 -1320.8259 0 Loop time of 2.15948 on 1 procs for 870 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.75563606 -1320.82587613 -1320.82587613 Force two-norm initial, final = 11.0286 1.34403e-10 Force max component initial, final = 10.5557 7.42771e-11 Final line search alpha, max atom move = 1 7.42771e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5507 | 1.5507 | 1.5507 | 0.0 | 71.81 Neigh | 0.34605 | 0.34605 | 0.34605 | 0.0 | 16.02 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 4.64 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.05 Other | | 0.1613 | | | 7.47 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: 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 = 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 : 569320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569320 -1321.3997 -1321.3997 -2768.6594 -306.33499 140.26242 -8139.9056 -1321.3997 0 569400 -1321.4412 -1321.4412 2.0582133 -0.45470812 50.807278 -44.17793 -1321.4412 0 569500 -1321.4424 -1321.4424 1.8384633 12.455388 16.561772 -23.50177 -1321.4424 0 569600 -1321.4424 -1321.4424 2.1342634 0.72917907 3.9478039 1.7258071 -1321.4424 0 569700 -1321.4424 -1321.4424 -2.194345 -0.64158933 -2.7311182 -3.2103276 -1321.4424 0 569800 -1321.4424 -1321.4424 -0.10002702 -0.27757204 0.019653089 -0.042162114 -1321.4424 0 569900 -1321.4424 -1321.4424 -0.047471987 -0.086084163 0.21823307 -0.27456487 -1321.4424 0 570000 -1321.4424 -1321.4424 -0.0066684241 2.8139619e-05 -0.0013349998 -0.018698412 -1321.4424 0 570100 -1321.4424 -1321.4424 -0.00017009164 0.0017662836 0.0056234437 -0.0079000022 -1321.4424 0 570188 -1321.4424 -1321.4424 -3.2517453e-07 9.5461573e-07 1.555859e-06 -3.4859983e-06 -1321.4424 0 Loop time of 2.62019 on 1 procs for 868 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.39973018 -1321.44239875 -1321.44239875 Force two-norm initial, final = 8.6335 6.16305e-09 Force max component initial, final = 8.24706 3.53216e-09 Final line search alpha, max atom move = 1 3.53216e-09 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0165 | 2.0165 | 2.0165 | 0.0 | 76.96 Neigh | 0.28692 | 0.28692 | 0.28692 | 0.0 | 10.95 Comm | 0.12588 | 0.12588 | 0.12588 | 0.0 | 4.80 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.04 Other | | 0.1897 | | | 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: 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 = 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 : 570188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570188 -1321.7635 -1321.7635 -1587.1256 -756.24846 490.63443 -4495.7628 -1321.7635 0 570200 -1321.7737 -1321.7737 67.486874 -135.14524 313.58189 24.023967 -1321.7737 0 570300 -1321.7761 -1321.7761 -37.389586 -288.29546 186.90652 -10.779821 -1321.7761 0 570400 -1321.7761 -1321.7761 2.5858542 -24.349845 31.310313 0.79709508 -1321.7761 0 570500 -1321.7761 -1321.7761 0.83387431 0.43275284 -0.41627409 2.4851442 -1321.7761 0 570600 -1321.7761 -1321.7761 0.16807558 -0.10582354 0.37213782 0.23791246 -1321.7761 0 570700 -1321.7761 -1321.7761 0.10885992 0.23773004 0.024803889 0.064045837 -1321.7761 0 570800 -1321.7761 -1321.7761 0.014608686 -0.0039957019 0.028547405 0.019274354 -1321.7761 0 570900 -1321.7761 -1321.7761 0.0038817593 0.020014904 -0.0082060645 -0.00016356142 -1321.7761 0 571000 -1321.7761 -1321.7761 3.2785357e-05 0.00049470345 -0.00026499231 -0.00013135507 -1321.7761 0 571100 -1321.7761 -1321.7761 -1.8680017e-05 -3.7966456e-05 1.4217981e-05 -3.2291577e-05 -1321.7761 0 571151 -1321.7761 -1321.7761 8.7722876e-08 -7.2583927e-08 9.4333548e-08 2.4141901e-07 -1321.7761 0 Loop time of 1.95275 on 1 procs for 963 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.76353446 -1321.77611111 -1321.77611111 Force two-norm initial, final = 4.85132 3.86429e-10 Force max component initial, final = 4.55349 2.44529e-10 Final line search alpha, max atom move = 1 2.44529e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4917 | 1.4917 | 1.4917 | 0.0 | 76.39 Neigh | 0.24127 | 0.24127 | 0.24127 | 0.0 | 12.36 Comm | 0.058325 | 0.058325 | 0.058325 | 0.0 | 2.99 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.06 Other | | 0.1601 | | | 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: 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 = 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 : 571151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571151 -1321.7662 -1321.7662 -2.8179425 -1131.7859 955.29233 168.03976 -1321.7662 0 571200 -1321.7663 -1321.7663 4.5385576 2.4985087 11.484981 -0.36781667 -1321.7663 0 571300 -1321.7663 -1321.7663 -2.0572961 -1.5282369 -1.6089699 -3.0346815 -1321.7663 0 571400 -1321.7663 -1321.7663 0.077518336 -0.035063589 0.10252253 0.16509607 -1321.7663 0 571500 -1321.7663 -1321.7663 0.046427156 0.058234482 0.082193036 -0.0011460507 -1321.7663 0 571546 -1321.7663 -1321.7663 0.14999546 0.21324481 0.16023992 0.076501665 -1321.7663 0 Loop time of 1.20602 on 1 procs for 395 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.76621962 -1321.76632247 -1321.76632247 Force two-norm initial, final = 1.5105 0.000281323 Force max component initial, final = 1.14612 0.000215964 Final line search alpha, max atom move = 1 0.000215964 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95552 | 0.95552 | 0.95552 | 0.0 | 79.23 Neigh | 0.058521 | 0.058521 | 0.058521 | 0.0 | 4.85 Comm | 0.023992 | 0.023992 | 0.023992 | 0.0 | 1.99 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.04 Other | | 0.1674 | | | 13.88 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: 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 = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571546 -1321.43 -1321.43 1548.1647 -1481.9035 1408.2657 4718.132 -1321.43 0 571600 -1321.4426 -1321.4426 -31.952788 -265.55088 392.98634 -223.29382 -1321.4426 0 571700 -1321.443 -1321.443 37.682768 63.902656 6.1308674 43.01478 -1321.443 0 571800 -1321.443 -1321.443 2.6533059 4.0516023 2.9452509 0.96306454 -1321.443 0 571900 -1321.443 -1321.443 -3.195782 1.600603 -3.0227071 -8.1652418 -1321.443 0 572000 -1321.443 -1321.443 0.46211204 0.44237368 0.40736313 0.53659931 -1321.443 0 572100 -1321.443 -1321.443 -0.012046324 0.021311223 -0.033892431 -0.023557764 -1321.443 0 572128 -1321.443 -1321.443 -0.06464665 -0.37250682 0.17386042 0.0047064544 -1321.443 0 Loop time of 1.1037 on 1 procs for 582 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.43004809 -1321.443036 -1321.443036 Force two-norm initial, final = 5.41646 0.000437089 Force max component initial, final = 4.77789 0.000377343 Final line search alpha, max atom move = 1 0.000377343 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80539 | 0.80539 | 0.80539 | 0.0 | 72.97 Neigh | 0.14915 | 0.14915 | 0.14915 | 0.0 | 13.51 Comm | 0.041175 | 0.041175 | 0.041175 | 0.0 | 3.73 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.06 Other | | 0.1072 | | | 9.71 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: 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 = 139 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572128 -1320.8679 -1320.8679 2783.5387 -1536.5446 1665.4665 8221.6943 -1320.8679 0 572200 -1320.9037 -1320.9037 259.53518 520.34388 11.897925 246.36372 -1320.9037 0 572300 -1320.9045 -1320.9045 -82.463276 -18.090823 -93.131048 -136.16796 -1320.9045 0 572400 -1320.9045 -1320.9045 2.1331536 -1.6445909 3.6983113 4.3457403 -1320.9045 0 572500 -1320.9045 -1320.9045 0.24568803 -5.3972674 4.2092665 1.925065 -1320.9045 0 572600 -1320.9045 -1320.9045 -0.82406574 -0.83403437 -0.76462058 -0.87354228 -1320.9045 0 572700 -1320.9045 -1320.9045 -0.64421209 -0.61850096 -0.43901306 -0.87512226 -1320.9045 0 572800 -1320.9045 -1320.9045 0.037402714 0.042308332 0.028406942 0.041492868 -1320.9045 0 572900 -1320.9045 -1320.9045 -0.028862355 -0.021210791 -0.058916276 -0.0064599988 -1320.9045 0 573000 -1320.9045 -1320.9045 -1.2595272e-05 -0.00016555205 0.00022702603 -9.92598e-05 -1320.9045 0 573100 -1320.9045 -1320.9045 -2.1454731e-06 -1.3981461e-07 -2.5021758e-06 -3.7944287e-06 -1320.9045 0 573200 -1320.9045 -1320.9045 -9.3423789e-09 5.8400554e-08 -1.4235636e-07 5.5928666e-08 -1320.9045 0 573236 -1320.9045 -1320.9045 -3.534456e-08 -6.7811582e-08 -4.8609575e-08 1.0387477e-08 -1320.9045 0 Loop time of 2.36457 on 1 procs for 1108 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.86788784 -1320.90450813 -1320.90450813 Force two-norm initial, final = 9.00532 9.3267e-11 Force max component initial, final = 8.32715 6.87125e-11 Final line search alpha, max atom move = 1 6.87125e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8353 | 1.8353 | 1.8353 | 0.0 | 77.61 Neigh | 0.2452 | 0.2452 | 0.2452 | 0.0 | 10.37 Comm | 0.10774 | 0.10774 | 0.10774 | 0.0 | 4.56 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.05 Other | | 0.1748 | | | 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 = 219 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 : 573236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573236 -1320.2137 -1320.2137 3349.6069 -1595.3726 1701.523 9942.6704 -1320.2137 0 573300 -1320.2647 -1320.2647 32.685177 -25.299469 38.673268 84.681732 -1320.2647 0 573400 -1320.2657 -1320.2657 -49.837248 -9.799484 -60.89841 -78.813849 -1320.2657 0 573500 -1320.2657 -1320.2657 16.656776 -2.7124709 0.70631862 51.97648 -1320.2657 0 573600 -1320.2657 -1320.2657 0.79144903 -0.064272946 0.93299184 1.5056282 -1320.2657 0 573700 -1320.2657 -1320.2657 0.0041458601 -0.0064650632 -0.0016726364 0.02057528 -1320.2657 0 573751 -1320.2657 -1320.2657 -0.030097701 0.054824785 -0.0014417572 -0.14367613 -1320.2657 0 Loop time of 1.68854 on 1 procs for 515 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.2137295 -1320.26566994 -1320.26566994 Force two-norm initial, final = 10.7936 0.000156829 Force max component initial, final = 10.0731 0.000145551 Final line search alpha, max atom move = 1 0.000145551 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1399 | 1.1399 | 1.1399 | 0.0 | 67.51 Neigh | 0.32747 | 0.32747 | 0.32747 | 0.0 | 19.39 Comm | 0.071263 | 0.071263 | 0.071263 | 0.0 | 4.22 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.04 Other | | 0.149 | | | 8.83 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: 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 = 179 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 : 573751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573751 -1319.561 -1319.561 3477.3593 -1479.0549 1597.0745 10314.058 -1319.561 0 573800 -1319.6121 -1319.6121 -913.06537 -803.96626 -1344.9938 -590.23602 -1319.6121 0 573900 -1319.6157 -1319.6157 -234.86796 -184.15488 -310.3585 -210.09051 -1319.6157 0 574000 -1319.6157 -1319.6157 -7.9492171 -13.799442 -7.2697153 -2.7784936 -1319.6157 0 574100 -1319.6157 -1319.6157 0.11724718 1.6091677 -0.68678313 -0.57064307 -1319.6157 0 574200 -1319.6157 -1319.6157 0.63369938 0.89083612 0.04979704 0.96046499 -1319.6157 0 574300 -1319.6157 -1319.6157 -0.24560708 -0.46365397 0.033225128 -0.30639242 -1319.6157 0 574370 -1319.6157 -1319.6157 -0.14286162 0.0084324278 -0.22135669 -0.21566059 -1319.6157 0 Loop time of 1.6843 on 1 procs for 619 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.56098557 -1319.6157 -1319.6157 Force two-norm initial, final = 11.1391 0.000336145 Force max component initial, final = 10.4529 0.000224405 Final line search alpha, max atom move = 1 0.000224405 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1448 | 1.1448 | 1.1448 | 0.0 | 67.97 Neigh | 0.31766 | 0.31766 | 0.31766 | 0.0 | 18.86 Comm | 0.063703 | 0.063703 | 0.063703 | 0.0 | 3.78 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.05 Other | | 0.1572 | | | 9.33 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: 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 = 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 : 574370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574370 -1318.9664 -1318.9664 3253.6238 -1348.4826 1389.1106 9720.2433 -1318.9664 0 574400 -1319.0108 -1319.0108 33.67451 227.89194 695.35856 -822.22698 -1319.0108 0 574500 -1319.0141 -1319.0141 -14.130434 -4.1407109 -8.4567229 -29.793868 -1319.0141 0 574600 -1319.0141 -1319.0141 -8.4124307 -17.112021 49.280468 -57.405739 -1319.0141 0 574700 -1319.0142 -1319.0142 3.518816 2.7965124 4.801963 2.9579725 -1319.0142 0 574800 -1319.0142 -1319.0142 -0.45254454 -0.54070243 -0.45869538 -0.35823582 -1319.0142 0 574900 -1319.0142 -1319.0142 -0.24507925 -0.1154489 -0.81563646 0.19584762 -1319.0142 0 575000 -1319.0142 -1319.0142 0.11793115 -0.033123002 0.26227366 0.1246428 -1319.0142 0 575100 -1319.0142 -1319.0142 0.055168849 0.030378593 0.065053025 0.070074929 -1319.0142 0 575200 -1319.0142 -1319.0142 -8.6515428e-06 4.1888079e-07 -1.5272379e-05 -1.1101131e-05 -1319.0142 0 575300 -1319.0142 -1319.0142 -3.2347623e-07 -1.4007725e-07 -5.0506815e-07 -3.2528328e-07 -1319.0142 0 575327 -1319.0142 -1319.0142 5.2157571e-08 1.060701e-07 1.9497942e-08 3.0904673e-08 -1319.0142 0 Loop time of 2.61381 on 1 procs for 957 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.96644104 -1319.01415412 -1319.01415412 Force two-norm initial, final = 10.4667 1.43332e-10 Force max component initial, final = 9.85479 1.07586e-10 Final line search alpha, max atom move = 1 1.07586e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7779 | 1.7779 | 1.7779 | 0.0 | 68.02 Neigh | 0.5159 | 0.5159 | 0.5159 | 0.0 | 19.74 Comm | 0.096398 | 0.096398 | 0.096398 | 0.0 | 3.69 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.04 Other | | 0.2222 | | | 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: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 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 : 575327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575327 -1318.4564 -1318.4564 2816.2924 -1154.4386 1163.9206 8439.3953 -1318.4564 0 575400 -1318.4919 -1318.4919 78.84555 268.43967 203.38399 -235.28701 -1318.4919 0 575500 -1318.4927 -1318.4927 -12.630508 -0.019224398 12.811161 -50.68346 -1318.4927 0 575600 -1318.4927 -1318.4927 -0.93793712 1.6830091 -7.8490308 3.3522103 -1318.4927 0 575700 -1318.4927 -1318.4927 -1.1749379 -1.1862899 -2.7925751 0.45405122 -1318.4927 0 575800 -1318.4927 -1318.4927 -0.072912999 -0.41778885 -0.54737805 0.7464279 -1318.4927 0 575900 -1318.4927 -1318.4927 -0.053941237 -0.072967263 -0.022589092 -0.066267356 -1318.4927 0 576000 -1318.4927 -1318.4927 0.021507146 0.029994047 0.034031995 0.00049539476 -1318.4927 0 576100 -1318.4927 -1318.4927 0.0063770886 0.0064174946 0.0056381152 0.007075656 -1318.4927 0 576200 -1318.4927 -1318.4927 8.4763152e-05 6.4633378e-05 8.3009466e-05 0.00010664661 -1318.4927 0 576300 -1318.4927 -1318.4927 3.9639838e-06 5.2754359e-06 8.5125886e-06 -1.8960731e-06 -1318.4927 0 576305 -1318.4927 -1318.4927 -1.2946886e-07 7.0619195e-08 -3.0239565e-07 -1.5663013e-07 -1318.4927 0 Loop time of 1.95057 on 1 procs for 978 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.45642594 -1318.49267178 -1318.49267178 Force two-norm initial, final = 9.07916 1.04332e-09 Force max component initial, final = 8.55924 3.06775e-10 Final line search alpha, max atom move = 1 3.06775e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4899 | 1.4899 | 1.4899 | 0.0 | 76.38 Neigh | 0.16303 | 0.16303 | 0.16303 | 0.0 | 8.36 Comm | 0.10036 | 0.10036 | 0.10036 | 0.0 | 5.15 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.06 Other | | 0.1959 | | | 10.04 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 129 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 : 576305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576305 -1318.0441 -1318.0441 2299.5601 -915.31647 920.82105 6893.1758 -1318.0441 0 576400 -1318.0682 -1318.0682 -10.385205 -5.172658 -152.39004 126.40708 -1318.0682 0 576500 -1318.0684 -1318.0684 13.375281 17.571947 8.8268984 13.726998 -1318.0684 0 576600 -1318.0684 -1318.0684 0.4802526 3.5688447 -10.187775 8.0596884 -1318.0684 0 576700 -1318.0684 -1318.0684 0.66415948 0.11491172 0.24971257 1.6278541 -1318.0684 0 576800 -1318.0684 -1318.0684 0.48689196 0.74407428 0.83677326 -0.12017167 -1318.0684 0 576900 -1318.0684 -1318.0684 0.79808073 1.8130706 1.4930985 -0.91192689 -1318.0684 0 577000 -1318.0684 -1318.0684 0.2128701 -0.61335641 1.0106659 0.24130081 -1318.0684 0 577100 -1318.0684 -1318.0684 0.084971221 0.16890244 -0.19151552 0.27752674 -1318.0684 0 577200 -1318.0684 -1318.0684 -0.39287352 0.34874715 -0.9200528 -0.60731492 -1318.0684 0 577300 -1318.0684 -1318.0684 -0.070608926 -0.1128126 0.029570728 -0.12858491 -1318.0684 0 577322 -1318.0684 -1318.0684 -0.029708248 -0.058323237 0.028589138 -0.059390646 -1318.0684 0 Loop time of 3.17491 on 1 procs for 1017 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 = -1318.04408545 -1318.06837335 -1318.06837335 Force two-norm initial, final = 7.40573 0.000101364 Force max component initial, final = 6.99328 6.02522e-05 Final line search alpha, max atom move = 1 6.02522e-05 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3648 | 2.3648 | 2.3648 | 0.0 | 74.48 Neigh | 0.37576 | 0.37576 | 0.37576 | 0.0 | 11.84 Comm | 0.144 | 0.144 | 0.144 | 0.0 | 4.54 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.04 Other | | 0.2888 | | | 9.10 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: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 181 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 : 577322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577322 -1317.7337 -1317.7337 1721.2086 -708.59708 674.18624 5198.0367 -1317.7337 0 577400 -1317.7474 -1317.7474 9.8196504 -39.814144 44.608027 24.665069 -1317.7474 0 577500 -1317.7477 -1317.7477 -20.782039 -23.08264 55.026543 -94.29002 -1317.7477 0 577600 -1317.7477 -1317.7477 2.8713537 10.742344 2.2402068 -4.3684894 -1317.7477 0 577700 -1317.7477 -1317.7477 -1.3981365 2.1101194 -2.5473245 -3.7572044 -1317.7477 0 577800 -1317.7477 -1317.7477 0.098120366 0.43437515 -0.94390929 0.80389523 -1317.7477 0 577900 -1317.7477 -1317.7477 0.020380327 0.049992252 0.0020570446 0.0090916835 -1317.7477 0 578000 -1317.7477 -1317.7477 0.018646876 -0.085072383 -0.019172208 0.16018522 -1317.7477 0 578043 -1317.7477 -1317.7477 0.0019336581 0.0053930078 0.0044332813 -0.0040253147 -1317.7477 0 Loop time of 1.74135 on 1 procs for 721 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 = -1317.73368378 -1317.74766995 -1317.74766995 Force two-norm initial, final = 5.58283 1.06857e-05 Force max component initial, final = 5.27492 5.47406e-06 Final line search alpha, max atom move = 1 5.47406e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3418 | 1.3418 | 1.3418 | 0.0 | 77.05 Neigh | 0.18255 | 0.18255 | 0.18255 | 0.0 | 10.48 Comm | 0.053405 | 0.053405 | 0.053405 | 0.0 | 3.07 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.05 Other | | 0.1625 | | | 9.33 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: 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 = 143 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 : 578043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578043 -1317.5277 -1317.5277 1108.4228 -541.67936 431.19796 3435.7497 -1317.5277 0 578100 -1317.5337 -1317.5337 -108.5154 -119.75878 -115.64439 -90.143019 -1317.5337 0 578200 -1317.5339 -1317.5339 -25.136739 -45.773338 -18.663162 -10.973716 -1317.5339 0 578300 -1317.5339 -1317.5339 -0.72196136 -1.2416341 0.07310741 -0.99735738 -1317.5339 0 578400 -1317.5339 -1317.5339 0.071798057 -0.13662758 -0.087206934 0.43922868 -1317.5339 0 578500 -1317.5339 -1317.5339 0.84570849 0.0093439922 1.5639858 0.96379568 -1317.5339 0 578600 -1317.5339 -1317.5339 -0.0015314592 -0.46100267 0.28415041 0.17225788 -1317.5339 0 578700 -1317.5339 -1317.5339 -0.07327122 -0.34009112 0.23523857 -0.11496112 -1317.5339 0 578800 -1317.5339 -1317.5339 -0.018045703 -0.059264286 0.10239001 -0.097262829 -1317.5339 0 578900 -1317.5339 -1317.5339 -0.0036677264 -0.005531188 -0.0018419075 -0.0036300835 -1317.5339 0 579000 -1317.5339 -1317.5339 -3.9920035e-05 -0.00013370391 -2.7904787e-05 4.1848589e-05 -1317.5339 0 579100 -1317.5339 -1317.5339 2.9422702e-06 2.8347092e-06 2.7903002e-06 3.2018011e-06 -1317.5339 0 579187 -1317.5339 -1317.5339 4.7489091e-08 7.7891035e-08 3.7823893e-08 2.6752344e-08 -1317.5339 0 Loop time of 3.24445 on 1 procs for 1144 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.5277294 -1317.53392585 -1317.53392585 Force two-norm initial, final = 3.69887 2.16105e-10 Force max component initial, final = 3.48728 7.90717e-11 Final line search alpha, max atom move = 1 7.90717e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5774 | 2.5774 | 2.5774 | 0.0 | 79.44 Neigh | 0.25009 | 0.25009 | 0.25009 | 0.0 | 7.71 Comm | 0.14532 | 0.14532 | 0.14532 | 0.0 | 4.48 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Modify | 0.0013838 | 0.0013838 | 0.0013838 | 0.0 | 0.04 Other | | 0.2699 | | | 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: 59680 ave 59680 max 59680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59680 Ave neighs/atom = 514.483 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579187 -1317.4261 -1317.4261 584.4864 -204.05919 214.69293 1742.8255 -1317.4261 0 579200 -1317.4274 -1317.4274 28.753867 -444.66792 268.32623 262.60329 -1317.4274 0 579300 -1317.4277 -1317.4277 -12.129526 18.910598 -40.658168 -14.641008 -1317.4277 0 579400 -1317.4277 -1317.4277 -1.5018261 -2.2784612 -1.0444168 -1.1826004 -1317.4277 0 579500 -1317.4277 -1317.4277 -0.34252895 -1.474489 -1.4711292 1.9180313 -1317.4277 0 579600 -1317.4277 -1317.4277 0.023208709 -0.031859754 -0.0030235257 0.10450941 -1317.4277 0 579700 -1317.4277 -1317.4277 2.0003609e-05 -0.0032983214 -0.0049389172 0.0082972494 -1317.4277 0 579784 -1317.4277 -1317.4277 1.3845724e-05 2.7791863e-05 2.2561271e-05 -8.8159625e-06 -1317.4277 0 Loop time of 2.03515 on 1 procs for 597 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 = -1317.42614234 -1317.42773748 -1317.42773748 Force two-norm initial, final = 1.86328 6.9049e-08 Force max component initial, final = 1.7692 2.82148e-08 Final line search alpha, max atom move = 1 2.82148e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.46 | 1.46 | 1.46 | 0.0 | 71.74 Neigh | 0.30057 | 0.30057 | 0.30057 | 0.0 | 14.77 Comm | 0.074378 | 0.074378 | 0.074378 | 0.0 | 3.65 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.04 Other | | 0.1992 | | | 9.79 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: 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 = 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 : 579784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579784 -1317.429 -1317.429 -23.457744 -24.437081 -8.9838073 -36.952343 -1317.429 0 579800 -1317.429 -1317.429 2.282858 6.1316253 -0.19259551 0.90954422 -1317.429 0 579900 -1317.429 -1317.429 0.02270872 0.72595957 -0.87834825 0.22051484 -1317.429 0 580000 -1317.429 -1317.429 0.0030398517 0.082884356 -0.21620392 0.14243912 -1317.429 0 580100 -1317.429 -1317.429 0.01842739 -0.086731959 0.11203109 0.029983037 -1317.429 0 580200 -1317.429 -1317.429 0.00087418445 0.015669409 -0.025208431 0.012161576 -1317.429 0 580300 -1317.429 -1317.429 -3.6003953e-07 -5.8126202e-06 3.8919502e-06 8.4055135e-07 -1317.429 0 580307 -1317.429 -1317.429 6.6854979e-06 0.00010371658 8.6068379e-05 -0.00016972847 -1317.429 0 Loop time of 1.62278 on 1 procs for 523 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 = -1317.42898627 -1317.42898648 -1317.42898648 Force two-norm initial, final = 0.0459701 2.21193e-07 Force max component initial, final = 0.0375144 1.7231e-07 Final line search alpha, max atom move = 1 1.7231e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.318 | 1.318 | 1.318 | 0.0 | 81.22 Neigh | 0.0023129 | 0.0023129 | 0.0023129 | 0.0 | 0.14 Comm | 0.1035 | 0.1035 | 0.1035 | 0.0 | 6.38 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.04 Other | | 0.1981 | | | 12.21 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: 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 = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580307 -1317.5361 -1317.5361 -574.56992 285.36527 -225.78998 -1783.2851 -1317.5361 0 580400 -1317.5377 -1317.5377 -136.60131 -113.9912 -106.03012 -189.7826 -1317.5377 0 580500 -1317.5377 -1317.5377 0.55121187 0.31810253 0.78246332 0.55306977 -1317.5377 0 580600 -1317.5377 -1317.5377 -1.0682562 -2.5278011 0.52677848 -1.203746 -1317.5377 0 580700 -1317.5377 -1317.5377 -0.28427638 -0.30481198 -0.34801958 -0.19999759 -1317.5377 0 580800 -1317.5377 -1317.5377 0.0025857376 0.019736885 0.0036188603 -0.015598532 -1317.5377 0 580900 -1317.5377 -1317.5377 -0.037294626 -0.013240895 -0.02618895 -0.072454034 -1317.5377 0 581000 -1317.5377 -1317.5377 -0.001946299 -0.0018386445 -0.0016789284 -0.0023213241 -1317.5377 0 581100 -1317.5377 -1317.5377 -2.2926769e-05 -2.4335609e-05 -4.4488025e-05 4.3327978e-08 -1317.5377 0 581153 -1317.5377 -1317.5377 -1.2632179e-07 -4.5076854e-07 5.9958992e-07 -5.2778676e-07 -1317.5377 0 Loop time of 2.78127 on 1 procs for 846 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.53610329 -1317.53769633 -1317.53769633 Force two-norm initial, final = 1.9113 9.3851e-10 Force max component initial, final = 1.81041 6.08667e-10 Final line search alpha, max atom move = 1 6.08667e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1684 | 2.1684 | 2.1684 | 0.0 | 77.96 Neigh | 0.28609 | 0.28609 | 0.28609 | 0.0 | 10.29 Comm | 0.11215 | 0.11215 | 0.11215 | 0.0 | 4.03 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.04 Other | | 0.2134 | | | 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: 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 = 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 : 581153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581153 -1317.7476 -1317.7476 -1055.6847 520.71964 -413.43644 -3274.3374 -1317.7476 0 581200 -1317.7533 -1317.7533 -171.40472 -65.140887 -338.70465 -110.36862 -1317.7533 0 581300 -1317.7536 -1317.7536 5.701994 5.5437895 4.7518569 6.8103355 -1317.7536 0 581400 -1317.7536 -1317.7536 0.26298488 0.52930397 0.07924962 0.18040105 -1317.7536 0 581500 -1317.7536 -1317.7536 -1.0507702 -0.56635024 -1.5777968 -1.0081636 -1317.7536 0 581600 -1317.7536 -1317.7536 -0.4444481 0.53613531 -0.54955363 -1.319926 -1317.7536 0 581700 -1317.7536 -1317.7536 0.088753728 -0.037227853 -0.0054127524 0.30890179 -1317.7536 0 581800 -1317.7536 -1317.7536 -0.077805915 -0.027027212 -0.066797783 -0.13959275 -1317.7536 0 581900 -1317.7536 -1317.7536 1.626693e-06 3.5210643e-05 7.9814956e-06 -3.831206e-05 -1317.7536 0 582000 -1317.7536 -1317.7536 1.9048698e-06 2.8605801e-06 5.2682984e-07 2.3271995e-06 -1317.7536 0 582100 -1317.7536 -1317.7536 -1.5484008e-07 -9.2991501e-08 1.7910207e-07 -5.5063081e-07 -1317.7536 0 582136 -1317.7536 -1317.7536 1.884092e-08 -1.6142382e-07 4.443197e-08 1.7351461e-07 -1317.7536 0 Loop time of 2.35948 on 1 procs for 983 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.74759401 -1317.75359839 -1317.75359839 Force two-norm initial, final = 3.52495 2.45809e-10 Force max component initial, final = 3.32389 1.76142e-10 Final line search alpha, max atom move = 1 1.76142e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8192 | 1.8192 | 1.8192 | 0.0 | 77.10 Neigh | 0.23878 | 0.23878 | 0.23878 | 0.0 | 10.12 Comm | 0.097799 | 0.097799 | 0.097799 | 0.0 | 4.14 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.05 Other | | 0.2022 | | | 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: 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 = 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 : 582136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582136 -1318.0624 -1318.0624 -1597.2155 646.03521 -615.38127 -4822.3004 -1318.0624 0 582200 -1318.0754 -1318.0754 -33.265552 314.47016 -12.668515 -401.5983 -1318.0754 0 582300 -1318.0757 -1318.0757 -9.3603457 -11.712926 -4.6380418 -11.730069 -1318.0757 0 582400 -1318.0757 -1318.0757 0.35492088 2.2907897 0.95494009 -2.1809671 -1318.0757 0 582500 -1318.0757 -1318.0757 -1.4787893 -6.8198514 -0.95571538 3.3391988 -1318.0757 0 582600 -1318.0757 -1318.0757 0.27136189 -0.016726233 0.50337026 0.32744164 -1318.0757 0 582700 -1318.0757 -1318.0757 0.055557214 -0.061511031 0.17923807 0.048944608 -1318.0757 0 582800 -1318.0757 -1318.0757 0.062424332 0.033892764 0.16892797 -0.015547739 -1318.0757 0 582900 -1318.0757 -1318.0757 -0.0097573786 0.046481052 -0.043250898 -0.032502289 -1318.0757 0 583000 -1318.0757 -1318.0757 -0.02687362 -0.030196246 -0.019122941 -0.031301672 -1318.0757 0 583100 -1318.0757 -1318.0757 -0.00061100577 -0.00069084379 -0.00027975492 -0.0008624186 -1318.0757 0 583168 -1318.0757 -1318.0757 -0.00060398044 -0.00114918 -0.0027289926 0.0020662313 -1318.0757 0 Loop time of 2.10958 on 1 procs for 1032 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.06242249 -1318.07567454 -1318.07567454 Force two-norm initial, final = 5.17504 3.7078e-06 Force max component initial, final = 4.89462 2.76941e-06 Final line search alpha, max atom move = 1 2.76941e-06 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5666 | 1.5666 | 1.5666 | 0.0 | 74.26 Neigh | 0.19854 | 0.19854 | 0.19854 | 0.0 | 9.41 Comm | 0.077965 | 0.077965 | 0.077965 | 0.0 | 3.70 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.06 Other | | 0.265 | | | 12.56 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 583168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583168 -1318.4792 -1318.4792 -2074.8679 784.21372 -796.03991 -6212.7775 -1318.4792 0 583200 -1318.5002 -1318.5002 286.38778 -81.974619 571.59073 369.54724 -1318.5002 0 583300 -1318.5017 -1318.5017 23.300593 13.602623 19.486929 36.812226 -1318.5017 0 583400 -1318.5018 -1318.5018 0.87817956 2.6100332 5.6307818 -5.6062764 -1318.5018 0 583500 -1318.5018 -1318.5018 -9.5296465 -13.538566 -18.640609 3.5902356 -1318.5018 0 583600 -1318.5018 -1318.5018 0.13493234 0.19088138 -0.67461495 0.8885306 -1318.5018 0 583700 -1318.5018 -1318.5018 -0.43601845 -1.0511383 -0.31405896 0.057141876 -1318.5018 0 583800 -1318.5018 -1318.5018 -0.0055934753 0.027081761 -0.037770442 -0.0060917454 -1318.5018 0 583900 -1318.5018 -1318.5018 -0.00022536681 0.0021484552 0.00025388953 -0.0030784452 -1318.5018 0 584000 -1318.5018 -1318.5018 7.5435951e-05 5.9140742e-05 6.3995048e-05 0.00010317206 -1318.5018 0 584100 -1318.5018 -1318.5018 -2.0042343e-06 1.0329529e-06 -1.2106642e-06 -5.8349915e-06 -1318.5018 0 584182 -1318.5018 -1318.5018 2.4471289e-08 -6.7009191e-08 -1.8641886e-08 1.5906495e-07 -1318.5018 0 Loop time of 1.86935 on 1 procs for 1014 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.47915249 -1318.50178965 -1318.50178965 Force two-norm initial, final = 6.66554 1.77219e-10 Force max component initial, final = 6.30466 1.6142e-10 Final line search alpha, max atom move = 1 1.6142e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3896 | 1.3896 | 1.3896 | 0.0 | 74.34 Neigh | 0.24289 | 0.24289 | 0.24289 | 0.0 | 12.99 Comm | 0.064542 | 0.064542 | 0.064542 | 0.0 | 3.45 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.06 Other | | 0.171 | | | 9.15 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: 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 = 181 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 : 584182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584182 -1318.9915 -1318.9915 -2477.0371 1013.8681 -975.38464 -7469.5947 -1318.9915 0 584200 -1319.0202 -1319.0202 465.99278 -173.50233 1069.4919 501.98873 -1319.0202 0 584300 -1319.0246 -1319.0246 -15.192136 7.5741531 -39.668917 -13.481643 -1319.0246 0 584400 -1319.0248 -1319.0248 -4.0900092 -42.207349 16.626064 13.311257 -1319.0248 0 584500 -1319.0248 -1319.0248 -1.7062077 -0.70974801 -2.5666115 -1.8422635 -1319.0248 0 584600 -1319.0248 -1319.0248 -1.542616 -1.8851813 0.4963298 -3.2389965 -1319.0248 0 584700 -1319.0248 -1319.0248 2.0728858 2.8356375 1.6959684 1.6870516 -1319.0248 0 584800 -1319.0248 -1319.0248 0.064474907 0.16256127 0.11761276 -0.086749306 -1319.0248 0 584900 -1319.0248 -1319.0248 0.0013768257 0.00033435686 0.0029621687 0.00083395141 -1319.0248 0 585000 -1319.0248 -1319.0248 4.750796e-05 5.0677178e-05 4.6344291e-05 4.5502412e-05 -1319.0248 0 585100 -1319.0248 -1319.0248 2.1122943e-07 -2.5122347e-07 4.36153e-09 8.8055023e-07 -1319.0248 0 585200 -1319.0248 -1319.0248 -9.1380561e-08 -1.4570364e-07 -2.5084673e-07 1.2240869e-07 -1319.0248 0 585216 -1319.0248 -1319.0248 -7.6001168e-08 -1.9219024e-07 -1.1163267e-07 7.5819406e-08 -1319.0248 0 Loop time of 2.49051 on 1 procs for 1034 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.99153425 -1319.02480912 -1319.02480912 Force two-norm initial, final = 8.0254 2.80382e-10 Force max component initial, final = 7.57807 1.94907e-10 Final line search alpha, max atom move = 1 1.94907e-10 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8505 | 1.8505 | 1.8505 | 0.0 | 74.30 Neigh | 0.26799 | 0.26799 | 0.26799 | 0.0 | 10.76 Comm | 0.089731 | 0.089731 | 0.089731 | 0.0 | 3.60 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.01 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.06 Other | | 0.2806 | | | 11.27 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 = 184 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 : 585216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585216 -1319.5847 -1319.5847 -2817.8002 1163.0547 -1185.1767 -8431.2785 -1319.5847 0 585300 -1319.6271 -1319.6271 -445.70076 -939.98459 -177.61281 -219.50489 -1319.6271 0 585400 -1319.6279 -1319.6279 -4.7430723 -18.570796 24.293191 -19.951611 -1319.6279 0 585500 -1319.6279 -1319.6279 5.2377155 4.7312888 6.9177107 4.0641469 -1319.6279 0 585600 -1319.6279 -1319.6279 -0.18052096 -0.90885726 0.84549972 -0.47820534 -1319.6279 0 585700 -1319.6279 -1319.6279 0.065745409 0.74479734 -0.44298906 -0.10457206 -1319.6279 0 585800 -1319.6279 -1319.6279 -0.43505505 -0.59421293 -0.13108802 -0.5798642 -1319.6279 0 585900 -1319.6279 -1319.6279 -0.020250194 -0.18037957 0.075828608 0.043800376 -1319.6279 0 586000 -1319.6279 -1319.6279 -0.00043014173 -5.5417141e-05 0.00020246898 -0.001437477 -1319.6279 0 586100 -1319.6279 -1319.6279 -0.00012427522 -0.00032036867 0.00050999473 -0.00056245171 -1319.6279 0 586200 -1319.6279 -1319.6279 -4.3048453e-06 -2.691753e-06 -6.3033229e-06 -3.91946e-06 -1319.6279 0 586299 -1319.6279 -1319.6279 1.9766397e-08 1.8177134e-08 1.4535394e-08 2.6586662e-08 -1319.6279 0 Loop time of 2.68908 on 1 procs for 1083 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 = -1319.58465663 -1319.62793521 -1319.62793521 Force two-norm initial, final = 9.07443 5.34701e-11 Force max component initial, final = 8.55104 2.69654e-11 Final line search alpha, max atom move = 1 2.69654e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0328 | 2.0328 | 2.0328 | 0.0 | 75.59 Neigh | 0.32906 | 0.32906 | 0.32906 | 0.0 | 12.24 Comm | 0.086156 | 0.086156 | 0.086156 | 0.0 | 3.20 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.01 Modify | 0.0015194 | 0.0015194 | 0.0015194 | 0.0 | 0.06 Other | | 0.2392 | | | 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: 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 = 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 : 586299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586299 -1320.2294 -1320.2294 -3056.4912 1215.9219 -1373.2344 -9012.1611 -1320.2294 0 586300 -1320.2317 -1320.2317 1468.2477 2539.5766 1579.2411 285.92524 -1320.2317 0 586400 -1320.2787 -1320.2787 -84.661259 190.2079 -435.18726 -9.004423 -1320.2787 0 586500 -1320.279 -1320.279 3.4965045 53.479918 -50.800427 7.8100229 -1320.279 0 586600 -1320.2791 -1320.2791 23.345039 28.624632 5.8784615 35.532024 -1320.2791 0 586700 -1320.2791 -1320.2791 2.3546622 7.0189406 -2.0889591 2.1340052 -1320.2791 0 586800 -1320.2791 -1320.2791 -0.079188576 -0.098442557 -0.35839632 0.21927315 -1320.2791 0 586900 -1320.2791 -1320.2791 -0.053131835 0.30895215 -0.1865495 -0.28179815 -1320.2791 0 586954 -1320.2791 -1320.2791 0.23254413 0.076132638 0.34183975 0.27965999 -1320.2791 0 Loop time of 2.05021 on 1 procs for 655 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 = -1320.22942633 -1320.2790584 -1320.2790584 Force two-norm initial, final = 9.70716 0.000496587 Force max component initial, final = 9.13694 0.000346468 Final line search alpha, max atom move = 1 0.000346468 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3703 | 1.3703 | 1.3703 | 0.0 | 66.84 Neigh | 0.38052 | 0.38052 | 0.38052 | 0.0 | 18.56 Comm | 0.097458 | 0.097458 | 0.097458 | 0.0 | 4.75 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.04 Other | | 0.2009 | | | 9.80 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: 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 = 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 : 586954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586954 -1320.8715 -1320.8715 -2922.8702 1327.6542 -1452.172 -8644.0927 -1320.8715 0 587000 -1320.9161 -1320.9161 340.1639 278.71632 782.3999 -40.624537 -1320.9161 0 587100 -1320.9185 -1320.9185 -14.960117 -48.92993 52.583943 -48.534365 -1320.9185 0 587200 -1320.9185 -1320.9185 1.0731533 -0.44430416 10.039765 -6.3760005 -1320.9185 0 587300 -1320.9185 -1320.9185 -6.0680448 -3.667131 -3.9442666 -10.592737 -1320.9185 0 587400 -1320.9185 -1320.9185 0.044618988 0.14439468 -0.0025266536 -0.0080110643 -1320.9185 0 587417 -1320.9185 -1320.9185 -0.077549138 -0.015195969 -0.028363802 -0.18908764 -1320.9185 0 Loop time of 1.51342 on 1 procs for 463 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.87145436 -1320.91849966 -1320.91849966 Force two-norm initial, final = 9.36545 0.000243193 Force max component initial, final = 8.76052 0.000191647 Final line search alpha, max atom move = 1 0.000191647 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99524 | 0.99524 | 0.99524 | 0.0 | 65.76 Neigh | 0.33578 | 0.33578 | 0.33578 | 0.0 | 22.19 Comm | 0.059618 | 0.059618 | 0.059618 | 0.0 | 3.94 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.04 Other | | 0.122 | | | 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: 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 = 172 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 : 587417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587417 -1321.4223 -1321.4223 -2508.0293 1300.5983 -1463.2439 -7361.4422 -1321.4223 0 587500 -1321.4556 -1321.4556 20.789446 155.74365 -95.931898 2.5565901 -1321.4556 0 587600 -1321.456 -1321.456 19.715626 46.808682 -19.603221 31.941416 -1321.456 0 587700 -1321.456 -1321.456 -17.077563 -14.438926 -3.902329 -32.891435 -1321.456 0 587800 -1321.456 -1321.456 3.8402047 -1.3175715 11.706334 1.1318517 -1321.456 0 587900 -1321.456 -1321.456 0.86889268 1.8526953 2.1159224 -1.3619397 -1321.456 0 588000 -1321.456 -1321.456 0.12287085 -0.66108694 0.62587008 0.4038294 -1321.456 0 588100 -1321.456 -1321.456 0.038061037 -0.011237474 0.12508529 0.00033529035 -1321.456 0 588200 -1321.456 -1321.456 -0.0046381602 0.02613216 -0.016529566 -0.023517075 -1321.456 0 588300 -1321.456 -1321.456 -1.5536159e-05 7.9905952e-05 -4.1420826e-06 -0.00012237235 -1321.456 0 588381 -1321.456 -1321.456 6.1459089e-08 -1.030309e-07 -2.4661803e-07 5.3402619e-07 -1321.456 0 Loop time of 2.20405 on 1 procs for 964 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.42234746 -1321.45596627 -1321.45596627 Force two-norm initial, final = 8.03705 1.31901e-09 Force max component initial, final = 7.45801 5.41068e-10 Final line search alpha, max atom move = 1 5.41068e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6137 | 1.6137 | 1.6137 | 0.0 | 73.22 Neigh | 0.26577 | 0.26577 | 0.26577 | 0.0 | 12.06 Comm | 0.077561 | 0.077561 | 0.077561 | 0.0 | 3.52 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.06 Other | | 0.2453 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 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 = 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 : 588381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588381 -1321.7653 -1321.7653 -1505.1678 1268.701 -1340.7369 -4443.4676 -1321.7653 0 588400 -1321.7761 -1321.7761 411.36851 455.37483 297.15738 481.57331 -1321.7761 0 588500 -1321.7777 -1321.7777 -36.078993 -34.481953 -33.335248 -40.419778 -1321.7777 0 588600 -1321.7778 -1321.7778 -4.6372461 -6.545797 -6.5846697 -0.78127176 -1321.7778 0 588700 -1321.7778 -1321.7778 0.62951362 0.50823141 0.40476304 0.97554642 -1321.7778 0 588800 -1321.7778 -1321.7778 -0.13537449 0.10238904 -0.34093245 -0.16758005 -1321.7778 0 588900 -1321.7778 -1321.7778 0.26622008 1.1971224 -0.48577674 0.087314554 -1321.7778 0 589000 -1321.7778 -1321.7778 0.077128023 0.12821726 0.16507865 -0.061911841 -1321.7778 0 589100 -1321.7778 -1321.7778 -0.082333333 -0.047430335 -0.097592562 -0.1019771 -1321.7778 0 589200 -1321.7778 -1321.7778 0.00039270113 0.00072911921 9.9426645e-05 0.00034955753 -1321.7778 0 589300 -1321.7778 -1321.7778 -1.5718999e-05 -2.8910266e-05 1.6441035e-05 -3.4687765e-05 -1321.7778 0 589388 -1321.7778 -1321.7778 -1.5265807e-08 -6.1011413e-09 -8.0283198e-08 4.0586918e-08 -1321.7778 0 Loop time of 2.52025 on 1 procs for 1007 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.76534396 -1321.77776336 -1321.77776336 Force two-norm initial, final = 5.0656 1.10152e-10 Force max component initial, final = 4.50047 8.13079e-11 Final line search alpha, max atom move = 1 8.13079e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9114 | 1.9114 | 1.9114 | 0.0 | 75.84 Neigh | 0.21826 | 0.21826 | 0.21826 | 0.0 | 8.66 Comm | 0.10072 | 0.10072 | 0.10072 | 0.0 | 4.00 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.05 Other | | 0.2884 | | | 11.44 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: 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 = 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 : 589388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589388 -1321.7846 -1321.7846 -21.514496 1142.0264 -1049.7046 -156.86533 -1321.7846 0 589400 -1321.7847 -1321.7847 -15.071456 -65.955473 24.545258 -3.8041542 -1321.7847 0 589500 -1321.7847 -1321.7847 -0.20276052 0.33771267 -1.0425478 0.096553614 -1321.7847 0 589600 -1321.7847 -1321.7847 0.019556799 0.016658881 -0.087304523 0.12931604 -1321.7847 0 589700 -1321.7847 -1321.7847 0.021377746 0.025378343 -0.0054500208 0.044204917 -1321.7847 0 589755 -1321.7847 -1321.7847 0.00026029098 0.0085433867 -0.0051829642 -0.0025795496 -1321.7847 0 Loop time of 1.11301 on 1 procs for 367 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.7846196 -1321.78473145 -1321.78473145 Force two-norm initial, final = 1.57978 1.07282e-05 Force max component initial, final = 1.15649 8.65078e-06 Final line search alpha, max atom move = 1 8.65078e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94292 | 0.94292 | 0.94292 | 0.0 | 84.72 Neigh | 0.035546 | 0.035546 | 0.035546 | 0.0 | 3.19 Comm | 0.022159 | 0.022159 | 0.022159 | 0.0 | 1.99 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.04 Other | | 0.1118 | | | 10.05 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 = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589755 -1321.4347 -1321.4347 1712.2474 823.05208 -532.29831 4845.9883 -1321.4347 0 589800 -1321.4472 -1321.4472 42.137135 65.104789 34.469804 26.836812 -1321.4472 0 589900 -1321.448 -1321.448 6.0536129 3.7181921 3.546986 10.89566 -1321.448 0 590000 -1321.448 -1321.448 -7.8989434 -6.1099619 -6.964039 -10.622829 -1321.448 0 590100 -1321.448 -1321.448 0.51189858 -0.50056467 2.498728 -0.46246759 -1321.448 0 590200 -1321.448 -1321.448 0.30826464 0.40079302 0.17754597 0.34645493 -1321.448 0 590300 -1321.448 -1321.448 5.2306866e-06 4.601145e-05 -4.6741084e-06 -2.5645282e-05 -1321.448 0 590400 -1321.448 -1321.448 4.1040001e-07 -1.1269492e-07 4.0650723e-07 9.3738772e-07 -1321.448 0 590418 -1321.448 -1321.448 -1.1190537e-07 -6.3525683e-08 -9.4560797e-08 -1.7762963e-07 -1321.448 0 Loop time of 1.97616 on 1 procs for 663 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.4346936 -1321.44803398 -1321.44803398 Force two-norm initial, final = 5.23136 3.57903e-10 Force max component initial, final = 4.90733 1.79871e-10 Final line search alpha, max atom move = 1 1.79871e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3364 | 1.3364 | 1.3364 | 0.0 | 67.63 Neigh | 0.30286 | 0.30286 | 0.30286 | 0.0 | 15.33 Comm | 0.11998 | 0.11998 | 0.11998 | 0.0 | 6.07 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.04 Other | | 0.2158 | | | 10.92 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: 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 = 133 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 : 590418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590418 -1320.781 -1320.781 3237.1774 443.26009 -100.26457 9368.5367 -1320.781 0 590500 -1320.828 -1320.828 23.648879 58.172645 -93.078211 105.8522 -1320.828 0 590600 -1320.8284 -1320.8284 -34.591411 -11.339472 -12.085942 -80.34882 -1320.8284 0 590700 -1320.8284 -1320.8284 3.3367333 -4.7424002 16.099941 -1.3473412 -1320.8284 0 590800 -1320.8284 -1320.8284 -2.1893284 -4.2591429 8.4038973 -10.71274 -1320.8284 0 590900 -1320.8284 -1320.8284 0.25862032 -0.4143076 2.0653037 -0.8751351 -1320.8284 0 590972 -1320.8284 -1320.8284 -8.0620035e-05 -0.0026359336 -0.0023364418 0.0047305153 -1320.8284 0 Loop time of 1.91873 on 1 procs for 554 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.78101917 -1320.82842391 -1320.82842391 Force two-norm initial, final = 9.94 1.37802e-05 Force max component initial, final = 9.48879 4.7909e-06 Final line search alpha, max atom move = 1 4.7909e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2443 | 1.2443 | 1.2443 | 0.0 | 64.85 Neigh | 0.47735 | 0.47735 | 0.47735 | 0.0 | 24.88 Comm | 0.071527 | 0.071527 | 0.071527 | 0.0 | 3.73 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.04 Other | | 0.1246 | | | 6.50 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: 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 = 201 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 : 590972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590972 -1319.9612 -1319.9612 4235.0985 -101.38385 283.38122 12523.298 -1319.9612 0 591000 -1320.0346 -1320.0346 -342.29336 35.557963 -272.22037 -790.21768 -1320.0346 0 591100 -1320.0408 -1320.0408 0.33391738 -97.394368 37.779472 60.616649 -1320.0408 0 591200 -1320.0409 -1320.0409 6.8302871 -4.5462048 16.61938 8.4176865 -1320.0409 0 591300 -1320.041 -1320.041 -24.856011 14.603377 -27.392387 -61.779022 -1320.041 0 591400 -1320.041 -1320.041 0.85631993 1.0530566 0.3471683 1.1687349 -1320.041 0 591500 -1320.041 -1320.041 -0.32715484 0.38532148 -0.99948488 -0.36730111 -1320.041 0 591600 -1320.041 -1320.041 -0.029880559 -0.32648607 0.1606064 0.076237996 -1320.041 0 591700 -1320.041 -1320.041 -0.00089762747 0.00012321849 -0.0018921076 -0.0009239933 -1320.041 0 591800 -1320.041 -1320.041 -3.36487e-06 -2.0972123e-06 -3.0759758e-06 -4.9214219e-06 -1320.041 0 591816 -1320.041 -1320.041 -3.5565137e-07 -6.5023243e-07 3.3008507e-07 -7.4680676e-07 -1320.041 0 Loop time of 2.62075 on 1 procs for 844 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.96118728 -1320.04095881 -1320.04095881 Force two-norm initial, final = 13.2625 1.06777e-09 Force max component initial, final = 12.6882 7.56579e-10 Final line search alpha, max atom move = 1 7.56579e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7762 | 1.7762 | 1.7762 | 0.0 | 67.77 Neigh | 0.49426 | 0.49426 | 0.49426 | 0.0 | 18.86 Comm | 0.10786 | 0.10786 | 0.10786 | 0.0 | 4.12 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.04 Other | | 0.2411 | | | 9.20 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 = 245 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 : 591816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591816 -1319.1011 -1319.1011 4675.4296 -354.14122 489.00112 13891.429 -1319.1011 0 591900 -1319.1938 -1319.1938 -91.775399 173.43504 -426.90615 -21.855085 -1319.1938 0 592000 -1319.1962 -1319.1962 50.727578 52.19855 79.432013 20.55217 -1319.1962 0 592100 -1319.1962 -1319.1962 -56.86835 -76.041937 -77.352695 -17.210417 -1319.1962 0 592200 -1319.1962 -1319.1962 4.7440884 3.7863198 1.0996599 9.3462855 -1319.1962 0 592300 -1319.1962 -1319.1962 -1.3476865 -2.1594748 -1.886279 0.002694246 -1319.1962 0 592400 -1319.1962 -1319.1962 -0.08475453 -0.15096542 -0.1525385 0.049240327 -1319.1962 0 592500 -1319.1962 -1319.1962 -0.0770636 -0.14079492 -0.10877891 0.018383036 -1319.1962 0 592600 -1319.1962 -1319.1962 -4.6595602e-05 0.00018136935 -4.7292954e-05 -0.0002738632 -1319.1962 0 592700 -1319.1962 -1319.1962 -1.1888166e-07 -8.4303681e-07 -2.4983091e-07 7.3622275e-07 -1319.1962 0 592768 -1319.1962 -1319.1962 1.7205159e-08 3.7229065e-09 9.4247328e-08 -4.6354757e-08 -1319.1962 0 Loop time of 2.57052 on 1 procs for 952 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.10105503 -1319.19622233 -1319.19622233 Force two-norm initial, final = 14.7121 1.90579e-10 Force max component initial, final = 14.0804 9.55705e-11 Final line search alpha, max atom move = 1 9.55705e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8297 | 1.8297 | 1.8297 | 0.0 | 71.18 Neigh | 0.43348 | 0.43348 | 0.43348 | 0.0 | 16.86 Comm | 0.10117 | 0.10117 | 0.10117 | 0.0 | 3.94 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.05 Other | | 0.2047 | | | 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: 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 = 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 : 592768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592768 -1318.2803 -1318.2803 4574.8086 -668.90653 566.7547 13826.578 -1318.2803 0 592800 -1318.3667 -1318.3667 -982.22132 -1690.8974 -564.12541 -691.6411 -1318.3667 0 592900 -1318.373 -1318.373 -61.807503 -228.18532 111.81167 -69.048863 -1318.373 0 593000 -1318.3731 -1318.3731 8.390118 3.4738873 11.623473 10.072994 -1318.3731 0 593100 -1318.3732 -1318.3732 -3.5856836 0.17547446 -8.0656506 -2.8668746 -1318.3732 0 593200 -1318.3732 -1318.3732 0.56917362 1.0694598 0.4242646 0.21379651 -1318.3732 0 593300 -1318.3732 -1318.3732 0.6946252 0.73001204 0.62545083 0.72841274 -1318.3732 0 593400 -1318.3732 -1318.3732 1.2671388 1.8629884 1.2047388 0.73368914 -1318.3732 0 593428 -1318.3732 -1318.3732 0.52839324 0.4638097 0.39692861 0.7244414 -1318.3732 0 Loop time of 1.89715 on 1 procs for 660 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 = -1318.28031192 -1318.37316133 -1318.37316133 Force two-norm initial, final = 14.6516 0.00124709 Force max component initial, final = 14.0215 0.000734619 Final line search alpha, max atom move = 1 0.000734619 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2389 | 1.2389 | 1.2389 | 0.0 | 65.30 Neigh | 0.36348 | 0.36348 | 0.36348 | 0.0 | 19.16 Comm | 0.069704 | 0.069704 | 0.069704 | 0.0 | 3.67 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.013075 | 0.013075 | 0.013075 | 0.0 | 0.69 Other | | 0.2119 | | | 11.17 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: 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 = 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 : 593428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593428 -1318.0588 -1318.0588 1599.5684 372.74273 -432.86288 4858.8253 -1318.0588 0 593500 -1318.071 -1318.071 83.793231 221.32129 82.211018 -52.152619 -1318.071 0 593600 -1318.0711 -1318.0711 -4.1499339 6.4112103 -14.21101 -4.6500023 -1318.0711 0 593700 -1318.0711 -1318.0711 -0.36363376 2.0330468 -2.2473966 -0.87655145 -1318.0711 0 593800 -1318.0711 -1318.0711 0.053425526 0.029521047 0.039903789 0.090851742 -1318.0711 0 593900 -1318.0711 -1318.0711 -0.026812343 -0.048595283 -0.014526998 -0.017314747 -1318.0711 0 593944 -1318.0711 -1318.0711 -0.0001542327 -0.0023464655 0.0010243404 0.00085942691 -1318.0711 0 Loop time of 1.71215 on 1 procs for 516 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 = -1318.05884899 -1318.07114573 -1318.07114573 Force two-norm initial, final = 5.16913 5.71401e-06 Force max component initial, final = 4.92975 2.38115e-06 Final line search alpha, max atom move = 1 2.38115e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1588 | 1.1588 | 1.1588 | 0.0 | 67.68 Neigh | 0.35511 | 0.35511 | 0.35511 | 0.0 | 20.74 Comm | 0.053094 | 0.053094 | 0.053094 | 0.0 | 3.10 Output | 0.015308 | 0.015308 | 0.015308 | 0.0 | 0.89 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.04 Other | | 0.1292 | | | 7.55 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: 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 = 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 : 593944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593944 -1317.23 -1317.23 4325.353 -712.54643 453.46546 13235.14 -1317.23 0 594000 -1317.3108 -1317.3108 36.6766 57.355023 72.39084 -19.716064 -1317.3108 0 594100 -1317.313 -1317.313 21.054983 114.74651 -6.8001449 -44.781411 -1317.313 0 594200 -1317.313 -1317.313 1.8519183 -2.7903985 12.944493 -4.5983392 -1317.313 0 594300 -1317.313 -1317.313 0.64006761 -0.39663014 1.9388365 0.37799652 -1317.313 0 594400 -1317.313 -1317.313 0.41070165 5.3738675 1.5399975 -5.6817601 -1317.313 0 594500 -1317.313 -1317.313 0.19759876 0.35849152 0.21356589 0.020738864 -1317.313 0 594600 -1317.313 -1317.313 0.0044519302 0.0011120846 0.0061705479 0.0060731581 -1317.313 0 594700 -1317.313 -1317.313 0.00068775903 0.00090726788 0.00067748365 0.00047852556 -1317.313 0 594724 -1317.313 -1317.313 1.9526134e-06 -4.0712804e-05 4.6728009e-05 -1.5736559e-07 -1317.313 0 Loop time of 2.7274 on 1 procs for 780 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.22997193 -1317.31302291 -1317.31302291 Force two-norm initial, final = 14.0059 6.311e-08 Force max component initial, final = 13.4309 4.74399e-08 Final line search alpha, max atom move = 1 4.74399e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9543 | 1.9543 | 1.9543 | 0.0 | 71.65 Neigh | 0.465 | 0.465 | 0.465 | 0.0 | 17.05 Comm | 0.090894 | 0.090894 | 0.090894 | 0.0 | 3.33 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.04 Other | | 0.2159 | | | 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: 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 = 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 : 594724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594724 -1316.5928 -1316.5928 3687.4752 -832.47143 384.16781 11510.729 -1316.5928 0 594800 -1316.6555 -1316.6555 90.765772 803.48899 -1056.1349 524.94323 -1316.6555 0 594900 -1316.6564 -1316.6564 -18.517413 -26.763131 -12.453498 -16.33561 -1316.6564 0 595000 -1316.6564 -1316.6564 -3.0441935 -8.872986 3.2352867 -3.4948811 -1316.6564 0 595100 -1316.6564 -1316.6564 -0.98239934 -2.9026184 -1.4467209 1.4021413 -1316.6564 0 595200 -1316.6564 -1316.6564 -0.14958888 3.0905542 -1.1570547 -2.3822662 -1316.6564 0 595300 -1316.6564 -1316.6564 0.084561511 0.10143267 0.20579168 -0.053539814 -1316.6564 0 595400 -1316.6564 -1316.6564 -0.15768007 0.15611505 -0.25521943 -0.37393583 -1316.6564 0 595500 -1316.6564 -1316.6564 -0.0057381028 0.0030370691 -0.0015973413 -0.018654036 -1316.6564 0 595600 -1316.6564 -1316.6564 0.00015736538 8.8785609e-05 -4.2988879e-05 0.00042629942 -1316.6564 0 595691 -1316.6564 -1316.6564 3.0907278e-08 -8.5725924e-08 -1.0002941e-08 1.884507e-07 -1316.6564 0 Loop time of 2.86121 on 1 procs for 967 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.5928192 -1316.65641414 -1316.65641414 Force two-norm initial, final = 12.1961 4.17017e-10 Force max component initial, final = 11.6867 1.91329e-10 Final line search alpha, max atom move = 1 1.91329e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1725 | 2.1725 | 2.1725 | 0.0 | 75.93 Neigh | 0.34467 | 0.34467 | 0.34467 | 0.0 | 12.05 Comm | 0.1051 | 0.1051 | 0.1051 | 0.0 | 3.67 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.04 Other | | 0.2376 | | | 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: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 Neighbor list builds = 175 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 : 595691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595691 -1316.0602 -1316.0602 3075.7212 -821.30129 346.63203 9701.8329 -1316.0602 0 595700 -1316.0951 -1316.0951 -2786.1873 768.87749 -7844.3162 -1283.1231 -1316.0951 0 595800 -1316.1056 -1316.1056 -149.31051 -198.11242 -91.445416 -158.37371 -1316.1056 0 595900 -1316.106 -1316.106 -0.18367185 11.965422 18.006682 -30.523119 -1316.106 0 596000 -1316.106 -1316.106 7.1075797 3.6524178 10.451588 7.2187333 -1316.106 0 596100 -1316.106 -1316.106 -1.396486 -1.2677926 -1.2984762 -1.6231892 -1316.106 0 596200 -1316.106 -1316.106 -0.085019681 -0.43761756 0.4745605 -0.29200198 -1316.106 0 596300 -1316.106 -1316.106 -0.22507547 -0.3228036 -0.53194243 0.17951963 -1316.106 0 596400 -1316.106 -1316.106 -0.054700522 0.019648201 -0.057656714 -0.12609305 -1316.106 0 596500 -1316.106 -1316.106 -0.0028125131 -0.0033991583 -0.0052332337 0.00019485269 -1316.106 0 596600 -1316.106 -1316.106 -4.3713849e-05 -6.54039e-05 -3.0727788e-05 -3.5009858e-05 -1316.106 0 596700 -1316.106 -1316.106 4.6970779e-08 -4.7128169e-08 1.4857667e-07 3.9463832e-08 -1316.106 0 596727 -1316.106 -1316.106 -3.5813939e-08 -1.2392291e-08 -3.5000597e-08 -6.0048927e-08 -1316.106 0 Loop time of 3.0478 on 1 procs for 1036 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.06021044 -1316.1059605 -1316.1059605 Force two-norm initial, final = 10.2878 9.11363e-11 Force max component initial, final = 9.85444 6.09931e-11 Final line search alpha, max atom move = 1 6.09931e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2452 | 2.2452 | 2.2452 | 0.0 | 73.67 Neigh | 0.41027 | 0.41027 | 0.41027 | 0.0 | 13.46 Comm | 0.13542 | 0.13542 | 0.13542 | 0.0 | 4.44 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.04 Other | | 0.2553 | | | 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: 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 = 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 : 596727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596727 -1315.6312 -1315.6312 2479.9523 -728.11262 307.9962 7859.9732 -1315.6312 0 596800 -1315.6609 -1315.6609 -53.438959 -2.6047919 -52.68626 -105.02583 -1315.6609 0 596900 -1315.6616 -1315.6616 2.6204185 19.675352 -13.80488 1.9907828 -1315.6616 0 597000 -1315.6616 -1315.6616 -12.084132 -22.912915 5.0920658 -18.431547 -1315.6616 0 597100 -1315.6616 -1315.6616 -0.71233835 -0.35029607 -0.18093199 -1.605787 -1315.6616 0 597200 -1315.6616 -1315.6616 0.41737527 0.95517661 -0.25404581 0.55099503 -1315.6616 0 597292 -1315.6616 -1315.6616 0.059192333 0.10464428 0.23550914 -0.16257642 -1315.6616 0 Loop time of 1.93836 on 1 procs for 565 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.63122941 -1315.66158084 -1315.66158084 Force two-norm initial, final = 8.33907 0.000327299 Force max component initial, final = 7.98662 0.00023937 Final line search alpha, max atom move = 1 0.00023937 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2803 | 1.2803 | 1.2803 | 0.0 | 66.05 Neigh | 0.47052 | 0.47052 | 0.47052 | 0.0 | 24.27 Comm | 0.055853 | 0.055853 | 0.055853 | 0.0 | 2.88 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.03 Other | | 0.1309 | | | 6.75 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: 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 = 196 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 : 597292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597292 -1315.3024 -1315.3024 1898.928 -579.6654 220.29109 6056.1582 -1315.3024 0 597300 -1315.3144 -1315.3144 -1286.07 -1254.5636 -2595.4502 -8.1962445 -1315.3144 0 597400 -1315.3205 -1315.3205 -44.358186 16.770596 -125.68786 -24.157296 -1315.3205 0 597500 -1315.3205 -1315.3205 -5.500917 -7.1469495 7.0314033 -16.387205 -1315.3205 0 597600 -1315.3205 -1315.3205 -1.0320746 -1.1383091 -1.7919359 -0.16597882 -1315.3205 0 597700 -1315.3205 -1315.3205 -0.24124441 -0.28967155 -0.18139735 -0.25266431 -1315.3205 0 597742 -1315.3205 -1315.3205 -0.068523901 -0.10396506 0.17817265 -0.2797793 -1315.3205 0 Loop time of 1.33727 on 1 procs for 450 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.3023797 -1315.32052993 -1315.32052993 Force two-norm initial, final = 6.42318 0.000371765 Force max component initial, final = 6.15565 0.000284376 Final line search alpha, max atom move = 1 0.000284376 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0196 | 1.0196 | 1.0196 | 0.0 | 76.25 Neigh | 0.16207 | 0.16207 | 0.16207 | 0.0 | 12.12 Comm | 0.034093 | 0.034093 | 0.034093 | 0.0 | 2.55 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.04 Other | | 0.1208 | | | 9.03 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: 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 = 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 : 597742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597742 -1315.0708 -1315.0708 1316.4872 -460.39135 145.08965 4264.7633 -1315.0708 0 597800 -1315.0795 -1315.0795 -49.512328 -46.570742 -17.326163 -84.64008 -1315.0795 0 597900 -1315.08 -1315.08 -2.1687613 -9.6536372 -1.0867912 4.2341445 -1315.08 0 598000 -1315.08 -1315.08 -4.8915505 -6.4415062 -3.8354398 -4.3977055 -1315.08 0 598100 -1315.08 -1315.08 0.94860709 5.0185609 -2.3320874 0.15934773 -1315.08 0 598200 -1315.08 -1315.08 -0.086608955 -0.063451422 -0.1096354 -0.086740041 -1315.08 0 598228 -1315.08 -1315.08 0.015424091 -0.0047248923 0.0056614733 0.045335693 -1315.08 0 Loop time of 0.995443 on 1 procs for 486 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.07084681 -1315.07998432 -1315.07998432 Force two-norm initial, final = 4.52668 4.80372e-05 Force max component initial, final = 4.33588 4.60918e-05 Final line search alpha, max atom move = 1 4.60918e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67836 | 0.67836 | 0.67836 | 0.0 | 68.15 Neigh | 0.17958 | 0.17958 | 0.17958 | 0.0 | 18.04 Comm | 0.036733 | 0.036733 | 0.036733 | 0.0 | 3.69 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.06 Other | | 0.1001 | | | 10.06 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: 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 = 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 : 598228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598228 -1314.9338 -1314.9338 787.59098 -250.29829 93.009496 2520.0617 -1314.9338 0 598300 -1314.937 -1314.937 -34.766369 -61.347557 -22.018331 -20.933218 -1314.937 0 598400 -1314.937 -1314.937 0.45373804 3.9423547 0.075192295 -2.6563329 -1314.937 0 598500 -1314.937 -1314.937 -1.9173549 -1.7393047 -1.5107543 -2.5020058 -1314.937 0 598600 -1314.937 -1314.937 -0.018269505 -0.046228275 -0.032575148 0.023994908 -1314.937 0 598700 -1314.937 -1314.937 0.045356123 0.03223328 0.02116972 0.08266537 -1314.937 0 598701 -1314.937 -1314.937 -0.086330226 -0.11515386 -0.14980627 0.0059694527 -1314.937 0 Loop time of 1.00477 on 1 procs for 473 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.93378891 -1314.93703167 -1314.93703167 Force two-norm initial, final = 2.6725 0.000208588 Force max component initial, final = 2.56254 0.000152346 Final line search alpha, max atom move = 1 0.000152346 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7 | 0.7 | 0.7 | 0.0 | 69.67 Neigh | 0.17232 | 0.17232 | 0.17232 | 0.0 | 17.15 Comm | 0.041594 | 0.041594 | 0.041594 | 0.0 | 4.14 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.05 Other | | 0.09017 | | | 8.97 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: 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 = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598701 -1314.8902 -1314.8902 255.3781 -75.119077 35.215625 806.03774 -1314.8902 0 598800 -1314.8905 -1314.8905 -11.355972 -37.501916 1.1007008 2.3333001 -1314.8905 0 598900 -1314.8905 -1314.8905 -0.51514372 -0.86377464 -0.61458422 -0.067072315 -1314.8905 0 599000 -1314.8905 -1314.8905 0.87597173 0.40012954 1.3586293 0.86915633 -1314.8905 0 599100 -1314.8905 -1314.8905 -0.076557514 -0.024516355 -0.14214815 -0.063008033 -1314.8905 0 599200 -1314.8905 -1314.8905 -0.00012739168 -0.00015660936 -0.00050916341 0.00028359774 -1314.8905 0 599298 -1314.8905 -1314.8905 -3.2784585e-05 -0.00013396868 -3.7903465e-05 7.3518389e-05 -1314.8905 0 Loop time of 1.33307 on 1 procs for 597 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 = -1314.89018637 -1314.89053177 -1314.89053177 Force two-norm initial, final = 0.855804 1.60986e-07 Force max component initial, final = 0.819713 1.36247e-07 Final line search alpha, max atom move = 1 1.36247e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0726 | 1.0726 | 1.0726 | 0.0 | 80.46 Neigh | 0.095934 | 0.095934 | 0.095934 | 0.0 | 7.20 Comm | 0.048873 | 0.048873 | 0.048873 | 0.0 | 3.67 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.05 Other | | 0.1148 | | | 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: 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 = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599298 -1314.9391 -1314.9391 -249.5984 101.02661 -30.996193 -818.82561 -1314.9391 0 599300 -1314.9391 -1314.9391 -129.80889 -194.23379 -177.3865 -17.806392 -1314.9391 0 599400 -1314.9394 -1314.9394 -14.04451 -38.012209 39.049768 -43.171088 -1314.9394 0 599500 -1314.9394 -1314.9394 0.15003171 0.50042682 -0.64926513 0.59893345 -1314.9394 0 599600 -1314.9394 -1314.9394 0.15753217 0.34208741 0.018283383 0.11222571 -1314.9394 0 599700 -1314.9394 -1314.9394 -0.012418884 -0.013448598 -0.034777161 0.010969106 -1314.9394 0 599800 -1314.9394 -1314.9394 0.061265931 0.013457306 0.077214314 0.093126173 -1314.9394 0 599900 -1314.9394 -1314.9394 3.3991569e-05 -0.00019175883 0.00024590537 4.7828162e-05 -1314.9394 0 599945 -1314.9394 -1314.9394 -6.0931292e-05 -5.4916033e-05 -2.8077642e-05 -9.9800201e-05 -1314.9394 0 Loop time of 1.27985 on 1 procs for 647 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 = -1314.93907507 -1314.93943272 -1314.93943272 Force two-norm initial, final = 0.871034 1.65069e-07 Force max component initial, final = 0.832747 1.01497e-07 Final line search alpha, max atom move = 1 1.01497e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0381 | 1.0381 | 1.0381 | 0.0 | 81.11 Neigh | 0.10245 | 0.10245 | 0.10245 | 0.0 | 8.01 Comm | 0.039016 | 0.039016 | 0.039016 | 0.0 | 3.05 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.06 Other | | 0.09938 | | | 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: 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 = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599945 -1315.0809 -1315.0809 -742.44867 263.21323 -66.361299 -2424.198 -1315.0809 0 600000 -1315.0839 -1315.0839 63.634651 128.84254 -7.1133549 69.174769 -1315.0839 0 600100 -1315.084 -1315.084 0.77087273 2.0666379 2.5996709 -2.3536907 -1315.084 0 600200 -1315.084 -1315.084 1.9400193 2.9639566 -4.8641849 7.7202861 -1315.084 0 600300 -1315.084 -1315.084 0.090692768 -0.27714961 0.66093689 -0.11170898 -1315.084 0 600400 -1315.084 -1315.084 0.19723136 0.41992442 -0.0020621311 0.17383179 -1315.084 0 600500 -1315.084 -1315.084 0.1385977 0.33996167 -0.35989145 0.43572289 -1315.084 0 600600 -1315.084 -1315.084 -0.054344447 -0.051602774 -0.063344609 -0.048085958 -1315.084 0 600644 -1315.084 -1315.084 -0.060868628 -0.1297999 -0.018139675 -0.034666311 -1315.084 0 Loop time of 1.35204 on 1 procs for 699 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 = -1315.08087261 -1315.08404276 -1315.08404276 Force two-norm initial, final = 2.57285 0.000138983 Force max component initial, final = 2.46533 0.000131987 Final line search alpha, max atom move = 1 0.000131987 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9577 | 0.9577 | 0.9577 | 0.0 | 70.83 Neigh | 0.22852 | 0.22852 | 0.22852 | 0.0 | 16.90 Comm | 0.046601 | 0.046601 | 0.046601 | 0.0 | 3.45 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.06 Other | | 0.1182 | | | 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: 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 = 142 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 : 600644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600644 -1315.3175 -1315.3175 -1237.8308 423.99431 -133.55419 -4003.9326 -1315.3175 0 600700 -1315.326 -1315.326 -232.99449 -300.86834 -223.5602 -174.55493 -1315.326 0 600800 -1315.3263 -1315.3263 8.5829983 20.972563 -0.87700129 5.653433 -1315.3263 0 600900 -1315.3263 -1315.3263 1.3402553 7.621615 7.4827981 -11.083647 -1315.3263 0 601000 -1315.3263 -1315.3263 0.30795328 0.41848429 0.30037019 0.20500535 -1315.3263 0 601100 -1315.3263 -1315.3263 -0.00071967688 -0.00099116478 -0.0011405856 -2.7280267e-05 -1315.3263 0 601200 -1315.3263 -1315.3263 -9.4057698e-05 0.00011860697 -0.0001029717 -0.00029780836 -1315.3263 0 601300 -1315.3263 -1315.3263 -1.5945186e-06 -1.4211237e-06 -2.2429073e-06 -1.1195249e-06 -1315.3263 0 601361 -1315.3263 -1315.3263 -7.9900752e-08 -4.7701663e-08 4.3640707e-08 -2.356413e-07 -1315.3263 0 Loop time of 1.43347 on 1 procs for 717 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 = -1315.31749431 -1315.32627345 -1315.32627345 Force two-norm initial, final = 4.24821 2.50562e-10 Force max component initial, final = 4.07144 2.39614e-10 Final line search alpha, max atom move = 1 2.39614e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0603 | 1.0603 | 1.0603 | 0.0 | 73.97 Neigh | 0.18335 | 0.18335 | 0.18335 | 0.0 | 12.79 Comm | 0.083054 | 0.083054 | 0.083054 | 0.0 | 5.79 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.05 Other | | 0.1058 | | | 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: 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 = 168 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 : 601361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601361 -1315.6513 -1315.6513 -1757.7487 472.7681 -204.34498 -5541.6692 -1315.6513 0 601400 -1315.6673 -1315.6673 312.88851 -5.179303 545.7243 398.12053 -1315.6673 0 601500 -1315.6684 -1315.6684 12.332844 5.8873335 21.838993 9.2722067 -1315.6684 0 601600 -1315.6684 -1315.6684 0.039889146 2.3737131 -2.527966 0.27392041 -1315.6684 0 601700 -1315.6684 -1315.6684 -0.044161275 1.2283858 0.67957775 -2.0404473 -1315.6684 0 601800 -1315.6684 -1315.6684 -0.0037297146 -0.00043635691 -0.03734378 0.026590993 -1315.6684 0 601900 -1315.6684 -1315.6684 -0.00057569205 -0.0013339789 0.00089000366 -0.0012831009 -1315.6684 0 602000 -1315.6684 -1315.6684 -1.3500698e-07 2.0253486e-05 -2.4764775e-05 4.1062684e-06 -1315.6684 0 602100 -1315.6684 -1315.6684 -1.2665553e-07 -1.8312939e-06 -1.1847437e-06 2.6360709e-06 -1315.6684 0 602121 -1315.6684 -1315.6684 -3.3749985e-07 -3.2257163e-06 -4.1180872e-06 6.331304e-06 -1315.6684 0 Loop time of 1.52107 on 1 procs for 760 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 = -1315.65127407 -1315.66844497 -1315.66844497 Force two-norm initial, final = 5.87068 8.42868e-09 Force max component initial, final = 5.63412 6.43691e-09 Final line search alpha, max atom move = 1 6.43691e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0481 | 1.0481 | 1.0481 | 0.0 | 68.90 Neigh | 0.20772 | 0.20772 | 0.20772 | 0.0 | 13.66 Comm | 0.077418 | 0.077418 | 0.077418 | 0.0 | 5.09 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.06 Other | | 0.1868 | | | 12.28 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: 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 = 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 : 602121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602121 -1316.0856 -1316.0856 -2240.1003 585.81388 -277.09398 -7029.0208 -1316.0856 0 602200 -1316.1135 -1316.1135 10.90744 58.838142 -131.13318 105.01736 -1316.1135 0 602300 -1316.1138 -1316.1138 -0.83350245 10.784437 -20.152137 6.8671929 -1316.1138 0 602400 -1316.1138 -1316.1138 3.5694931 6.5442584 3.403547 0.76067396 -1316.1138 0 602500 -1316.1138 -1316.1138 -0.37824446 -0.16838109 -0.80066036 -0.16569193 -1316.1138 0 602600 -1316.1138 -1316.1138 0.24712657 0.67533631 1.319736 -1.2536925 -1316.1138 0 602700 -1316.1138 -1316.1138 0.0018442338 0.0037953367 0.0026861493 -0.00094878465 -1316.1138 0 602800 -1316.1138 -1316.1138 0.0018444975 -0.0028063676 0.0015032422 0.0068366178 -1316.1138 0 602900 -1316.1138 -1316.1138 1.8439398e-07 2.9204874e-07 1.0755377e-06 -8.1440447e-07 -1316.1138 0 602928 -1316.1138 -1316.1138 2.3185692e-07 -5.3023066e-07 8.7246471e-07 3.533367e-07 -1316.1138 0 Loop time of 2.13275 on 1 procs for 807 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.08560134 -1316.11382677 -1316.11382677 Force two-norm initial, final = 7.44733 1.12568e-09 Force max component initial, final = 7.14451 8.86551e-10 Final line search alpha, max atom move = 1 8.86551e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5765 | 1.5765 | 1.5765 | 0.0 | 73.92 Neigh | 0.25402 | 0.25402 | 0.25402 | 0.0 | 11.91 Comm | 0.10889 | 0.10889 | 0.10889 | 0.0 | 5.11 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.04 Other | | 0.1922 | | | 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: 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 = 190 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 : 602928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602928 -1316.6231 -1316.6231 -2700.562 646.96223 -299.92484 -8448.7235 -1316.6231 0 603000 -1316.664 -1316.664 51.539723 561.16961 -38.374572 -368.17587 -1316.664 0 603100 -1316.6648 -1316.6648 49.239653 -86.926073 140.41089 94.234139 -1316.6648 0 603200 -1316.6648 -1316.6648 -2.9098328 -2.3659466 -3.1827024 -3.1808495 -1316.6648 0 603300 -1316.6648 -1316.6648 -0.036703804 0.075904274 -0.37131255 0.18529687 -1316.6648 0 603369 -1316.6648 -1316.6648 0.17450498 -0.10336733 0.18588504 0.44099723 -1316.6648 0 Loop time of 0.97921 on 1 procs for 441 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 = -1316.6230912 -1316.66478347 -1316.66478347 Force two-norm initial, final = 8.94816 0.000702632 Force max component initial, final = 8.58485 0.000448105 Final line search alpha, max atom move = 1 0.000448105 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66227 | 0.66227 | 0.66227 | 0.0 | 67.63 Neigh | 0.2092 | 0.2092 | 0.2092 | 0.0 | 21.36 Comm | 0.036888 | 0.036888 | 0.036888 | 0.0 | 3.77 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.05 Other | | 0.07022 | | | 7.17 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: 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 = 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 : 603369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603369 -1317.265 -1317.265 -3191.5096 629.6292 -413.05022 -9791.1077 -1317.265 0 603400 -1317.3179 -1317.3179 -240.12389 -473.02732 -155.21308 -92.131279 -1317.3179 0 603500 -1317.3222 -1317.3222 -2.2423321 -3.5081884 0.70238996 -3.9211977 -1317.3222 0 603600 -1317.3222 -1317.3222 9.0424275 -0.25041278 21.034354 6.3433415 -1317.3222 0 603700 -1317.3222 -1317.3222 1.458502 3.5669984 1.6022307 -0.79372309 -1317.3222 0 603800 -1317.3222 -1317.3222 0.13669434 0.35023161 0.067340747 -0.0074893301 -1317.3222 0 603900 -1317.3222 -1317.3222 0.0066352775 0.017196911 -0.0005083468 0.0032172681 -1317.3222 0 603908 -1317.3222 -1317.3222 0.0056366542 0.0074462443 -0.00068567307 0.010149391 -1317.3222 0 Loop time of 1.20946 on 1 procs for 539 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 = -1317.26496699 -1317.32223368 -1317.32223368 Force two-norm initial, final = 10.3658 2.64625e-05 Force max component initial, final = 9.9451 1.03091e-05 Final line search alpha, max atom move = 1 1.03091e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85698 | 0.85698 | 0.85698 | 0.0 | 70.86 Neigh | 0.18697 | 0.18697 | 0.18697 | 0.0 | 15.46 Comm | 0.067377 | 0.067377 | 0.067377 | 0.0 | 5.57 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.05 Other | | 0.09739 | | | 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: 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 = 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 : 603908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603908 -1318.0072 -1318.0072 -3573.2618 615.4876 -377.77378 -10957.499 -1318.0072 0 604000 -1318.0793 -1318.0793 159.04773 623.62496 -16.794116 -129.68766 -1318.0793 0 604100 -1318.0802 -1318.0802 -11.189863 -22.041069 -23.540277 12.011757 -1318.0802 0 604200 -1318.0803 -1318.0803 2.1076122 2.4803856 0.90898298 2.933468 -1318.0803 0 604300 -1318.0803 -1318.0803 0.95966331 0.27062746 1.2935199 1.3148426 -1318.0803 0 604400 -1318.0803 -1318.0803 -0.21657148 -0.33127458 0.048282015 -0.36672187 -1318.0803 0 604500 -1318.0803 -1318.0803 0.14604011 0.048588031 0.12244579 0.26708652 -1318.0803 0 604600 -1318.0803 -1318.0803 -0.062548802 -0.010087049 -0.13515108 -0.042408275 -1318.0803 0 604611 -1318.0803 -1318.0803 0.15792324 0.065453141 0.10798192 0.30033465 -1318.0803 0 Loop time of 2.80395 on 1 procs for 703 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 = -1318.0072422 -1318.08026842 -1318.08026842 Force two-norm initial, final = 11.594 0.000346632 Force max component initial, final = 11.1249 0.000304932 Final line search alpha, max atom move = 1 0.000304932 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9201 | 1.9201 | 1.9201 | 0.0 | 68.48 Neigh | 0.47194 | 0.47194 | 0.47194 | 0.0 | 16.83 Comm | 0.12926 | 0.12926 | 0.12926 | 0.0 | 4.61 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.03 Other | | 0.2816 | | | 10.04 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: 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 = 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 : 604611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604611 -1318.8345 -1318.8345 -3861.9822 459.32726 -340.18152 -11705.092 -1318.8345 0 604700 -1318.9184 -1318.9184 201.9455 -724.93455 -276.32826 1607.0993 -1318.9184 0 604800 -1318.9198 -1318.9198 -27.138767 -113.28683 117.75699 -85.886464 -1318.9198 0 604900 -1318.9199 -1318.9199 -1.0024236 -4.9981902 -13.348498 15.339417 -1318.9199 0 605000 -1318.92 -1318.92 -1.1368631 1.39145 -0.37356808 -4.4284711 -1318.92 0 605100 -1318.92 -1318.92 4.7560584 3.0593613 6.6171257 4.5916882 -1318.92 0 605200 -1318.92 -1318.92 -0.018634375 0.028475524 -0.11843155 0.0340529 -1318.92 0 605300 -1318.92 -1318.92 0.0043101153 -0.1984205 0.045871602 0.16547924 -1318.92 0 605400 -1318.92 -1318.92 0.033130562 0.0542919 0.077129736 -0.03202995 -1318.92 0 605500 -1318.92 -1318.92 0.006983267 0.013858655 0.0011656617 0.0059254844 -1318.92 0 605566 -1318.92 -1318.92 0.0010937629 0.0015864538 0.0010150699 0.00067976501 -1318.92 0 Loop time of 2.98782 on 1 procs for 955 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.83447302 -1318.91995426 -1318.91995426 Force two-norm initial, final = 12.3848 2.8731e-06 Force max component initial, final = 11.8781 1.60891e-06 Final line search alpha, max atom move = 1 1.60891e-06 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.079 | 2.079 | 2.079 | 0.0 | 69.58 Neigh | 0.55644 | 0.55644 | 0.55644 | 0.0 | 18.62 Comm | 0.13894 | 0.13894 | 0.13894 | 0.0 | 4.65 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.04 Other | | 0.2121 | | | 7.10 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: 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 = 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 : 605566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605566 -1319.7102 -1319.7102 -3998.7364 228.44275 -265.32637 -11959.326 -1319.7102 0 605600 -1319.7928 -1319.7928 234.05333 175.5536 20.850729 505.75567 -1319.7928 0 605700 -1319.801 -1319.801 34.835532 54.804664 -207.313 257.01493 -1319.801 0 605800 -1319.8012 -1319.8012 -12.352619 -14.633869 -33.639147 11.21516 -1319.8012 0 605900 -1319.8012 -1319.8012 -3.0578024 -8.8958746 -8.5164658 8.2389332 -1319.8012 0 606000 -1319.8012 -1319.8012 1.1611536 1.3542231 -0.59495789 2.7241956 -1319.8012 0 606100 -1319.8012 -1319.8012 -0.11910385 -0.20281372 -0.24398118 0.089483356 -1319.8012 0 606116 -1319.8012 -1319.8012 -0.15494744 -0.32382504 0.02048205 -0.16149935 -1319.8012 0 Loop time of 1.81264 on 1 procs for 550 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.71023177 -1319.80121681 -1319.80121681 Force two-norm initial, final = 12.6526 0.00039453 Force max component initial, final = 12.1299 0.000328236 Final line search alpha, max atom move = 1 0.000328236 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.087 | 1.087 | 1.087 | 0.0 | 59.97 Neigh | 0.51486 | 0.51486 | 0.51486 | 0.0 | 28.40 Comm | 0.065478 | 0.065478 | 0.065478 | 0.0 | 3.61 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.04 Other | | 0.1444 | | | 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: 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 = 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 : 606116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606116 -1320.5717 -1320.5717 -3864.9295 -96.596434 -108.93752 -11389.254 -1320.5717 0 606200 -1320.6536 -1320.6536 73.212061 13.109754 22.208734 184.3177 -1320.6536 0 606300 -1320.655 -1320.655 7.8741147 -6.9508296 -23.910806 54.48398 -1320.655 0 606400 -1320.655 -1320.655 -52.804652 -41.904606 -74.339504 -42.169845 -1320.655 0 606500 -1320.655 -1320.655 5.553222 3.3912138 12.113914 1.1545383 -1320.655 0 606600 -1320.655 -1320.655 -0.069662236 -0.10383048 -0.044898339 -0.060257892 -1320.655 0 606700 -1320.655 -1320.655 -0.0016640545 0.002300131 0.00026596858 -0.007558263 -1320.655 0 606800 -1320.655 -1320.655 -8.8540468e-05 -9.2175923e-05 -7.9739713e-05 -9.3705769e-05 -1320.655 0 606877 -1320.655 -1320.655 -6.1951292e-07 -3.3865025e-06 -5.6384148e-06 7.1663785e-06 -1320.655 0 Loop time of 2.93187 on 1 procs for 761 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.57173871 -1320.6549761 -1320.6549761 Force two-norm initial, final = 12.0513 1.16865e-08 Force max component initial, final = 11.5458 7.26545e-09 Final line search alpha, max atom move = 1 7.26545e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.029 | 2.029 | 2.029 | 0.0 | 69.20 Neigh | 0.473 | 0.473 | 0.473 | 0.0 | 16.13 Comm | 0.12371 | 0.12371 | 0.12371 | 0.0 | 4.22 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.03 Other | | 0.305 | | | 10.40 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: 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 = 256 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 : 606877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606877 -1321.3193 -1321.3193 -3302.4634 -525.00647 218.91405 -9601.2978 -1321.3193 0 606900 -1321.3715 -1321.3715 -172.92578 -231.91154 46.240446 -333.10623 -1321.3715 0 607000 -1321.3781 -1321.3781 -43.946369 -37.327014 -43.435558 -51.076537 -1321.3781 0 607100 -1321.3782 -1321.3782 3.5610585 -3.2916154 25.435744 -11.460953 -1321.3782 0 607200 -1321.3782 -1321.3782 -3.1772348 -0.31420553 1.7072943 -10.924793 -1321.3782 0 607300 -1321.3782 -1321.3782 2.2019703 -1.2043044 7.5586249 0.25159042 -1321.3782 0 607400 -1321.3782 -1321.3782 -0.9494741 -0.28441048 0.25648974 -2.8205015 -1321.3782 0 607500 -1321.3782 -1321.3782 0.18471059 0.19588205 -0.44474481 0.80299454 -1321.3782 0 607600 -1321.3782 -1321.3782 0.0017588549 0.0048088817 0.001774119 -0.001306436 -1321.3782 0 607700 -1321.3782 -1321.3782 -1.6211176e-05 -5.5532323e-05 -4.8063332e-05 5.4962128e-05 -1321.3782 0 607800 -1321.3782 -1321.3782 4.1179492e-07 5.4517212e-07 2.5640551e-07 4.3380714e-07 -1321.3782 0 607855 -1321.3782 -1321.3782 3.7351758e-07 -1.2902121e-06 -5.3230901e-07 2.9430739e-06 -1321.3782 0 Loop time of 3.21698 on 1 procs for 978 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 = -1321.31926936 -1321.37824787 -1321.37824787 Force two-norm initial, final = 10.1791 3.32463e-09 Force max component initial, final = 9.72863 2.98234e-09 Final line search alpha, max atom move = 1 2.98234e-09 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1873 | 2.1873 | 2.1873 | 0.0 | 67.99 Neigh | 0.63051 | 0.63051 | 0.63051 | 0.0 | 19.60 Comm | 0.11799 | 0.11799 | 0.11799 | 0.0 | 3.67 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.04 Other | | 0.2797 | | | 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: 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 : 607855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607855 -1321.8268 -1321.8268 -2173.0906 -955.77682 676.7215 -6240.2166 -1321.8268 0 607900 -1321.8504 -1321.8504 -205.45625 -303.61014 -397.35088 84.592282 -1321.8504 0 608000 -1321.8516 -1321.8516 38.761717 118.65831 -86.11939 83.746236 -1321.8516 0 608100 -1321.8517 -1321.8517 -4.3357668 10.734973 -20.440845 -3.3014285 -1321.8517 0 608200 -1321.8517 -1321.8517 3.6251775 1.9099243 2.385173 6.5804352 -1321.8517 0 608300 -1321.8517 -1321.8517 -0.25564743 -0.90709446 0.61603774 -0.47588555 -1321.8517 0 608400 -1321.8517 -1321.8517 -0.62436422 -0.072440351 -0.6824687 -1.1181836 -1321.8517 0 608500 -1321.8517 -1321.8517 0.14587625 -0.12156588 0.377033 0.18216162 -1321.8517 0 608600 -1321.8517 -1321.8517 0.092966038 0.39715553 0.13875181 -0.25700923 -1321.8517 0 608700 -1321.8517 -1321.8517 0.21924929 0.20591049 0.22962202 0.22221535 -1321.8517 0 608800 -1321.8517 -1321.8517 0.011630893 0.0508075 0.063524635 -0.079439456 -1321.8517 0 608900 -1321.8517 -1321.8517 0.038326475 0.013679775 0.035774318 0.065525332 -1321.8517 0 609000 -1321.8517 -1321.8517 -5.0082136e-05 0.00049483034 0.00028989453 -0.00093497128 -1321.8517 0 609045 -1321.8517 -1321.8517 1.9067228e-05 1.090924e-05 2.0668938e-05 2.5623505e-05 -1321.8517 0 Loop time of 2.61938 on 1 procs for 1190 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.82679721 -1321.85166057 -1321.85166057 Force two-norm initial, final = 6.72184 3.9718e-08 Force max component initial, final = 6.3205 2.59548e-08 Final line search alpha, max atom move = 1 2.59548e-08 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0042 | 2.0042 | 2.0042 | 0.0 | 76.51 Neigh | 0.28195 | 0.28195 | 0.28195 | 0.0 | 10.76 Comm | 0.11033 | 0.11033 | 0.11033 | 0.0 | 4.21 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0014224 | 0.0014224 | 0.0014224 | 0.0 | 0.05 Other | | 0.2212 | | | 8.44 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: 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 = 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 : 609045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609045 -1321.9881 -1321.9881 -695.34201 -1376.2161 1126.6998 -1836.5097 -1321.9881 0 609100 -1321.9901 -1321.9901 -35.46872 -34.159418 -170.23615 97.989407 -1321.9901 0 609200 -1321.9902 -1321.9902 -6.2434892 -38.058557 11.079041 8.2490482 -1321.9902 0 609300 -1321.9902 -1321.9902 -1.6457265 -3.9147834 2.8755931 -3.8979892 -1321.9902 0 609400 -1321.9902 -1321.9902 0.15013313 0.63232001 0.038260548 -0.22018117 -1321.9902 0 609500 -1321.9902 -1321.9902 0.24296678 0.20602065 0.46022904 0.062650658 -1321.9902 0 609600 -1321.9902 -1321.9902 -0.0040973544 0.0089856502 -0.023603611 0.0023258978 -1321.9902 0 609700 -1321.9902 -1321.9902 -0.00010116091 -0.0004571863 -0.00057855561 0.00073225917 -1321.9902 0 609800 -1321.9902 -1321.9902 -6.2375896e-06 3.4110969e-05 -4.3630461e-05 -9.1932768e-06 -1321.9902 0 609900 -1321.9902 -1321.9902 1.1734525e-07 2.8368338e-07 3.4047546e-07 -2.721231e-07 -1321.9902 0 609907 -1321.9902 -1321.9902 -6.9366677e-08 -1.0617349e-07 -8.8006198e-08 -1.3920347e-08 -1321.9902 0 Loop time of 1.71029 on 1 procs for 862 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.98807895 -1321.99023467 -1321.99023467 Force two-norm initial, final = 2.65261 1.47672e-10 Force max component initial, final = 1.85969 1.07514e-10 Final line search alpha, max atom move = 1 1.07514e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2662 | 1.2662 | 1.2662 | 0.0 | 74.03 Neigh | 0.23058 | 0.23058 | 0.23058 | 0.0 | 13.48 Comm | 0.051779 | 0.051779 | 0.051779 | 0.0 | 3.03 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.06 Other | | 0.1606 | | | 9.39 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: 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 = 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 : 609907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609907 -1321.7892 -1321.7892 907.69277 -1723.9019 1600.8967 2846.0835 -1321.7892 0 610000 -1321.7941 -1321.7941 7.9908035 9.0574202 15.538089 -0.62309844 -1321.7941 0 610100 -1321.7942 -1321.7942 -4.1227163 -3.4914184 -0.12978278 -8.7469478 -1321.7942 0 610200 -1321.7942 -1321.7942 1.589113 2.9071496 1.5235375 0.33665186 -1321.7942 0 610300 -1321.7942 -1321.7942 -0.0036253259 -0.021229596 0.014275283 -0.0039216653 -1321.7942 0 610400 -1321.7942 -1321.7942 -0.00022080543 -0.00011229719 -0.00025918445 -0.00029093466 -1321.7942 0 610435 -1321.7942 -1321.7942 1.4230552e-06 8.9267532e-07 1.8609196e-06 1.5155707e-06 -1321.7942 0 Loop time of 1.19916 on 1 procs for 528 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 = -1321.7891635 -1321.79415932 -1321.79415932 Force two-norm initial, final = 3.84582 2.78707e-09 Force max component initial, final = 2.88179 1.88423e-09 Final line search alpha, max atom move = 1 1.88423e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90985 | 0.90985 | 0.90985 | 0.0 | 75.87 Neigh | 0.14627 | 0.14627 | 0.14627 | 0.0 | 12.20 Comm | 0.038077 | 0.038077 | 0.038077 | 0.0 | 3.18 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.05 Other | | 0.1042 | | | 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: 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 = 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 : 610435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610435 -1321.3201 -1321.3201 2228.5795 -1855.7846 1902.2563 6639.2667 -1321.3201 0 610500 -1321.3445 -1321.3445 -510.26717 -230.82072 -1267.4329 -32.547914 -1321.3445 0 610600 -1321.3451 -1321.3451 2.0651351 3.689211 3.5536337 -1.0474393 -1321.3451 0 610700 -1321.3451 -1321.3451 5.7181956 29.767156 -18.340409 5.7278407 -1321.3451 0 610800 -1321.3451 -1321.3451 -0.12638867 -0.23770306 -0.41750013 0.27603718 -1321.3451 0 610900 -1321.3451 -1321.3451 0.080959612 0.065829868 0.24549117 -0.068442207 -1321.3451 0 610992 -1321.3451 -1321.3451 0.0015414475 0.00036606727 0.00049447427 0.0037638009 -1321.3451 0 Loop time of 1.07105 on 1 procs for 557 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 = -1321.32007372 -1321.34506534 -1321.34506534 Force two-norm initial, final = 7.53834 7.28131e-06 Force max component initial, final = 6.7232 3.81114e-06 Final line search alpha, max atom move = 1 3.81114e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75709 | 0.75709 | 0.75709 | 0.0 | 70.69 Neigh | 0.18171 | 0.18171 | 0.18171 | 0.0 | 16.97 Comm | 0.041675 | 0.041675 | 0.041675 | 0.0 | 3.89 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.06 Other | | 0.08981 | | | 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: 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 = 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 : 610992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610992 -1320.7161 -1320.7161 3094.868 -1755.1537 1979.4725 9060.2853 -1320.7161 0 611000 -1320.7461 -1320.7461 -2614.311 -516.32699 -3706.1155 -3620.4905 -1320.7461 0 611100 -1320.7593 -1320.7593 -136.47981 -58.871942 -357.01666 6.4491692 -1320.7593 0 611200 -1320.7594 -1320.7594 -5.0101985 28.002086 -29.20985 -13.822831 -1320.7594 0 611300 -1320.7594 -1320.7594 0.44077849 -0.21358976 -0.57161142 2.1075367 -1320.7594 0 611400 -1320.7594 -1320.7594 0.15266653 0.17390557 0.18305722 0.10103682 -1320.7594 0 611500 -1320.7594 -1320.7594 0.2029093 0.35290789 -0.0052820754 0.2611021 -1320.7594 0 611600 -1320.7594 -1320.7594 0.077082471 0.069961237 -0.062828987 0.22411516 -1320.7594 0 611626 -1320.7594 -1320.7594 0.14204838 0.16450904 0.18558901 0.076047086 -1320.7594 0 Loop time of 1.28762 on 1 procs for 634 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.7161351 -1320.75944816 -1320.75944816 Force two-norm initial, final = 9.95839 0.000269327 Force max component initial, final = 9.17691 0.000188018 Final line search alpha, max atom move = 1 0.000188018 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92675 | 0.92675 | 0.92675 | 0.0 | 71.97 Neigh | 0.21357 | 0.21357 | 0.21357 | 0.0 | 16.59 Comm | 0.045512 | 0.045512 | 0.045512 | 0.0 | 3.53 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.06 Other | | 0.1009 | | | 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: 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 = 179 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 : 611626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611626 -1320.0867 -1320.0867 3302.6195 -1662.6156 1865.5017 9704.9723 -1320.0867 0 611700 -1320.135 -1320.135 -663.88337 -973.26489 -1048.7752 30.390006 -1320.135 0 611800 -1320.136 -1320.136 -31.999323 24.587812 -54.46137 -66.124411 -1320.136 0 611900 -1320.136 -1320.136 3.5155664 9.3587483 -0.86832274 2.0562737 -1320.136 0 612000 -1320.136 -1320.136 -0.52745267 -0.52203794 -1.0672247 0.0069045842 -1320.136 0 612100 -1320.136 -1320.136 -0.0034510751 0.057979222 0.12107952 -0.18941197 -1320.136 0 612200 -1320.136 -1320.136 -0.0013839159 0.042182827 -0.0074380248 -0.03889655 -1320.136 0 612300 -1320.136 -1320.136 -0.0037027786 -0.0025909192 -0.017468802 0.0089513857 -1320.136 0 612400 -1320.136 -1320.136 0.039651268 0.040935209 0.020291739 0.057726856 -1320.136 0 612404 -1320.136 -1320.136 0.0044627163 -0.014862639 -0.018984585 0.047235373 -1320.136 0 Loop time of 1.97224 on 1 procs for 778 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 = -1320.08671781 -1320.13597634 -1320.13597634 Force two-norm initial, final = 10.5851 5.43396e-05 Force max component initial, final = 9.83298 4.78557e-05 Final line search alpha, max atom move = 1 4.78557e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3511 | 1.3511 | 1.3511 | 0.0 | 68.50 Neigh | 0.29292 | 0.29292 | 0.29292 | 0.0 | 14.85 Comm | 0.092741 | 0.092741 | 0.092741 | 0.0 | 4.70 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.05 Other | | 0.2343 | | | 11.88 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: 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 = 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 : 612404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612404 -1319.4993 -1319.4993 3195.0744 -1481.8083 1633.44 9433.5917 -1319.4993 0 612500 -1319.5443 -1319.5443 -189.81851 -398.81403 144.95127 -315.59279 -1319.5443 0 612600 -1319.5446 -1319.5446 -6.3767514 -2.6805893 -12.806773 -3.6428924 -1319.5446 0 612700 -1319.5446 -1319.5446 0.84005317 11.077779 -7.0148168 -1.5428032 -1319.5446 0 612800 -1319.5446 -1319.5446 9.0701031 7.0437906 11.404089 8.7624295 -1319.5446 0 612900 -1319.5446 -1319.5446 0.13042575 0.12313159 0.11312875 0.15501692 -1319.5446 0 613000 -1319.5446 -1319.5446 -0.013553861 0.044311868 -0.038269428 -0.046704024 -1319.5446 0 613100 -1319.5446 -1319.5446 -0.014921378 -0.010785017 -0.0025539954 -0.031425121 -1319.5446 0 613200 -1319.5446 -1319.5446 0.0042371505 0.0051741781 0.0041084795 0.003428794 -1319.5446 0 613300 -1319.5446 -1319.5446 1.5540687e-06 2.4281336e-05 -1.2139976e-05 -7.4791533e-06 -1319.5446 0 613400 -1319.5446 -1319.5446 6.1930635e-07 1.271348e-06 1.0257602e-06 -4.3918914e-07 -1319.5446 0 613500 -1319.5446 -1319.5446 -9.4106813e-08 7.068528e-07 -5.1214273e-07 -4.7703052e-07 -1319.5446 0 613528 -1319.5446 -1319.5446 -7.8839246e-08 -4.9795e-07 1.2893408e-07 1.3249818e-07 -1319.5446 0 Loop time of 3.6635 on 1 procs for 1124 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 = -1319.49933063 -1319.54456698 -1319.54456698 Force two-norm initial, final = 10.2244 5.59709e-10 Force max component initial, final = 9.56132 5.04916e-10 Final line search alpha, max atom move = 1 5.04916e-10 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7921 | 2.7921 | 2.7921 | 0.0 | 76.21 Neigh | 0.38414 | 0.38414 | 0.38414 | 0.0 | 10.49 Comm | 0.14016 | 0.14016 | 0.14016 | 0.0 | 3.83 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 0.04 Other | | 0.3454 | | | 9.43 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 213 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 : 613528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613528 -1318.9894 -1318.9894 2799.2522 -1236.8845 1373.8676 8260.7735 -1318.9894 0 613600 -1319.0234 -1319.0234 -43.779622 -4.9647153 -127.82443 1.4502772 -1319.0234 0 613700 -1319.0245 -1319.0245 -5.9791904 58.651956 -40.154391 -36.435136 -1319.0245 0 613800 -1319.0245 -1319.0245 -0.41080878 2.7547139 0.41765474 -4.4047949 -1319.0245 0 613900 -1319.0245 -1319.0245 -1.4275164 -0.10223874 -2.0378009 -2.1425095 -1319.0245 0 614000 -1319.0245 -1319.0245 -0.11056549 -0.11520454 -0.28709795 0.070606025 -1319.0245 0 614100 -1319.0245 -1319.0245 -0.43740226 -0.47532132 -0.38009289 -0.45679256 -1319.0245 0 614200 -1319.0245 -1319.0245 -0.25034962 -0.31953237 -0.25585145 -0.17566502 -1319.0245 0 614300 -1319.0245 -1319.0245 -0.23520936 -0.22180909 -0.27769881 -0.20612017 -1319.0245 0 614400 -1319.0245 -1319.0245 -0.033971148 0.073978864 -0.1181631 -0.057729204 -1319.0245 0 614500 -1319.0245 -1319.0245 -0.036755069 -0.0082986014 -0.17381576 0.071849155 -1319.0245 0 614600 -1319.0245 -1319.0245 -0.12250021 -0.12360235 -0.13206603 -0.11183226 -1319.0245 0 614700 -1319.0245 -1319.0245 0.00020194711 -0.00020562964 0.00092010029 -0.00010862933 -1319.0245 0 614800 -1319.0245 -1319.0245 -1.5710722e-07 -7.3358129e-09 2.5818125e-07 -7.2216708e-07 -1319.0245 0 614900 -1319.0245 -1319.0245 -2.5978532e-07 -1.2732532e-07 -3.8470598e-07 -2.6732467e-07 -1319.0245 0 614902 -1319.0245 -1319.0245 4.3880266e-08 1.6481119e-08 6.2704546e-08 5.2455132e-08 -1319.0245 0 Loop time of 4.28685 on 1 procs for 1374 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 = -1318.98939306 -1319.02454093 -1319.02454093 Force two-norm initial, final = 8.93891 9.65503e-11 Force max component initial, final = 8.37547 6.35919e-11 Final line search alpha, max atom move = 1 6.35919e-11 Iterations, force evaluations = 1374 2748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1736 | 3.1736 | 3.1736 | 0.0 | 74.03 Neigh | 0.59484 | 0.59484 | 0.59484 | 0.0 | 13.88 Comm | 0.15815 | 0.15815 | 0.15815 | 0.0 | 3.69 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.01 Modify | 0.0018253 | 0.0018253 | 0.0018253 | 0.0 | 0.04 Other | | 0.3581 | | | 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: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 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 : 614902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614902 -1318.5738 -1318.5738 2308.6342 -976.14296 1086.8382 6815.2073 -1318.5738 0 615000 -1318.5976 -1318.5976 -154.66872 -25.160734 -256.99049 -181.85493 -1318.5976 0 615100 -1318.5977 -1318.5977 -3.4814679 -4.4011868 -2.2922963 -3.7509207 -1318.5977 0 615200 -1318.5977 -1318.5977 -1.266198 -5.1363764 -2.8304212 4.1682035 -1318.5977 0 615300 -1318.5978 -1318.5978 1.6364487 0.12420611 4.0498955 0.73524453 -1318.5978 0 615400 -1318.5978 -1318.5978 -0.12092664 -0.16539669 -0.036000954 -0.16138228 -1318.5978 0 615402 -1318.5978 -1318.5978 -0.014466538 0.0044846607 -0.065745614 0.017861339 -1318.5978 0 Loop time of 1.53635 on 1 procs for 500 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.57378761 -1318.59775085 -1318.59775085 Force two-norm initial, final = 7.35783 9.11003e-05 Force max component initial, final = 6.91195 6.66942e-05 Final line search alpha, max atom move = 1 6.66942e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98648 | 0.98648 | 0.98648 | 0.0 | 64.21 Neigh | 0.36655 | 0.36655 | 0.36655 | 0.0 | 23.86 Comm | 0.070766 | 0.070766 | 0.070766 | 0.0 | 4.61 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.05 Other | | 0.1117 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 161 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 : 615402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615402 -1318.26 -1318.26 1759.8356 -736.16144 817.55573 5198.1127 -1318.26 0 615500 -1318.2738 -1318.2738 -71.781993 63.979537 -184.87206 -94.453459 -1318.2738 0 615600 -1318.2739 -1318.2739 -7.3660163 -19.299442 -26.461283 23.662676 -1318.2739 0 615700 -1318.2739 -1318.2739 1.8200191 2.3118935 1.7100245 1.4381392 -1318.2739 0 615800 -1318.2739 -1318.2739 0.61537267 0.89253823 0.69176234 0.26181746 -1318.2739 0 615900 -1318.2739 -1318.2739 0.2948411 0.24852856 0.5161254 0.11986934 -1318.2739 0 616000 -1318.2739 -1318.2739 0.28963044 0.29549751 0.73346702 -0.16007319 -1318.2739 0 616052 -1318.2739 -1318.2739 0.2937798 0.30554397 0.54752317 0.028272262 -1318.2739 0 Loop time of 2.02762 on 1 procs for 650 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.25998582 -1318.27391671 -1318.27391671 Force two-norm initial, final = 5.60495 0.000752617 Force max component initial, final = 5.27327 0.000555541 Final line search alpha, max atom move = 1 0.000555541 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5102 | 1.5102 | 1.5102 | 0.0 | 74.48 Neigh | 0.23392 | 0.23392 | 0.23392 | 0.0 | 11.54 Comm | 0.097564 | 0.097564 | 0.097564 | 0.0 | 4.81 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.05 Other | | 0.1848 | | | 9.11 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: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 137 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 : 616052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616052 -1318.0517 -1318.0517 1083.445 -570.10737 494.13823 3326.3042 -1318.0517 0 616100 -1318.0576 -1318.0576 -242.20692 39.963559 -150.06384 -616.52048 -1318.0576 0 616200 -1318.0578 -1318.0578 -9.1317218 11.638494 1.9536539 -40.987313 -1318.0578 0 616300 -1318.0578 -1318.0578 3.4055709 8.9180196 -1.3113404 2.6100334 -1318.0578 0 616400 -1318.0578 -1318.0578 0.54267824 0.086497152 0.17783938 1.3636982 -1318.0578 0 616500 -1318.0578 -1318.0578 0.080751579 -0.29600555 -0.24206459 0.78032488 -1318.0578 0 616508 -1318.0578 -1318.0578 0.057668216 0.014373576 -0.045936154 0.20456723 -1318.0578 0 Loop time of 1.71813 on 1 procs for 456 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.05169685 -1318.05782634 -1318.05782634 Force two-norm initial, final = 3.60576 0.000239118 Force max component initial, final = 3.37508 0.000207565 Final line search alpha, max atom move = 1 0.000207565 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1673 | 1.1673 | 1.1673 | 0.0 | 67.94 Neigh | 0.30469 | 0.30469 | 0.30469 | 0.0 | 17.73 Comm | 0.062343 | 0.062343 | 0.062343 | 0.0 | 3.63 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.03 Other | | 0.1831 | | | 10.66 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: 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 = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616508 -1317.9498 -1317.9498 532.13586 -238.57114 239.74233 1595.2364 -1317.9498 0 616600 -1317.9513 -1317.9513 -9.0029106 -14.435011 -14.15913 1.5854095 -1317.9513 0 616700 -1317.9513 -1317.9513 -1.6104928 -2.3560454 -1.9694862 -0.50594694 -1317.9513 0 616800 -1317.9513 -1317.9513 -0.62321499 0.23689355 -1.5900936 -0.5164449 -1317.9513 0 616900 -1317.9513 -1317.9513 -0.82051554 -0.35320756 -1.4231171 -0.68522199 -1317.9513 0 617000 -1317.9513 -1317.9513 -0.084690964 0.11811223 -0.17679468 -0.19539043 -1317.9513 0 617100 -1317.9513 -1317.9513 -0.033442049 -0.054759098 -0.01977632 -0.025790729 -1317.9513 0 617200 -1317.9513 -1317.9513 -0.039111132 -0.070705465 -0.013340278 -0.033287652 -1317.9513 0 617289 -1317.9513 -1317.9513 0.00015948055 0.00057061704 0.00043101602 -0.00052319142 -1317.9513 0 Loop time of 2.35361 on 1 procs for 781 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.94982113 -1317.95131103 -1317.95131103 Force two-norm initial, final = 1.72836 1.67767e-06 Force max component initial, final = 1.61884 5.79103e-07 Final line search alpha, max atom move = 1 5.79103e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8322 | 1.8322 | 1.8322 | 0.0 | 77.85 Neigh | 0.24987 | 0.24987 | 0.24987 | 0.0 | 10.62 Comm | 0.10965 | 0.10965 | 0.10965 | 0.0 | 4.66 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.04 Other | | 0.1608 | | | 6.83 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: 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 = 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 : 617289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617289 -1317.9537 -1317.9537 -8.0526113 3.0160107 -3.2420651 -23.93178 -1317.9537 0 617300 -1317.9537 -1317.9537 7.1289287 1.3546911 6.7700787 13.262016 -1317.9537 0 617400 -1317.9537 -1317.9537 0.21959734 0.84231528 -0.068115381 -0.11540786 -1317.9537 0 617500 -1317.9537 -1317.9537 0.0090989357 0.14925802 0.12727225 -0.24923347 -1317.9537 0 617600 -1317.9537 -1317.9537 0.081219318 0.093168375 0.021855362 0.12863422 -1317.9537 0 617700 -1317.9537 -1317.9537 0.0058745716 0.02207699 -0.015298101 0.010844826 -1317.9537 0 617800 -1317.9537 -1317.9537 3.9504052e-05 3.8461411e-05 4.6824635e-06 7.5368282e-05 -1317.9537 0 617882 -1317.9537 -1317.9537 -1.4091871e-06 -4.2498889e-08 -1.7667604e-06 -2.4183021e-06 -1317.9537 0 Loop time of 1.06289 on 1 procs for 593 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 = -1317.95368389 -1317.95368412 -1317.95368412 Force two-norm initial, final = 0.0253185 3.04937e-09 Force max component initial, final = 0.0242875 2.45425e-09 Final line search alpha, max atom move = 1 2.45425e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8975 | 0.8975 | 0.8975 | 0.0 | 84.44 Neigh | 0.0062666 | 0.0062666 | 0.0062666 | 0.0 | 0.59 Comm | 0.045871 | 0.045871 | 0.045871 | 0.0 | 4.32 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.06 Other | | 0.1124 | | | 10.58 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: 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 = 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 : 617882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617882 -1318.0639 -1318.0639 -545.35505 245.75321 -248.67066 -1633.1477 -1318.0639 0 617900 -1318.0652 -1318.0652 33.348562 172.69474 -25.338878 -47.310177 -1318.0652 0 618000 -1318.0654 -1318.0654 -20.27565 -17.908973 -17.595862 -25.322116 -1318.0654 0 618100 -1318.0654 -1318.0654 -0.051505752 -3.0643894 3.215524 -0.3056519 -1318.0654 0 618200 -1318.0654 -1318.0654 -0.07804636 -0.45471547 0.20852294 0.01205345 -1318.0654 0 618300 -1318.0654 -1318.0654 0.37240328 0.49455281 0.10551209 0.51714494 -1318.0654 0 618400 -1318.0654 -1318.0654 2.286549e-05 -0.0014200211 0.00046932875 0.0010192888 -1318.0654 0 618500 -1318.0654 -1318.0654 -1.3909764e-05 9.9008912e-05 -7.7647681e-05 -6.3090522e-05 -1318.0654 0 618591 -1318.0654 -1318.0654 9.2333529e-06 3.0057966e-06 4.6252368e-06 2.0069025e-05 -1318.0654 0 Loop time of 1.75358 on 1 procs for 709 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.06385789 -1318.06541277 -1318.06541277 Force two-norm initial, final = 1.76628 2.12353e-08 Force max component initial, final = 1.65742 2.03673e-08 Final line search alpha, max atom move = 1 2.03673e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2541 | 1.2541 | 1.2541 | 0.0 | 71.52 Neigh | 0.2585 | 0.2585 | 0.2585 | 0.0 | 14.74 Comm | 0.085533 | 0.085533 | 0.085533 | 0.0 | 4.88 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.05 Other | | 0.1544 | | | 8.80 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: 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 = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618591 -1318.2799 -1318.2799 -1073.323 557.7864 -491.48691 -3286.2685 -1318.2799 0 618600 -1318.2847 -1318.2847 -1807.5202 -1917.0513 -2545.2468 -960.2624 -1318.2847 0 618700 -1318.2859 -1318.2859 -7.7805095 -64.399533 65.66051 -24.602506 -1318.2859 0 618800 -1318.286 -1318.286 8.7390555 0.54293115 5.6976931 19.976542 -1318.286 0 618900 -1318.286 -1318.286 -0.15693901 0.77487944 -0.27935305 -0.96634343 -1318.286 0 619000 -1318.286 -1318.286 0.59550457 1.6564087 0.68272094 -0.55261596 -1318.286 0 619100 -1318.286 -1318.286 0.06383994 0.038888289 0.13919234 0.01343919 -1318.286 0 619200 -1318.286 -1318.286 -0.0042540657 -0.00307421 -0.0014832242 -0.0082047629 -1318.286 0 619261 -1318.286 -1318.286 0.013174398 0.01779836 0.010349223 0.011375612 -1318.286 0 Loop time of 1.40314 on 1 procs for 670 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.27989532 -1318.28599523 -1318.28599523 Force two-norm initial, final = 3.55451 2.58921e-05 Force max component initial, final = 3.33488 1.80588e-05 Final line search alpha, max atom move = 1 1.80588e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0661 | 1.0661 | 1.0661 | 0.0 | 75.98 Neigh | 0.13978 | 0.13978 | 0.13978 | 0.0 | 9.96 Comm | 0.053401 | 0.053401 | 0.053401 | 0.0 | 3.81 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.06 Other | | 0.1429 | | | 10.19 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: 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 = 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 : 619261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619261 -1318.6005 -1318.6005 -1605.4574 676.35886 -706.08079 -4786.6503 -1318.6005 0 619300 -1318.613 -1318.613 70.014901 -84.702982 410.88646 -116.13878 -1318.613 0 619400 -1318.6138 -1318.6138 -15.763186 -4.3893206 -16.723751 -26.176486 -1318.6138 0 619500 -1318.6138 -1318.6138 -0.9411745 -2.0544972 -1.1360789 0.36705255 -1318.6138 0 619600 -1318.6138 -1318.6138 -0.089238298 0.15919226 0.29538676 -0.72229392 -1318.6138 0 619619 -1318.6138 -1318.6138 0.05897607 0.025822072 -0.12767291 0.27877905 -1318.6138 0 Loop time of 0.846253 on 1 procs for 358 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.6004643 -1318.61375764 -1318.61375764 Force two-norm initial, final = 5.15804 0.000453537 Force max component initial, final = 4.85681 0.000282868 Final line search alpha, max atom move = 1 0.000282868 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57793 | 0.57793 | 0.57793 | 0.0 | 68.29 Neigh | 0.15407 | 0.15407 | 0.15407 | 0.0 | 18.21 Comm | 0.043794 | 0.043794 | 0.043794 | 0.0 | 5.18 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.05 Other | | 0.06994 | | | 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: 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 = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619619 -1319.0222 -1319.0222 -2044.1219 931.13593 -906.26951 -6157.2321 -1319.0222 0 619700 -1319.0441 -1319.0441 -41.653151 80.233031 -74.539993 -130.65249 -1319.0441 0 619800 -1319.0446 -1319.0446 -78.447377 -42.895626 -111.03302 -81.413481 -1319.0446 0 619900 -1319.0446 -1319.0446 -1.8936661 -2.0187598 -1.709305 -1.9529336 -1319.0446 0 620000 -1319.0446 -1319.0446 -0.15615398 1.6335727 0.99531886 -3.0973535 -1319.0446 0 620100 -1319.0446 -1319.0446 -0.68285597 0.61108658 0.71788687 -3.3775413 -1319.0446 0 620200 -1319.0446 -1319.0446 0.19914696 0.11453725 0.29626346 0.18664017 -1319.0446 0 620300 -1319.0446 -1319.0446 0.098657116 0.16143768 -0.16922855 0.30376222 -1319.0446 0 620400 -1319.0446 -1319.0446 0.013673868 -0.048033698 0.059640367 0.029414933 -1319.0446 0 620500 -1319.0446 -1319.0446 4.8448557e-05 -0.00035780072 0.00069568439 -0.000192538 -1319.0446 0 620600 -1319.0446 -1319.0446 1.7083653e-07 -5.2869654e-07 5.6909922e-08 9.842962e-07 -1319.0446 0 620700 -1319.0446 -1319.0446 -9.7944266e-08 -1.5495692e-07 -2.617355e-07 1.2285962e-07 -1319.0446 0 620737 -1319.0446 -1319.0446 5.1177753e-08 5.2882906e-08 7.4403011e-08 2.6247342e-08 -1319.0446 0 Loop time of 2.70005 on 1 procs for 1118 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.02215867 -1319.04461387 -1319.04461387 Force two-norm initial, final = 6.64455 1.18888e-10 Force max component initial, final = 6.24622 7.54611e-11 Final line search alpha, max atom move = 1 7.54611e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0501 | 2.0501 | 2.0501 | 0.0 | 75.93 Neigh | 0.30033 | 0.30033 | 0.30033 | 0.0 | 11.12 Comm | 0.103 | 0.103 | 0.103 | 0.0 | 3.81 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.05 Other | | 0.245 | | | 9.07 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: 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 = 246 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 : 620737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620737 -1319.5355 -1319.5355 -2498.5146 1079.5603 -1204.8096 -7370.2944 -1319.5355 0 620800 -1319.5673 -1319.5673 -804.15959 -854.73736 -593.3324 -964.40902 -1319.5673 0 620900 -1319.5681 -1319.5681 -94.562951 -168.59993 -22.790115 -92.29881 -1319.5681 0 621000 -1319.5681 -1319.5681 -42.828926 -20.951996 -80.107924 -27.426857 -1319.5681 0 621100 -1319.5681 -1319.5681 -30.948706 -29.509623 -31.863196 -31.473299 -1319.5681 0 621200 -1319.5681 -1319.5681 -0.089329007 -1.6972508 0.26718502 1.1620788 -1319.5681 0 621300 -1319.5681 -1319.5681 -1.3180303 -3.4995169 -0.066233388 -0.38834054 -1319.5681 0 621400 -1319.5681 -1319.5681 -0.0045060641 0.23400387 -0.25580047 0.0082784094 -1319.5681 0 621500 -1319.5681 -1319.5681 0.0028098916 -0.0063172716 -0.0091151993 0.023862146 -1319.5681 0 621600 -1319.5681 -1319.5681 0.0024946928 0.0022912234 0.0061099134 -0.00091705837 -1319.5681 0 621700 -1319.5681 -1319.5681 -0.00049592135 -0.00061852469 4.3446111e-05 -0.00091268548 -1319.5681 0 621800 -1319.5681 -1319.5681 -0.00035640514 -0.00041244518 -0.00026764567 -0.00038912458 -1319.5681 0 621900 -1319.5681 -1319.5681 6.7076008e-09 -2.1616421e-10 -1.1111509e-08 3.1450476e-08 -1319.5681 0 621944 -1319.5681 -1319.5681 -2.1823353e-08 -5.1993054e-08 -3.4311449e-08 2.0834444e-08 -1319.5681 0 Loop time of 2.12406 on 1 procs for 1207 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.53548744 -1319.56810585 -1319.56810585 Force two-norm initial, final = 7.96542 8.7218e-11 Force max component initial, final = 7.4749 5.27109e-11 Final line search alpha, max atom move = 1 5.27109e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5966 | 1.5966 | 1.5966 | 0.0 | 75.17 Neigh | 0.23685 | 0.23685 | 0.23685 | 0.0 | 11.15 Comm | 0.088818 | 0.088818 | 0.088818 | 0.0 | 4.18 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.06 Other | | 0.2001 | | | 9.42 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: 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 = 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 : 621944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621944 -1320.121 -1320.121 -2786.0609 1279.0443 -1418.5117 -8218.7153 -1320.121 0 622000 -1320.1613 -1320.1613 -161.32978 68.172903 -424.3541 -127.80813 -1320.1613 0 622100 -1320.1624 -1320.1624 -85.005918 -20.422217 -95.565749 -139.02979 -1320.1624 0 622200 -1320.1625 -1320.1625 -6.4476437 -35.056221 -2.0952821 17.808572 -1320.1625 0 622300 -1320.1625 -1320.1625 -3.1856623 1.1500609 -5.9619686 -4.7450792 -1320.1625 0 622400 -1320.1625 -1320.1625 0.047428884 -1.5269765 0.60424547 1.0650177 -1320.1625 0 622500 -1320.1625 -1320.1625 -0.67882294 -1.0889986 -1.4850824 0.53761222 -1320.1625 0 622600 -1320.1625 -1320.1625 0.10234274 0.029050461 0.056125888 0.22185188 -1320.1625 0 622700 -1320.1625 -1320.1625 -0.0080443116 -0.0071607817 -0.0097116139 -0.0072605393 -1320.1625 0 622800 -1320.1625 -1320.1625 -1.2930964e-05 4.2114249e-05 -4.9884729e-05 -3.1022412e-05 -1320.1625 0 622900 -1320.1625 -1320.1625 2.7433007e-06 3.1416199e-06 2.7583347e-06 2.3299475e-06 -1320.1625 0 622912 -1320.1625 -1320.1625 4.0389783e-07 1.5262887e-06 4.9431379e-07 -8.0890903e-07 -1320.1625 0 Loop time of 1.6948 on 1 procs for 968 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.12096804 -1320.16247306 -1320.16247306 Force two-norm initial, final = 8.90643 2.29276e-09 Force max component initial, final = 8.3328 1.54678e-09 Final line search alpha, max atom move = 1 1.54678e-09 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2998 | 1.2998 | 1.2998 | 0.0 | 76.70 Neigh | 0.18837 | 0.18837 | 0.18837 | 0.0 | 11.11 Comm | 0.061507 | 0.061507 | 0.061507 | 0.0 | 3.63 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.06 Other | | 0.1438 | | | 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: 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 = 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 : 622912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622912 -1320.7427 -1320.7427 -2877.1064 1431.8775 -1599.7033 -8463.4935 -1320.7427 0 623000 -1320.787 -1320.787 -16.817695 -188.83651 -63.111518 201.49494 -1320.787 0 623100 -1320.7874 -1320.7874 9.5027405 -1.0305766 9.0625492 20.476249 -1320.7874 0 623200 -1320.7874 -1320.7874 3.8056333 -0.62276828 3.7047951 8.334873 -1320.7874 0 623300 -1320.7874 -1320.7874 -0.97263274 4.7923846 -2.135458 -5.5748248 -1320.7874 0 623400 -1320.7874 -1320.7874 0.00093515119 -0.26353266 -0.034564772 0.30090288 -1320.7874 0 623500 -1320.7874 -1320.7874 -0.036673693 -0.096411574 0.049297968 -0.062907473 -1320.7874 0 623600 -1320.7874 -1320.7874 0.0097180044 0.022631956 0.037237998 -0.030715941 -1320.7874 0 623700 -1320.7874 -1320.7874 -3.682266e-05 -4.1481228e-05 -3.303702e-05 -3.5949731e-05 -1320.7874 0 623800 -1320.7874 -1320.7874 6.9458825e-08 2.1992878e-06 -4.711506e-06 2.7205947e-06 -1320.7874 0 623825 -1320.7874 -1320.7874 -2.2469601e-07 -2.783088e-07 -1.8570597e-07 -2.1007326e-07 -1320.7874 0 Loop time of 1.87399 on 1 procs for 913 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.74265776 -1320.78738598 -1320.78738598 Force two-norm initial, final = 9.21884 4.23465e-10 Force max component initial, final = 8.57803 2.8194e-10 Final line search alpha, max atom move = 1 2.8194e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2831 | 1.2831 | 1.2831 | 0.0 | 68.47 Neigh | 0.32628 | 0.32628 | 0.32628 | 0.0 | 17.41 Comm | 0.07538 | 0.07538 | 0.07538 | 0.0 | 4.02 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.019636 | 0.019636 | 0.019636 | 0.0 | 1.05 Other | | 0.1694 | | | 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: 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 = 232 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 : 623825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623825 -1321.3329 -1321.3329 -2672.7243 1547.1005 -1710.9947 -7854.2787 -1321.3329 0 623900 -1321.3715 -1321.3715 -195.51811 -20.129174 -227.08573 -339.33943 -1321.3715 0 624000 -1321.3721 -1321.3721 4.5925049 11.125625 13.082234 -10.430345 -1321.3721 0 624100 -1321.3722 -1321.3722 -9.1061109 -21.510963 2.2729449 -8.0803143 -1321.3722 0 624200 -1321.3722 -1321.3722 -1.0420514 -2.6015578 -0.38290582 -0.14169064 -1321.3722 0 624300 -1321.3722 -1321.3722 -0.28114762 -0.5951408 0.6969204 -0.94522245 -1321.3722 0 624400 -1321.3722 -1321.3722 -0.0081255463 0.94034202 0.37742659 -1.3421452 -1321.3722 0 624500 -1321.3722 -1321.3722 0.17030391 0.2989463 0.0033553536 0.20861008 -1321.3722 0 624590 -1321.3722 -1321.3722 -0.0042361949 -0.052717398 0.1050727 -0.065063884 -1321.3722 0 Loop time of 1.52617 on 1 procs for 765 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.33290995 -1321.37216163 -1321.37216163 Force two-norm initial, final = 8.64011 0.000148893 Force max component initial, final = 7.95784 0.000106435 Final line search alpha, max atom move = 1 0.000106435 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0478 | 1.0478 | 1.0478 | 0.0 | 68.66 Neigh | 0.26296 | 0.26296 | 0.26296 | 0.0 | 17.23 Comm | 0.071741 | 0.071741 | 0.071741 | 0.0 | 4.70 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.06 Other | | 0.1426 | | | 9.34 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: 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 = 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 : 624590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624590 -1321.7936 -1321.7936 -2045.1222 1585.5167 -1710.4729 -6010.4104 -1321.7936 0 624600 -1321.811 -1321.811 -1243.5501 -517.70526 -4201.342 988.39687 -1321.811 0 624700 -1321.8164 -1321.8164 -19.089169 104.09919 -93.382787 -67.983907 -1321.8164 0 624800 -1321.8165 -1321.8165 3.4476226 11.8885 -6.4703278 4.9246956 -1321.8165 0 624900 -1321.8165 -1321.8165 1.039295 -5.4236856 9.314361 -0.77279054 -1321.8165 0 625000 -1321.8165 -1321.8165 0.75498166 0.086974199 3.1378207 -0.95984991 -1321.8165 0 625100 -1321.8165 -1321.8165 -0.25521328 -0.49619321 0.0017056286 -0.27115226 -1321.8165 0 625200 -1321.8165 -1321.8165 0.00023811375 0.004758669 0.00050929091 -0.0045536186 -1321.8165 0 625300 -1321.8165 -1321.8165 -6.5879287e-07 9.5216814e-06 -1.483046e-05 3.3323995e-06 -1321.8165 0 625400 -1321.8165 -1321.8165 1.0593333e-07 2.9076816e-08 4.0963338e-07 -1.2091021e-07 -1321.8165 0 625500 -1321.8165 -1321.8165 -4.1292818e-07 -3.0559838e-07 -1.0459118e-07 -8.2859498e-07 -1321.8165 0 625600 -1321.8165 -1321.8165 -4.1506912e-08 -9.5601097e-08 4.2005201e-08 -7.0924841e-08 -1321.8165 0 625648 -1321.8165 -1321.8165 6.965243e-09 -7.8603241e-09 2.7261739e-08 1.4943136e-09 -1321.8165 0 Loop time of 1.96215 on 1 procs for 1058 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 = -1321.79355187 -1321.81649447 -1321.81649447 Force two-norm initial, final = 6.7925 3.33461e-11 Force max component initial, final = 6.08774 2.76094e-11 Final line search alpha, max atom move = 1 2.76094e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.479 | 1.479 | 1.479 | 0.0 | 75.38 Neigh | 0.24458 | 0.24458 | 0.24458 | 0.0 | 12.47 Comm | 0.069246 | 0.069246 | 0.069246 | 0.0 | 3.53 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.06 Other | | 0.1679 | | | 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: 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 = 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 : 625648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625648 -1322.0003 -1322.0003 -863.71391 1581.2348 -1522.7442 -2649.6323 -1322.0003 0 625700 -1322.0047 -1322.0047 52.498829 26.222603 10.456107 120.81778 -1322.0047 0 625800 -1322.0048 -1322.0048 3.9019601 2.7304959 4.2327051 4.7426794 -1322.0048 0 625900 -1322.0048 -1322.0048 -0.4739477 -1.3760962 -0.28289433 0.23714744 -1322.0048 0 626000 -1322.0048 -1322.0048 -0.12969332 -0.52827121 -0.27749245 0.4166837 -1322.0048 0 626100 -1322.0048 -1322.0048 0.031890338 -0.061211728 0.10823902 0.048643726 -1322.0048 0 626200 -1322.0048 -1322.0048 0.32306547 0.26312792 0.038183598 0.66788488 -1322.0048 0 626300 -1322.0048 -1322.0048 0.18014935 0.31983047 0.1557246 0.06489299 -1322.0048 0 626326 -1322.0048 -1322.0048 0.075075 -0.14794693 0.23231347 0.14085846 -1322.0048 0 Loop time of 1.63066 on 1 procs for 678 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 = -1322.00028432 -1322.00483663 -1322.00483663 Force two-norm initial, final = 3.58211 0.000349597 Force max component initial, final = 2.68311 0.000235254 Final line search alpha, max atom move = 1 0.000235254 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2184 | 1.2184 | 1.2184 | 0.0 | 74.72 Neigh | 0.21335 | 0.21335 | 0.21335 | 0.0 | 13.08 Comm | 0.076057 | 0.076057 | 0.076057 | 0.0 | 4.66 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.05 Other | | 0.1219 | | | 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: 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 = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626326 -1321.8537 -1321.8537 736.96022 1405.8856 -1194.5683 1999.5634 -1321.8537 0 626400 -1321.8561 -1321.8561 -93.193526 -239.30749 -63.270824 22.997735 -1321.8561 0 626500 -1321.8562 -1321.8562 0.95250897 -4.0376479 3.8208716 3.0743032 -1321.8562 0 626600 -1321.8562 -1321.8562 -0.46800966 -0.02854895 -0.55385621 -0.82162381 -1321.8562 0 626700 -1321.8562 -1321.8562 -0.012434398 -0.10725046 -0.12208349 0.19203076 -1321.8562 0 626734 -1321.8562 -1321.8562 0.12553064 -0.011758572 0.76768316 -0.37933267 -1321.8562 0 Loop time of 0.843595 on 1 procs for 408 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.85373399 -1321.85617673 -1321.85617673 Force two-norm initial, final = 2.82586 0.000882536 Force max component initial, final = 2.02464 0.000777438 Final line search alpha, max atom move = 1 0.000777438 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59512 | 0.59512 | 0.59512 | 0.0 | 70.55 Neigh | 0.12551 | 0.12551 | 0.12551 | 0.0 | 14.88 Comm | 0.044679 | 0.044679 | 0.044679 | 0.0 | 5.30 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.05 Other | | 0.07773 | | | 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: 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 = 128 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 : 626734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626734 -1321.3459 -1321.3459 2513.0247 1119.7967 -685.59165 7104.869 -1321.3459 0 626800 -1321.3726 -1321.3726 445.10755 939.8685 430.30566 -34.851498 -1321.3726 0 626900 -1321.3736 -1321.3736 -68.230947 -37.162381 27.103875 -194.63433 -1321.3736 0 627000 -1321.3736 -1321.3736 -6.5046024 3.0698742 -2.968847 -19.614834 -1321.3736 0 627100 -1321.3736 -1321.3736 0.093552791 -0.090414506 0.22660968 0.1444632 -1321.3736 0 627200 -1321.3736 -1321.3736 0.98105998 0.86058641 0.62534658 1.457247 -1321.3736 0 627300 -1321.3736 -1321.3736 0.0067393994 -0.016811632 -0.0073364217 0.044366252 -1321.3736 0 627400 -1321.3736 -1321.3736 0.00053721107 0.00023610881 0.00046717186 0.00090835255 -1321.3736 0 627500 -1321.3736 -1321.3736 -1.0165906e-07 9.3729054e-07 1.2735243e-06 -2.515792e-06 -1321.3736 0 627558 -1321.3736 -1321.3736 5.3840134e-07 1.7796104e-07 7.815185e-07 6.5572448e-07 -1321.3736 0 Loop time of 1.86917 on 1 procs for 824 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.34585788 -1321.37364524 -1321.37364524 Force two-norm initial, final = 7.64416 1.05069e-09 Force max component initial, final = 7.19452 7.91608e-10 Final line search alpha, max atom move = 1 7.91608e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3711 | 1.3711 | 1.3711 | 0.0 | 73.35 Neigh | 0.26345 | 0.26345 | 0.26345 | 0.0 | 14.09 Comm | 0.071524 | 0.071524 | 0.071524 | 0.0 | 3.83 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.05 Other | | 0.162 | | | 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: 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 = 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 : 627558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627558 -1320.5766 -1320.5766 3889.163 646.28524 -231.84677 11253.051 -1320.5766 0 627600 -1320.6395 -1320.6395 -423.12909 -611.25612 -422.11801 -236.01315 -1320.6395 0 627700 -1320.6432 -1320.6432 -24.268099 -22.262689 14.898987 -65.440593 -1320.6432 0 627800 -1320.6432 -1320.6432 0.73406789 -0.36945336 -2.1870954 4.7587524 -1320.6432 0 627900 -1320.6432 -1320.6432 -0.8062692 -0.66463271 -1.4690487 -0.28512615 -1320.6432 0 628000 -1320.6432 -1320.6432 -0.016708235 -0.14792204 -0.035848076 0.13364542 -1320.6432 0 628100 -1320.6432 -1320.6432 0.12063345 0.24456491 0.14510346 -0.027768025 -1320.6432 0 628200 -1320.6432 -1320.6432 -0.17543589 -0.21723246 -0.11324864 -0.19582656 -1320.6432 0 628300 -1320.6432 -1320.6432 -0.062609103 -0.12423491 -0.034881833 -0.028710569 -1320.6432 0 628400 -1320.6432 -1320.6432 -0.027492242 -0.027878048 0.042972471 -0.097571149 -1320.6432 0 628500 -1320.6432 -1320.6432 -0.0044032323 -0.010274247 0.018637489 -0.021572939 -1320.6432 0 628563 -1320.6432 -1320.6432 0.010697777 0.0013330392 0.010352377 0.020407914 -1320.6432 0 Loop time of 2.83094 on 1 procs for 1005 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.57655126 -1320.64321499 -1320.64321499 Force two-norm initial, final = 11.9435 2.37769e-05 Force max component initial, final = 11.3979 2.06689e-05 Final line search alpha, max atom move = 1 2.06689e-05 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9886 | 1.9886 | 1.9886 | 0.0 | 70.25 Neigh | 0.4478 | 0.4478 | 0.4478 | 0.0 | 15.82 Comm | 0.10221 | 0.10221 | 0.10221 | 0.0 | 3.61 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0012741 | 0.0012741 | 0.0012741 | 0.0 | 0.05 Other | | 0.2908 | | | 10.27 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: 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 = 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 : 628563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628563 -1319.6896 -1319.6896 4652.278 70.878752 144.36253 13741.593 -1319.6896 0 628600 -1319.7783 -1319.7783 1365.1917 479.98878 1694.8929 1920.6936 -1319.7783 0 628700 -1319.7849 -1319.7849 -23.608649 -29.715848 -2.032331 -39.077768 -1319.7849 0 628800 -1319.785 -1319.785 -10.631242 -8.0510997 6.5733478 -30.415974 -1319.785 0 628900 -1319.785 -1319.785 -6.0029653 2.3116762 -6.0648487 -14.255724 -1319.785 0 629000 -1319.785 -1319.785 -0.90009905 -1.784641 -0.18671981 -0.72893633 -1319.785 0 629073 -1319.785 -1319.785 -0.23739024 -0.093429096 -0.38777715 -0.23096447 -1319.785 0 Loop time of 1.31634 on 1 procs for 510 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.68963764 -1319.78502962 -1319.78502962 Force two-norm initial, final = 14.5556 0.00060926 Force max component initial, final = 13.9239 0.000393091 Final line search alpha, max atom move = 1 0.000393091 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83413 | 0.83413 | 0.83413 | 0.0 | 63.37 Neigh | 0.31823 | 0.31823 | 0.31823 | 0.0 | 24.18 Comm | 0.042746 | 0.042746 | 0.042746 | 0.0 | 3.25 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.05 Other | | 0.1204 | | | 9.15 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: 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 = 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 : 629073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629073 -1318.7974 -1318.7974 4932.258 -242.30546 339.20055 14699.879 -1318.7974 0 629100 -1318.8952 -1318.8952 -61.923283 357.98554 191.43497 -735.19036 -1318.8952 0 629200 -1318.9024 -1318.9024 -27.884725 -35.852617 -9.5761164 -38.22544 -1318.9024 0 629300 -1318.9025 -1318.9025 10.068849 -9.662436 1.8052271 38.063755 -1318.9025 0 629400 -1318.9025 -1318.9025 2.3324355 8.3822848 1.3518444 -2.7368227 -1318.9025 0 629500 -1318.9025 -1318.9025 -0.063448112 -0.061302624 -0.19369922 0.064657509 -1318.9025 0 629600 -1318.9025 -1318.9025 0.0028113885 0.014019363 -0.0018206973 -0.0037645007 -1318.9025 0 629700 -1318.9025 -1318.9025 0.00063982217 0.0045745757 -0.0054847487 0.0028296395 -1318.9025 0 629770 -1318.9025 -1318.9025 4.19265e-05 0.00028712316 0.00018926369 -0.00035060735 -1318.9025 0 Loop time of 2.02372 on 1 procs for 697 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.79737154 -1318.9025097 -1318.9025097 Force two-norm initial, final = 15.5577 6.03775e-07 Force max component initial, final = 14.902 3.55406e-07 Final line search alpha, max atom move = 1 3.55406e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2947 | 1.2947 | 1.2947 | 0.0 | 63.98 Neigh | 0.45361 | 0.45361 | 0.45361 | 0.0 | 22.41 Comm | 0.095718 | 0.095718 | 0.095718 | 0.0 | 4.73 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.04 Other | | 0.1787 | | | 8.83 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: 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 = 189 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 : 629770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629770 -1317.965 -1317.965 4704.935 -582.30302 423.1915 14273.917 -1317.965 0 629800 -1318.055 -1318.055 219.68174 -262.70667 -953.01721 1874.7691 -1318.055 0 629900 -1318.0628 -1318.0628 -106.74004 -126.8717 -53.908513 -139.43992 -1318.0628 0 630000 -1318.0629 -1318.0629 0.69590441 5.3548799 -3.7348 0.46763334 -1318.0629 0 630100 -1318.0629 -1318.0629 2.6937545 -9.3309626 14.40047 3.0117559 -1318.0629 0 630200 -1318.0629 -1318.0629 0.22197134 0.51427281 -0.54866694 0.70030814 -1318.0629 0 630300 -1318.0629 -1318.0629 -0.48462936 -0.2416959 -0.78619865 -0.42599353 -1318.0629 0 630400 -1318.0629 -1318.0629 0.95223558 0.77279307 0.53880498 1.5451087 -1318.0629 0 630432 -1318.0629 -1318.0629 -0.14231738 -0.22635349 0.18121616 -0.38181481 -1318.0629 0 Loop time of 1.36655 on 1 procs for 662 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.96501514 -1318.06294962 -1318.06294962 Force two-norm initial, final = 15.1121 0.000628526 Force max component initial, final = 14.4777 0.000387248 Final line search alpha, max atom move = 1 0.000387248 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92933 | 0.92933 | 0.92933 | 0.0 | 68.01 Neigh | 0.24677 | 0.24677 | 0.24677 | 0.0 | 18.06 Comm | 0.071978 | 0.071978 | 0.071978 | 0.0 | 5.27 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.06 Other | | 0.1175 | | | 8.60 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: 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 = 209 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 : 630432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630432 -1317.7847 -1317.7847 1419.6429 333.01808 -415.31378 4341.2243 -1317.7847 0 630500 -1317.7944 -1317.7944 31.005244 57.103344 27.264015 8.6483737 -1317.7944 0 630600 -1317.7945 -1317.7945 11.596808 -8.3464155 29.868662 13.268177 -1317.7945 0 630700 -1317.7945 -1317.7945 1.7173798 2.2965417 4.1152146 -1.2596169 -1317.7945 0 630800 -1317.7945 -1317.7945 0.79082445 2.541923 2.388003 -2.5574527 -1317.7945 0 630900 -1317.7945 -1317.7945 -0.1633501 -0.0032022044 -0.44071365 -0.046134451 -1317.7945 0 631000 -1317.7945 -1317.7945 -0.088063223 -0.23590863 -0.0026757107 -0.025605326 -1317.7945 0 631055 -1317.7945 -1317.7945 0.086146854 0.0048094787 0.14116191 0.11246918 -1317.7945 0 Loop time of 1.72665 on 1 procs for 623 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 = -1317.78473631 -1317.79454446 -1317.79454446 Force two-norm initial, final = 4.62003 0.000289535 Force max component initial, final = 4.40545 0.000143277 Final line search alpha, max atom move = 1 0.000143277 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2214 | 1.2214 | 1.2214 | 0.0 | 70.74 Neigh | 0.3011 | 0.3011 | 0.3011 | 0.0 | 17.44 Comm | 0.071141 | 0.071141 | 0.071141 | 0.0 | 4.12 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.04 Other | | 0.1322 | | | 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: 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 = 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 : 631055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631055 -1316.95 -1316.95 4426.5405 -616.45126 342.76043 13553.312 -1316.95 0 631100 -1317.0309 -1317.0309 31.672058 -36.518407 -68.786797 200.32138 -1317.0309 0 631200 -1317.0348 -1317.0348 -1.2618785 -11.389344 -15.374381 22.97809 -1317.0348 0 631300 -1317.0349 -1317.0349 12.134775 12.117739 -4.4220771 28.708662 -1317.0349 0 631400 -1317.0349 -1317.0349 -8.6592361 -8.9583335 -2.0807639 -14.938611 -1317.0349 0 631500 -1317.0349 -1317.0349 -1.1093 -1.3500888 -1.5599495 -0.41786171 -1317.0349 0 631600 -1317.0349 -1317.0349 0.060310376 0.20114061 0.058423892 -0.078633377 -1317.0349 0 631700 -1317.0349 -1317.0349 0.0034831811 0.0022036018 0.0088302766 -0.00058433522 -1317.0349 0 631775 -1317.0349 -1317.0349 -1.6881938e-06 8.7228625e-07 -1.2442304e-05 6.5054364e-06 -1317.0349 0 Loop time of 2.16433 on 1 procs for 720 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.95001624 -1317.03493825 -1317.03493825 Force two-norm initial, final = 14.3201 1.79505e-08 Force max component initial, final = 13.7561 1.26342e-08 Final line search alpha, max atom move = 1 1.26342e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4711 | 1.4711 | 1.4711 | 0.0 | 67.97 Neigh | 0.39643 | 0.39643 | 0.39643 | 0.0 | 18.32 Comm | 0.085037 | 0.085037 | 0.085037 | 0.0 | 3.93 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.04 Other | | 0.2107 | | | 9.74 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 = 249 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 : 631775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631775 -1316.3174 -1316.3174 3723.1468 -750.28729 331.4313 11588.296 -1316.3174 0 631800 -1316.3754 -1316.3754 1781.437 2225.4167 1843.8597 1275.0345 -1316.3754 0 631900 -1316.3813 -1316.3813 158.31473 386.32107 -71.219033 159.84216 -1316.3813 0 632000 -1316.3814 -1316.3814 4.7710763 1.5948615 1.9753637 10.743004 -1316.3814 0 632100 -1316.3814 -1316.3814 5.2412845 -0.74515944 11.261619 5.2073937 -1316.3814 0 632200 -1316.3814 -1316.3814 -0.3161832 0.062029046 -0.29619216 -0.71438649 -1316.3814 0 632300 -1316.3814 -1316.3814 -0.017520106 -0.043266855 0.0085808079 -0.017874273 -1316.3814 0 632400 -1316.3814 -1316.3814 -0.026470184 -0.034139966 -0.10195514 0.056684558 -1316.3814 0 632477 -1316.3814 -1316.3814 0.061213454 0.027117884 0.062561436 0.093961043 -1316.3814 0 Loop time of 1.77781 on 1 procs for 702 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 = -1316.31735788 -1316.38141459 -1316.38141459 Force two-norm initial, final = 12.2678 0.000141604 Force max component initial, final = 11.7676 9.54141e-05 Final line search alpha, max atom move = 1 9.54141e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.275 | 1.275 | 1.275 | 0.0 | 71.72 Neigh | 0.28585 | 0.28585 | 0.28585 | 0.0 | 16.08 Comm | 0.05637 | 0.05637 | 0.05637 | 0.0 | 3.17 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.05 Other | | 0.1595 | | | 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: 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 = 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 : 632477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632477 -1315.7903 -1315.7903 3073.906 -763.34505 247.64374 9737.4193 -1315.7903 0 632500 -1315.8314 -1315.8314 -114.19965 -202.36873 89.4069 -229.63713 -1315.8314 0 632600 -1315.8358 -1315.8358 -104.75088 -155.83989 23.237246 -181.64999 -1315.8358 0 632700 -1315.8359 -1315.8359 -4.2495398 -0.48366922 -0.70757585 -11.557374 -1315.8359 0 632800 -1315.8359 -1315.8359 -0.96716733 -4.0887374 0.96938215 0.21785322 -1315.8359 0 632900 -1315.8359 -1315.8359 3.3166075 -0.78795736 8.9512196 1.7865604 -1315.8359 0 633000 -1315.8359 -1315.8359 -0.1349575 -0.12226643 -0.25250249 -0.030103587 -1315.8359 0 633100 -1315.8359 -1315.8359 -0.059081213 -0.08745532 -0.064264034 -0.025524285 -1315.8359 0 633200 -1315.8359 -1315.8359 -0.00067286726 -0.00070179646 -0.00065959545 -0.00065720986 -1315.8359 0 633300 -1315.8359 -1315.8359 -1.2833448e-06 -1.5951896e-05 1.3129728e-05 -1.0278662e-06 -1315.8359 0 633336 -1315.8359 -1315.8359 -1.4515197e-07 -1.1777221e-07 -3.6172867e-07 4.404498e-08 -1315.8359 0 Loop time of 2.30155 on 1 procs for 859 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.79028007 -1315.83591398 -1315.83591398 Force two-norm initial, final = 10.3136 5.41819e-10 Force max component initial, final = 9.89246 3.67612e-10 Final line search alpha, max atom move = 1 3.67612e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5554 | 1.5554 | 1.5554 | 0.0 | 67.58 Neigh | 0.3889 | 0.3889 | 0.3889 | 0.0 | 16.90 Comm | 0.0773 | 0.0773 | 0.0773 | 0.0 | 3.36 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.05 Other | | 0.2787 | | | 12.11 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: 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 = 192 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 : 633336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633336 -1315.3668 -1315.3668 2451.0558 -704.50298 221.80654 7835.864 -1315.3668 0 633400 -1315.396 -1315.396 19.858658 5.3904909 96.938723 -42.753241 -1315.396 0 633500 -1315.3969 -1315.3969 -39.168703 -14.173821 -73.649857 -29.682432 -1315.3969 0 633600 -1315.3969 -1315.3969 0.38822095 0.83450522 2.1671232 -1.8369656 -1315.3969 0 633700 -1315.3969 -1315.3969 1.7689133 5.0227052 -6.301558 6.5855927 -1315.3969 0 633800 -1315.3969 -1315.3969 0.43444632 0.8991016 -0.14802895 0.55226631 -1315.3969 0 633900 -1315.3969 -1315.3969 -0.049083818 -0.033849559 -0.080613606 -0.032788289 -1315.3969 0 634000 -1315.3969 -1315.3969 -0.0031306414 -0.0025596028 -0.0049459855 -0.0018863358 -1315.3969 0 634100 -1315.3969 -1315.3969 -6.5208513e-05 -0.0044707 0.00033863345 0.003936441 -1315.3969 0 634200 -1315.3969 -1315.3969 -1.0464399e-07 1.9210381e-07 1.6347232e-07 -6.6950809e-07 -1315.3969 0 634269 -1315.3969 -1315.3969 8.5971611e-09 -6.6814305e-09 3.3871436e-08 -1.3985228e-09 -1315.3969 0 Loop time of 2.43275 on 1 procs for 933 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 = -1315.36682123 -1315.39688082 -1315.39688082 Force two-norm initial, final = 8.30746 4.10586e-11 Force max component initial, final = 7.96363 3.44333e-11 Final line search alpha, max atom move = 1 3.44333e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7574 | 1.7574 | 1.7574 | 0.0 | 72.24 Neigh | 0.26319 | 0.26319 | 0.26319 | 0.0 | 10.82 Comm | 0.14278 | 0.14278 | 0.14278 | 0.0 | 5.87 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.05 Other | | 0.268 | | | 11.01 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: 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 = 179 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 : 634269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634269 -1315.043 -1315.043 1890.3481 -552.00093 196.79734 6026.2478 -1315.043 0 634300 -1315.0596 -1315.0596 -152.56851 785.57518 -1061.7381 -181.54261 -1315.0596 0 634400 -1315.0608 -1315.0608 -27.827979 -4.6063177 -57.583213 -21.294407 -1315.0608 0 634500 -1315.0609 -1315.0609 -1.194902 -3.1423541 -3.0223933 2.5800414 -1315.0609 0 634600 -1315.0609 -1315.0609 -7.1886459 -9.6740046 -7.5497021 -4.3422309 -1315.0609 0 634700 -1315.0609 -1315.0609 -0.058796534 -0.30183832 1.1029178 -0.97746905 -1315.0609 0 634800 -1315.0609 -1315.0609 0.078959178 0.086521005 0.19314416 -0.042787629 -1315.0609 0 634839 -1315.0609 -1315.0609 -0.068127719 -0.23553177 -0.10677646 0.13792508 -1315.0609 0 Loop time of 1.28241 on 1 procs for 570 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.04295579 -1315.06087341 -1315.06087341 Force two-norm initial, final = 6.3875 0.000369142 Force max component initial, final = 6.12641 0.00023951 Final line search alpha, max atom move = 1 0.00023951 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86224 | 0.86224 | 0.86224 | 0.0 | 67.24 Neigh | 0.23416 | 0.23416 | 0.23416 | 0.0 | 18.26 Comm | 0.044795 | 0.044795 | 0.044795 | 0.0 | 3.49 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.05 Other | | 0.1404 | | | 10.95 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: 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 = 174 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 : 634839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634839 -1314.8155 -1314.8155 1310.4722 -428.22069 124.68588 4234.9514 -1314.8155 0 634900 -1314.8242 -1314.8242 6.4246817 -37.938709 39.659157 17.553596 -1314.8242 0 635000 -1314.8244 -1314.8244 -13.10868 9.9393931 -48.327014 -0.93842036 -1314.8244 0 635100 -1314.8244 -1314.8244 -4.240889 2.6888625 -19.316135 3.9046055 -1314.8244 0 635200 -1314.8244 -1314.8244 -2.0413836 -4.1821875 -4.0965608 2.1545976 -1314.8244 0 635300 -1314.8244 -1314.8244 -0.16492621 -0.084457636 -0.3443475 -0.065973485 -1314.8244 0 635400 -1314.8244 -1314.8244 -0.087499595 -0.1886308 -0.044668708 -0.029199277 -1314.8244 0 635500 -1314.8244 -1314.8244 -0.015081647 -0.012968045 -0.017587442 -0.014689453 -1314.8244 0 635549 -1314.8244 -1314.8244 0.3657589 -0.041489703 0.55067471 0.5880917 -1314.8244 0 Loop time of 1.92123 on 1 procs for 710 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.81546335 -1314.82442137 -1314.82442137 Force two-norm initial, final = 4.49083 0.000822176 Force max component initial, final = 4.30639 0.000598013 Final line search alpha, max atom move = 1 0.000598013 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4451 | 1.4451 | 1.4451 | 0.0 | 75.22 Neigh | 0.18125 | 0.18125 | 0.18125 | 0.0 | 9.43 Comm | 0.10036 | 0.10036 | 0.10036 | 0.0 | 5.22 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.05 Other | | 0.1934 | | | 10.07 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: 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 = 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 : 635549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635549 -1314.681 -1314.681 765.53096 -257.1112 62.061764 2491.6423 -1314.681 0 635600 -1314.684 -1314.684 -170.66262 -99.751981 -343.76434 -68.471528 -1314.684 0 635700 -1314.6841 -1314.6841 -2.0228465 4.2958262 -4.0629329 -6.3014328 -1314.6841 0 635800 -1314.6841 -1314.6841 1.175001 5.3630209 -3.8442085 2.0061908 -1314.6841 0 635900 -1314.6841 -1314.6841 -0.082806385 -0.024170201 -0.23770126 0.01345231 -1314.6841 0 635971 -1314.6841 -1314.6841 -0.0065120718 0.0059852055 -0.020803615 -0.0047178061 -1314.6841 0 Loop time of 1.45641 on 1 procs for 422 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.68098682 -1314.68413595 -1314.68413595 Force two-norm initial, final = 2.64201 6.9671e-05 Force max component initial, final = 2.53412 2.11602e-05 Final line search alpha, max atom move = 1 2.11602e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93987 | 0.93987 | 0.93987 | 0.0 | 64.53 Neigh | 0.26654 | 0.26654 | 0.26654 | 0.0 | 18.30 Comm | 0.10095 | 0.10095 | 0.10095 | 0.0 | 6.93 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.04 Other | | 0.1484 | | | 10.19 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: 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 = 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 : 635971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635971 -1314.6388 -1314.6388 279.8113 -15.605925 37.915641 817.12418 -1314.6388 0 636000 -1314.6391 -1314.6391 3.9957442 14.446119 10.27645 -12.735336 -1314.6391 0 636100 -1314.6391 -1314.6391 1.161063 3.726097 2.3151238 -2.5580317 -1314.6391 0 636200 -1314.6391 -1314.6391 0.38074167 -0.26197196 0.04437195 1.359825 -1314.6391 0 636300 -1314.6391 -1314.6391 -1.1422537 -1.4968796 -1.0125978 -0.9172836 -1314.6391 0 636400 -1314.6391 -1314.6391 -0.00019105561 -0.0025101334 -0.0035324906 0.0054694573 -1314.6391 0 636500 -1314.6391 -1314.6391 0.00026255948 0.00072891666 2.1198309e-05 3.7563469e-05 -1314.6391 0 636563 -1314.6391 -1314.6391 -0.0002843701 -0.00021708888 5.3514236e-05 -0.00068953566 -1314.6391 0 Loop time of 1.00536 on 1 procs for 592 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 = -1314.6387592 -1314.63909903 -1314.63909903 Force two-norm initial, final = 0.862202 7.4171e-07 Force max component initial, final = 0.83114 7.01365e-07 Final line search alpha, max atom move = 1 7.01365e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76509 | 0.76509 | 0.76509 | 0.0 | 76.10 Neigh | 0.10343 | 0.10343 | 0.10343 | 0.0 | 10.29 Comm | 0.038159 | 0.038159 | 0.038159 | 0.0 | 3.80 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.07 Other | | 0.09789 | | | 9.74 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: 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 = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636563 -1314.6879 -1314.6879 -231.21246 101.40898 21.511793 -816.55816 -1314.6879 0 636600 -1314.6882 -1314.6882 1.1862161 -17.603401 23.473007 -2.3109579 -1314.6882 0 636700 -1314.6882 -1314.6882 -6.0584261 -6.1347825 -1.7953396 -10.245156 -1314.6882 0 636800 -1314.6882 -1314.6882 0.43265175 -0.93475007 -0.08816341 2.3208687 -1314.6882 0 636864 -1314.6882 -1314.6882 0.12508705 0.10468922 0.10085065 0.16972129 -1314.6882 0 Loop time of 0.654275 on 1 procs for 301 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.68787221 -1314.68823286 -1314.68823286 Force two-norm initial, final = 0.869114 0.000293151 Force max component initial, final = 0.830595 0.000172639 Final line search alpha, max atom move = 1 0.000172639 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46713 | 0.46713 | 0.46713 | 0.0 | 71.40 Neigh | 0.10312 | 0.10312 | 0.10312 | 0.0 | 15.76 Comm | 0.036766 | 0.036766 | 0.036766 | 0.0 | 5.62 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.05 Other | | 0.04684 | | | 7.16 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: 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 = 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 : 636864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636864 -1314.8286 -1314.8286 -729.84428 273.70342 -36.162154 -2427.0741 -1314.8286 0 636900 -1314.8316 -1314.8316 -41.239701 -46.579865 -76.971324 -0.16791376 -1314.8316 0 637000 -1314.8317 -1314.8317 2.6393869 10.787767 -6.5303197 3.6607133 -1314.8317 0 637100 -1314.8317 -1314.8317 2.0562516 3.1632286 1.9299458 1.0755804 -1314.8317 0 637200 -1314.8317 -1314.8317 1.0010303 0.15820682 1.3530971 1.4917871 -1314.8317 0 637300 -1314.8317 -1314.8317 0.13140241 0.095778413 0.30996088 -0.011532074 -1314.8317 0 637347 -1314.8317 -1314.8317 -0.0012638062 0.0068905587 -0.050494026 0.039812048 -1314.8317 0 Loop time of 0.978792 on 1 procs for 483 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 = -1314.82856384 -1314.83173463 -1314.83173463 Force two-norm initial, final = 2.57609 9.03008e-05 Force max component initial, final = 2.46871 5.13553e-05 Final line search alpha, max atom move = 1 5.13553e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7054 | 0.7054 | 0.7054 | 0.0 | 72.07 Neigh | 0.14427 | 0.14427 | 0.14427 | 0.0 | 14.74 Comm | 0.040858 | 0.040858 | 0.040858 | 0.0 | 4.17 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.06 Other | | 0.08761 | | | 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: 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 = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637347 -1315.063 -1315.063 -1221.8413 422.08844 -95.230793 -3992.3817 -1315.063 0 637400 -1315.0714 -1315.0714 100.97067 776.98942 -342.45888 -131.61853 -1315.0714 0 637500 -1315.0717 -1315.0717 -0.19379141 -4.3950327 14.915303 -11.101645 -1315.0717 0 637600 -1315.0717 -1315.0717 -1.0559865 -0.13041654 -1.3444219 -1.693121 -1315.0717 0 637700 -1315.0717 -1315.0717 -0.79253009 -1.5288049 5.3244267 -6.1732121 -1315.0717 0 637800 -1315.0717 -1315.0717 -0.40527067 -0.084334947 -1.4456939 0.31421685 -1315.0717 0 637900 -1315.0717 -1315.0717 -0.052144041 -0.018210255 -0.033956621 -0.10426525 -1315.0717 0 638000 -1315.0717 -1315.0717 -0.082693963 -0.11743689 -0.030505856 -0.10013915 -1315.0717 0 638100 -1315.0717 -1315.0717 0.0045377222 0.0017902188 -0.014558817 0.026381765 -1315.0717 0 638118 -1315.0717 -1315.0717 -0.0063942901 -0.0036714067 -0.0075313986 -0.0079800651 -1315.0717 0 Loop time of 1.76536 on 1 procs for 771 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.06301075 -1315.07174918 -1315.07174918 Force two-norm initial, final = 4.2351 1.17799e-05 Force max component initial, final = 4.06045 8.11612e-06 Final line search alpha, max atom move = 1 8.11612e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3111 | 1.3111 | 1.3111 | 0.0 | 74.27 Neigh | 0.25765 | 0.25765 | 0.25765 | 0.0 | 14.59 Comm | 0.053306 | 0.053306 | 0.053306 | 0.0 | 3.02 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.05 Other | | 0.1422 | | | 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: 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 : 638118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638118 -1315.3938 -1315.3938 -1760.8269 448.51393 -186.93747 -5544.0571 -1315.3938 0 638200 -1315.4106 -1315.4106 -403.53872 -572.44598 -315.44861 -322.72158 -1315.4106 0 638300 -1315.4109 -1315.4109 -12.166312 -24.358856 -3.9185774 -8.2215018 -1315.4109 0 638400 -1315.4109 -1315.4109 -0.48039288 -0.71944683 -0.60826444 -0.11346737 -1315.4109 0 638500 -1315.4109 -1315.4109 -0.00065498301 0.010123325 0.003714602 -0.015802877 -1315.4109 0 638600 -1315.4109 -1315.4109 0.014056807 0.039004947 -0.037128609 0.040294084 -1315.4109 0 638700 -1315.4109 -1315.4109 -4.3546221e-05 -0.0038340888 -0.00082378391 0.004527234 -1315.4109 0 638800 -1315.4109 -1315.4109 4.1372486e-05 7.1408894e-05 -7.3120503e-05 0.00012582907 -1315.4109 0 638900 -1315.4109 -1315.4109 4.1510816e-08 6.505271e-08 1.2720971e-07 -6.7729971e-08 -1315.4109 0 638925 -1315.4109 -1315.4109 -2.718084e-07 -2.9229928e-07 -3.6670913e-07 -1.5641678e-07 -1315.4109 0 Loop time of 1.36203 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 = -1315.39378874 -1315.41093528 -1315.41093528 Force two-norm initial, final = 5.86986 6.13828e-10 Force max component initial, final = 5.63759 3.72812e-10 Final line search alpha, max atom move = 1 3.72812e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0144 | 1.0144 | 1.0144 | 0.0 | 74.48 Neigh | 0.16969 | 0.16969 | 0.16969 | 0.0 | 12.46 Comm | 0.052466 | 0.052466 | 0.052466 | 0.0 | 3.85 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.07 Other | | 0.1243 | | | 9.13 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: 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 = 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 : 638925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638925 -1315.8246 -1315.8246 -2222.3535 567.28221 -200.48349 -7033.8592 -1315.8246 0 639000 -1315.8522 -1315.8522 75.182449 153.34485 -49.044809 121.24731 -1315.8522 0 639100 -1315.8528 -1315.8528 -4.4165453 1.6699721 -4.6037414 -10.315867 -1315.8528 0 639200 -1315.8528 -1315.8528 -0.87242717 -3.8026 9.7588375 -8.573519 -1315.8528 0 639300 -1315.8528 -1315.8528 -0.79106275 -1.9113631 -1.7587315 1.2969063 -1315.8528 0 639400 -1315.8528 -1315.8528 -0.00065645966 -0.19923944 0.19186078 0.0054092751 -1315.8528 0 639500 -1315.8528 -1315.8528 -0.0028430217 0.02366861 -0.014349526 -0.017848149 -1315.8528 0 639539 -1315.8528 -1315.8528 -0.011534788 -0.00041265791 -0.022020508 -0.012171198 -1315.8528 0 Loop time of 1.16286 on 1 procs for 614 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.82462226 -1315.85281916 -1315.85281916 Force two-norm initial, final = 7.44737 2.65577e-05 Force max component initial, final = 7.15074 2.23801e-05 Final line search alpha, max atom move = 1 2.23801e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81094 | 0.81094 | 0.81094 | 0.0 | 69.74 Neigh | 0.21599 | 0.21599 | 0.21599 | 0.0 | 18.57 Comm | 0.042881 | 0.042881 | 0.042881 | 0.0 | 3.69 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.06 Other | | 0.09221 | | | 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: 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 = 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 : 639539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639539 -1316.359 -1316.359 -2718.9939 599.40944 -268.18857 -8488.2026 -1316.359 0 639600 -1316.3999 -1316.3999 -12.647565 -58.318329 -39.99495 60.370584 -1316.3999 0 639700 -1316.4008 -1316.4008 22.543137 9.8357422 37.099254 20.694415 -1316.4008 0 639800 -1316.4009 -1316.4009 3.3227721 3.0194381 3.8321999 3.1166782 -1316.4009 0 639900 -1316.4009 -1316.4009 -1.6247837 -0.9018163 2.9083444 -6.8808793 -1316.4009 0 640000 -1316.4009 -1316.4009 -0.19389131 0.66289189 -0.56796155 -0.67660427 -1316.4009 0 640100 -1316.4009 -1316.4009 0.00055401957 0.011330442 0.0056474436 -0.015315826 -1316.4009 0 640200 -1316.4009 -1316.4009 -0.0031134635 -0.0024405168 -0.0031681623 -0.0037317115 -1316.4009 0 640223 -1316.4009 -1316.4009 0.00042482091 -0.0011311133 0.00016185336 0.0022437227 -1316.4009 0 Loop time of 1.53765 on 1 procs for 684 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.35901329 -1316.40092841 -1316.40092841 Force two-norm initial, final = 8.98312 2.57749e-06 Force max component initial, final = 8.62653 2.28029e-06 Final line search alpha, max atom move = 1 2.28029e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0957 | 1.0957 | 1.0957 | 0.0 | 71.26 Neigh | 0.26952 | 0.26952 | 0.26952 | 0.0 | 17.53 Comm | 0.061639 | 0.061639 | 0.061639 | 0.0 | 4.01 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.06 Other | | 0.1098 | | | 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: 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 = 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 : 640223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640223 -1316.9996 -1316.9996 -3158.1809 601.74053 -279.784 -9796.4992 -1316.9996 0 640300 -1317.0558 -1317.0558 4.4245134 214.74962 -268.38219 66.906111 -1317.0558 0 640400 -1317.057 -1317.057 44.927791 104.87354 85.404306 -55.494473 -1317.057 0 640500 -1317.057 -1317.057 -7.5974906 -9.3222194 -11.828945 -1.6413076 -1317.057 0 640600 -1317.057 -1317.057 8.3135795 4.8180812 18.450823 1.6718344 -1317.057 0 640700 -1317.057 -1317.057 -0.12306131 -1.2509216 0.68036145 0.20137621 -1317.057 0 640800 -1317.057 -1317.057 -0.52563041 -0.39030108 -1.0353715 -0.15121868 -1317.057 0 640900 -1317.057 -1317.057 -0.067539556 -0.12206277 0.0065328316 -0.087088727 -1317.057 0 641000 -1317.057 -1317.057 -0.088913614 -0.030639366 -0.14635484 -0.089746637 -1317.057 0 641100 -1317.057 -1317.057 -0.00037645828 -0.0010760637 -0.0005970264 0.00054371529 -1317.057 0 641200 -1317.057 -1317.057 -1.8535895e-06 1.9169242e-06 -1.8929603e-06 -5.5847324e-06 -1317.057 0 641300 -1317.057 -1317.057 -3.4969984e-07 2.7182061e-07 -2.374203e-07 -1.0834998e-06 -1317.057 0 641314 -1317.057 -1317.057 -2.2584005e-07 1.3889607e-07 -4.3817947e-07 -3.7823674e-07 -1317.057 0 Loop time of 3.42958 on 1 procs for 1091 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 = -1316.9995671 -1317.05702919 -1317.05702919 Force two-norm initial, final = 10.3676 6.5956e-10 Force max component initial, final = 9.95234 4.44976e-10 Final line search alpha, max atom move = 1 4.44976e-10 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4973 | 2.4973 | 2.4973 | 0.0 | 72.82 Neigh | 0.49576 | 0.49576 | 0.49576 | 0.0 | 14.46 Comm | 0.12761 | 0.12761 | 0.12761 | 0.0 | 3.72 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.04 Other | | 0.3072 | | | 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: 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 = 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 : 641314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641314 -1317.7442 -1317.7442 -3613.424 532.90906 -306.48666 -11066.695 -1317.7442 0 641400 -1317.8177 -1317.8177 -463.57753 -388.25222 -559.35676 -443.12361 -1317.8177 0 641500 -1317.8187 -1317.8187 -26.179395 -30.029612 34.471472 -82.980046 -1317.8187 0 641600 -1317.8188 -1317.8188 37.557722 36.953897 16.850877 58.868392 -1317.8188 0 641700 -1317.8188 -1317.8188 -20.327971 -35.811744 -2.1082248 -23.063945 -1317.8188 0 641800 -1317.8188 -1317.8188 1.0418872 0.069624767 -1.4445733 4.5006099 -1317.8188 0 641900 -1317.8188 -1317.8188 0.11979316 0.2338004 0.083637762 0.041941313 -1317.8188 0 642000 -1317.8188 -1317.8188 -0.0074513944 0.053632807 0.045304139 -0.12129113 -1317.8188 0 642066 -1317.8188 -1317.8188 0.0086001496 0.012498543 0.010943168 0.0023587381 -1317.8188 0 Loop time of 1.87479 on 1 procs for 752 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.7441778 -1317.81878657 -1317.81878657 Force two-norm initial, final = 11.7024 1.73745e-05 Force max component initial, final = 11.2378 1.26844e-05 Final line search alpha, max atom move = 1 1.26844e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4012 | 1.4012 | 1.4012 | 0.0 | 74.74 Neigh | 0.28844 | 0.28844 | 0.28844 | 0.0 | 15.39 Comm | 0.059503 | 0.059503 | 0.059503 | 0.0 | 3.17 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.05 Other | | 0.1245 | | | 6.64 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: 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 = 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 : 642066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642066 -1318.5832 -1318.5832 -3934.4393 394.38594 -240.62336 -11957.081 -1318.5832 0 642100 -1318.6654 -1318.6654 -105.31165 159.77531 -199.1283 -276.58198 -1318.6654 0 642200 -1318.6719 -1318.6719 -56.611369 252.9298 -329.52381 -93.240091 -1318.6719 0 642300 -1318.6722 -1318.6722 6.9420497 21.079262 -6.9655471 6.7124346 -1318.6722 0 642400 -1318.6723 -1318.6723 -10.632825 -5.2318586 -15.719836 -10.946781 -1318.6723 0 642500 -1318.6723 -1318.6723 0.32575065 5.9458726 -1.6426003 -3.3260204 -1318.6723 0 642600 -1318.6723 -1318.6723 -0.048583054 0.15032068 -0.1322533 -0.16381654 -1318.6723 0 642700 -1318.6723 -1318.6723 0.017683681 0.14761828 0.14140351 -0.23597075 -1318.6723 0 642800 -1318.6723 -1318.6723 0.0011201529 0.00056001119 0.011633749 -0.0088333013 -1318.6723 0 642900 -1318.6723 -1318.6723 -2.3088032e-07 -8.7041484e-05 8.4045079e-05 2.3037642e-06 -1318.6723 0 642937 -1318.6723 -1318.6723 1.7188305e-05 1.9764617e-05 1.5680447e-05 1.6119852e-05 -1318.6723 0 Loop time of 2.25177 on 1 procs for 871 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.58319304 -1318.67226896 -1318.67226896 Force two-norm initial, final = 12.644 3.92148e-08 Force max component initial, final = 12.1358 2.00475e-08 Final line search alpha, max atom move = 1 2.00475e-08 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5671 | 1.5671 | 1.5671 | 0.0 | 69.60 Neigh | 0.41552 | 0.41552 | 0.41552 | 0.0 | 18.45 Comm | 0.080741 | 0.080741 | 0.080741 | 0.0 | 3.59 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.05 Other | | 0.1871 | | | 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: 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 = 246 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 : 642937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642937 -1319.4867 -1319.4867 -4129.9334 148.89075 -132.41463 -12406.276 -1319.4867 0 643000 -1319.5817 -1319.5817 19.092116 -171.18737 510.59832 -282.13461 -1319.5817 0 643100 -1319.5845 -1319.5845 -185.0478 -161.11799 -88.57954 -305.44588 -1319.5845 0 643200 -1319.5846 -1319.5846 14.996686 88.511743 64.666094 -108.18778 -1319.5846 0 643300 -1319.5846 -1319.5846 0.043636325 0.072444851 -0.87705028 0.93551441 -1319.5846 0 643400 -1319.5846 -1319.5846 0.79675417 2.2550818 0.46081685 -0.32563618 -1319.5846 0 643500 -1319.5846 -1319.5846 -0.007939825 0.13428428 -0.098794271 -0.059309485 -1319.5846 0 643600 -1319.5846 -1319.5846 -0.0047753903 0.024095527 -0.038750126 0.00032842841 -1319.5846 0 643700 -1319.5846 -1319.5846 -4.8532801e-05 0.0011001054 -6.7941927e-05 -0.0011777619 -1319.5846 0 643800 -1319.5846 -1319.5846 1.8004586e-06 9.4866071e-07 2.3746868e-06 2.0780283e-06 -1319.5846 0 643855 -1319.5846 -1319.5846 6.8214125e-08 6.4952276e-08 4.3502671e-08 9.6187427e-08 -1319.5846 0 Loop time of 2.7599 on 1 procs for 918 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.48665609 -1319.5845865 -1319.5845865 Force two-norm initial, final = 13.1195 1.59618e-10 Force max component initial, final = 12.5851 9.75797e-11 Final line search alpha, max atom move = 1 9.75797e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0605 | 2.0605 | 2.0605 | 0.0 | 74.66 Neigh | 0.2861 | 0.2861 | 0.2861 | 0.0 | 10.37 Comm | 0.18332 | 0.18332 | 0.18332 | 0.0 | 6.64 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.04 Other | | 0.2287 | | | 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: 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 = 195 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 : 643855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643855 -1320.4016 -1320.4016 -4135.6863 -207.78045 -47.454266 -12151.824 -1320.4016 0 643900 -1320.4905 -1320.4905 -404.33821 296.93877 -1600.5644 90.611027 -1320.4905 0 644000 -1320.4964 -1320.4964 -0.41665021 -77.631007 106.95118 -30.570127 -1320.4964 0 644100 -1320.4966 -1320.4966 3.6124941 2.6105681 4.9975865 3.2293276 -1320.4966 0 644200 -1320.4966 -1320.4966 -1.8139462 -2.2159809 -0.61050558 -2.6153521 -1320.4966 0 644300 -1320.4966 -1320.4966 10.763923 13.165625 13.79947 5.3266749 -1320.4966 0 644400 -1320.4966 -1320.4966 1.0011014 0.9875572 0.8629286 1.1528185 -1320.4966 0 644500 -1320.4966 -1320.4966 0.57783344 0.02311985 0.93114159 0.77923888 -1320.4966 0 644600 -1320.4966 -1320.4966 0.018249944 0.046993615 0.0073263235 0.00042989373 -1320.4966 0 644700 -1320.4966 -1320.4966 0.0045963854 -0.078590687 0.039713778 0.052666065 -1320.4966 0 644770 -1320.4966 -1320.4966 -0.0048711439 0.024987815 -0.015277472 -0.024323775 -1320.4966 0 Loop time of 2.52023 on 1 procs for 915 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 = -1320.4016126 -1320.49661032 -1320.49661032 Force two-norm initial, final = 12.8562 7.06975e-05 Force max component initial, final = 12.3204 2.53182e-05 Final line search alpha, max atom move = 1 2.53182e-05 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7322 | 1.7322 | 1.7322 | 0.0 | 68.73 Neigh | 0.5039 | 0.5039 | 0.5039 | 0.0 | 19.99 Comm | 0.087589 | 0.087589 | 0.087589 | 0.0 | 3.48 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.05 Other | | 0.1951 | | | 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: 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 = 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 : 644770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644770 -1321.2389 -1321.2389 -3733.176 -694.15085 299.75458 -10805.132 -1321.2389 0 644800 -1321.3071 -1321.3071 -418.14769 -349.1642 -814.18432 -91.094552 -1321.3071 0 644900 -1321.3136 -1321.3136 -73.002022 -55.90859 -88.160155 -74.937321 -1321.3136 0 645000 -1321.3137 -1321.3137 2.4774689 3.7981423 4.044653 -0.41038862 -1321.3137 0 645100 -1321.3137 -1321.3137 0.92140533 4.8520393 0.47917756 -2.5670008 -1321.3137 0 645200 -1321.3137 -1321.3137 1.9396469 0.88693805 3.1457622 1.7862405 -1321.3137 0 645300 -1321.3137 -1321.3137 0.13988936 0.5066548 0.14652176 -0.23350848 -1321.3137 0 645400 -1321.3137 -1321.3137 -0.13716653 -0.39092071 -0.13342019 0.11284131 -1321.3137 0 645500 -1321.3137 -1321.3137 -0.4294331 -0.10521899 -0.30556458 -0.87751572 -1321.3137 0 645600 -1321.3137 -1321.3137 -0.028290864 0.0030604215 -0.061757444 -0.026175571 -1321.3137 0 645700 -1321.3137 -1321.3137 -0.0074188054 -0.0083908935 -0.011646309 -0.002219214 -1321.3137 0 645800 -1321.3137 -1321.3137 -0.0011635177 -0.0027624707 0.00055646985 -0.0012845524 -1321.3137 0 645828 -1321.3137 -1321.3137 -0.00030612541 -0.00040955718 -0.00039927066 -0.0001095484 -1321.3137 0 Loop time of 2.98759 on 1 procs for 1058 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 = -1321.2389475 -1321.31372954 -1321.31372954 Force two-norm initial, final = 11.4583 9.2065e-07 Force max component initial, final = 10.9493 4.148e-07 Final line search alpha, max atom move = 1 4.148e-07 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3375 | 2.3375 | 2.3375 | 0.0 | 78.24 Neigh | 0.26533 | 0.26533 | 0.26533 | 0.0 | 8.88 Comm | 0.10884 | 0.10884 | 0.10884 | 0.0 | 3.64 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.04 Other | | 0.2744 | | | 9.18 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: 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 = 168 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 : 645828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645828 -1321.8761 -1321.8761 -2779.7392 -1180.1318 736.80115 -7895.8869 -1321.8761 0 645900 -1321.9152 -1321.9152 -55.866757 206.80347 -1022.0284 647.62466 -1321.9152 0 646000 -1321.9162 -1321.9162 16.444515 -10.9569 59.599066 0.69137871 -1321.9162 0 646100 -1321.9162 -1321.9162 -17.68033 14.339055 -35.20733 -32.172717 -1321.9162 0 646200 -1321.9162 -1321.9162 -0.51742831 -0.26752576 -0.2668244 -1.0179348 -1321.9162 0 646300 -1321.9162 -1321.9162 -0.95455018 -2.1986229 -0.29672212 -0.36830554 -1321.9162 0 646400 -1321.9162 -1321.9162 -0.47792987 -0.18267314 -1.0474023 -0.20371418 -1321.9162 0 646500 -1321.9162 -1321.9162 -0.21201856 -0.15968864 -0.23701683 -0.23935021 -1321.9162 0 646600 -1321.9162 -1321.9162 -0.0060510576 -0.021260884 0.0015932547 0.0015144567 -1321.9162 0 646695 -1321.9162 -1321.9162 9.6512734e-05 -0.0004145916 0.00012421555 0.00057991425 -1321.9162 0 Loop time of 2.08172 on 1 procs for 867 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 = -1321.87611181 -1321.91619879 -1321.91619879 Force two-norm initial, final = 8.48458 7.523e-07 Force max component initial, final = 7.99773 5.87436e-07 Final line search alpha, max atom move = 1 5.87436e-07 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5998 | 1.5998 | 1.5998 | 0.0 | 76.85 Neigh | 0.19954 | 0.19954 | 0.19954 | 0.0 | 9.59 Comm | 0.087399 | 0.087399 | 0.087399 | 0.0 | 4.20 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.05 Other | | 0.1939 | | | 9.31 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: 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 = 197 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 : 646695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646695 -1322.1918 -1322.1918 -1321.9399 -1587.9408 1327.5162 -3705.3952 -1322.1918 0 646700 -1322.1978 -1322.1978 -228.81476 -1248.1215 678.65878 -116.98157 -1322.1978 0 646800 -1322.2006 -1322.2006 2.7897016 59.566847 66.013968 -117.21171 -1322.2006 0 646900 -1322.2007 -1322.2007 3.3493412 4.4758069 5.5043808 0.067835981 -1322.2007 0 647000 -1322.2007 -1322.2007 -3.3142449 0.89433059 -11.83191 0.99484506 -1322.2007 0 647100 -1322.2007 -1322.2007 -0.25478405 -0.34427161 -0.26833386 -0.15174667 -1322.2007 0 647200 -1322.2007 -1322.2007 0.014422744 0.015464138 0.10362421 -0.075820112 -1322.2007 0 647300 -1322.2007 -1322.2007 -0.012234009 -0.0030467202 -0.0030183925 -0.030636915 -1322.2007 0 647400 -1322.2007 -1322.2007 -4.4071135e-05 -0.00019504415 0.00019945408 -0.00013662334 -1322.2007 0 647500 -1322.2007 -1322.2007 2.2219257e-06 -3.0051678e-05 3.3125946e-05 3.5915093e-06 -1322.2007 0 647600 -1322.2007 -1322.2007 5.0991907e-07 9.0278192e-07 4.2322129e-08 5.8465316e-07 -1322.2007 0 647604 -1322.2007 -1322.2007 -1.1569006e-07 3.6092509e-07 -5.6818738e-07 -1.398079e-07 -1322.2007 0 Loop time of 1.69039 on 1 procs for 909 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.19181997 -1322.20065621 -1322.20065621 Force two-norm initial, final = 4.45688 7.04815e-10 Force max component initial, final = 3.75202 5.75195e-10 Final line search alpha, max atom move = 1 5.75195e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3412 | 1.3412 | 1.3412 | 0.0 | 79.34 Neigh | 0.13772 | 0.13772 | 0.13772 | 0.0 | 8.15 Comm | 0.056275 | 0.056275 | 0.056275 | 0.0 | 3.33 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.06 Other | | 0.154 | | | 9.11 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: 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 = 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 : 647604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647604 -1322.1374 -1322.1374 247.50626 -1988.45 1784.4929 946.47587 -1322.1374 0 647700 -1322.1383 -1322.1383 0.86066613 -1.6839133 5.2128631 -0.9469514 -1322.1383 0 647800 -1322.1383 -1322.1383 0.75888925 0.85297407 0.6175813 0.80611237 -1322.1383 0 647900 -1322.1383 -1322.1383 1.0239434 0.30452624 1.462442 1.304862 -1322.1383 0 648000 -1322.1383 -1322.1383 -0.016996532 -0.032238153 -0.068319704 0.04956826 -1322.1383 0 648035 -1322.1383 -1322.1383 0.004661735 0.008901739 0.0047717767 0.00031168925 -1322.1383 0 Loop time of 0.820449 on 1 procs for 431 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.13744123 -1322.13826186 -1322.13826186 Force two-norm initial, final = 2.88535 1.75197e-05 Force max component initial, final = 2.01318 9.01407e-06 Final line search alpha, max atom move = 1 9.01407e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62784 | 0.62784 | 0.62784 | 0.0 | 76.52 Neigh | 0.082869 | 0.082869 | 0.082869 | 0.0 | 10.10 Comm | 0.028228 | 0.028228 | 0.028228 | 0.0 | 3.44 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.06 Other | | 0.08089 | | | 9.86 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: 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 = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648035 -1321.7741 -1321.7741 1689.0263 -2138.382 2145.6251 5059.8358 -1321.7741 0 648100 -1321.7888 -1321.7888 -101.77176 -155.01878 3.6332682 -153.92976 -1321.7888 0 648200 -1321.7891 -1321.7891 -2.9772042 3.9812128 -9.0663714 -3.8464541 -1321.7891 0 648300 -1321.7892 -1321.7892 -2.0547568 -3.3494798 -1.2525225 -1.5622682 -1321.7892 0 648400 -1321.7892 -1321.7892 -1.6064125 -2.9218213 -0.67316774 -1.2242485 -1321.7892 0 648500 -1321.7892 -1321.7892 0.043064328 0.18270155 -0.049746903 -0.003761664 -1321.7892 0 648600 -1321.7892 -1321.7892 8.1421306e-05 -0.028452125 0.046059015 -0.017362627 -1321.7892 0 648632 -1321.7892 -1321.7892 0.04612895 0.065045735 0.067005234 0.0063358816 -1321.7892 0 Loop time of 1.26873 on 1 procs for 597 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.77405135 -1321.7891522 -1321.7891522 Force two-norm initial, final = 6.18343 9.70223e-05 Force max component initial, final = 5.1229 6.78425e-05 Final line search alpha, max atom move = 1 6.78425e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88543 | 0.88543 | 0.88543 | 0.0 | 69.79 Neigh | 0.20221 | 0.20221 | 0.20221 | 0.0 | 15.94 Comm | 0.043362 | 0.043362 | 0.043362 | 0.0 | 3.42 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.05 Other | | 0.1369 | | | 10.79 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: 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 = 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 : 648632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648632 -1321.2311 -1321.2311 2767.7675 -1958.6301 2266.4161 7995.5165 -1321.2311 0 648700 -1321.2648 -1321.2648 73.652543 69.880314 71.524997 79.552319 -1321.2648 0 648800 -1321.2654 -1321.2654 12.101194 9.3935693 16.203799 10.706214 -1321.2654 0 648900 -1321.2654 -1321.2654 -6.2140112 -2.7967293 -11.508945 -4.3363592 -1321.2654 0 649000 -1321.2654 -1321.2654 0.8318981 9.8519629 -5.0531591 -2.3031095 -1321.2654 0 649100 -1321.2654 -1321.2654 2.6733274 6.4923048 0.092259611 1.4354179 -1321.2654 0 649200 -1321.2654 -1321.2654 -0.016326511 0.014610524 -0.064844039 0.0012539803 -1321.2654 0 649300 -1321.2654 -1321.2654 -0.008969362 -0.024862396 -0.013909939 0.011864249 -1321.2654 0 649361 -1321.2654 -1321.2654 -0.0019838285 0.0039324908 -0.0054878048 -0.0043961715 -1321.2654 0 Loop time of 1.40846 on 1 procs for 729 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.2311265 -1321.26540166 -1321.26540166 Force two-norm initial, final = 8.98963 8.18374e-06 Force max component initial, final = 8.09653 5.55803e-06 Final line search alpha, max atom move = 1 5.55803e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0427 | 1.0427 | 1.0427 | 0.0 | 74.03 Neigh | 0.17849 | 0.17849 | 0.17849 | 0.0 | 12.67 Comm | 0.067312 | 0.067312 | 0.067312 | 0.0 | 4.78 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.06 Other | | 0.1189 | | | 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: 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 = 171 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 : 649361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649361 -1320.6317 -1320.6317 3086.227 -1890.7454 2144.001 9005.4254 -1320.6317 0 649400 -1320.6725 -1320.6725 -371.46438 931.46379 -1109.6251 -936.23187 -1320.6725 0 649500 -1320.675 -1320.675 106.17185 86.573417 188.59856 43.343565 -1320.675 0 649600 -1320.675 -1320.675 5.1198838 -0.3402337 8.9744478 6.7254372 -1320.675 0 649700 -1320.675 -1320.675 -4.5010734 -5.1014519 -2.6689237 -5.7328447 -1320.675 0 649800 -1320.675 -1320.675 -0.020429549 0.057638903 0.0099056537 -0.1288332 -1320.675 0 649900 -1320.675 -1320.675 0.098054637 0.07305238 0.10774106 0.11337047 -1320.675 0 650000 -1320.675 -1320.675 -0.037005438 -0.026443097 -0.044623293 -0.039949923 -1320.675 0 650100 -1320.675 -1320.675 -0.010335775 -0.03700245 0.0015678468 0.0044272768 -1320.675 0 650200 -1320.675 -1320.675 9.6498947e-07 6.6787638e-06 4.1783885e-06 -7.9621838e-06 -1320.675 0 650300 -1320.675 -1320.675 -4.3920943e-07 -1.3721044e-06 -1.2028104e-06 1.2572865e-06 -1320.675 0 650400 -1320.675 -1320.675 3.1321485e-08 6.7456584e-08 -4.5684912e-08 7.2192783e-08 -1320.675 0 650423 -1320.675 -1320.675 -1.2070331e-08 -8.9825236e-09 -1.9464983e-08 -7.7634864e-09 -1320.675 0 Loop time of 2.00341 on 1 procs for 1062 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.63167796 -1320.67498563 -1320.67498563 Force two-norm initial, final = 9.97079 2.87034e-11 Force max component initial, final = 9.12172 1.97208e-11 Final line search alpha, max atom move = 1 1.97208e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4795 | 1.4795 | 1.4795 | 0.0 | 73.85 Neigh | 0.24403 | 0.24403 | 0.24403 | 0.0 | 12.18 Comm | 0.079811 | 0.079811 | 0.079811 | 0.0 | 3.98 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.01 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.06 Other | | 0.1985 | | | 9.91 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: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 173 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 : 650423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650423 -1320.0552 -1320.0552 3096.5028 -1587.5489 1901.5305 8975.5267 -1320.0552 0 650500 -1320.0967 -1320.0967 -99.987273 -257.65803 -293.36155 251.05776 -1320.0967 0 650600 -1320.0973 -1320.0973 -39.463405 -51.133686 -12.476374 -54.780154 -1320.0973 0 650700 -1320.0975 -1320.0975 -17.420006 -11.737266 -15.28312 -25.239632 -1320.0975 0 650800 -1320.0975 -1320.0975 -0.15668072 0.12249161 -0.56033419 -0.032199568 -1320.0975 0 650900 -1320.0975 -1320.0975 -0.27827959 -0.41780335 -0.0024730234 -0.41456239 -1320.0975 0 651000 -1320.0975 -1320.0975 -0.40779723 0.22400846 -0.7005956 -0.74680455 -1320.0975 0 651100 -1320.0975 -1320.0975 -0.4205461 -0.15484379 -0.52795226 -0.57884225 -1320.0975 0 651200 -1320.0975 -1320.0975 -0.00026745757 0.014881131 -0.0075147298 -0.0081687734 -1320.0975 0 Loop time of 1.69445 on 1 procs for 777 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 = -1320.05515957 -1320.09745841 -1320.09745841 Force two-norm initial, final = 9.82724 5.28643e-05 Force max component initial, final = 9.09429 1.50847e-05 Final line search alpha, max atom move = 1 1.50847e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2261 | 1.2261 | 1.2261 | 0.0 | 72.36 Neigh | 0.27797 | 0.27797 | 0.27797 | 0.0 | 16.40 Comm | 0.05386 | 0.05386 | 0.05386 | 0.0 | 3.18 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.05 Other | | 0.1354 | | | 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: 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 = 197 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 : 651200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651200 -1319.5474 -1319.5474 2718.6415 -1370.7902 1590.6042 7936.1106 -1319.5474 0 651300 -1319.5809 -1319.5809 -13.311159 -42.680356 -53.808778 56.555656 -1319.5809 0 651400 -1319.5811 -1319.5811 -10.132264 -14.288332 -4.3345764 -11.773883 -1319.5811 0 651500 -1319.5811 -1319.5811 6.380577 2.0740171 17.737667 -0.66995319 -1319.5811 0 651600 -1319.5811 -1319.5811 0.048944937 -0.20207143 1.9693904 -1.6204841 -1319.5811 0 651700 -1319.5811 -1319.5811 0.10315376 0.48963495 0.0050642993 -0.18523797 -1319.5811 0 651800 -1319.5811 -1319.5811 0.18997428 -0.053615281 0.099627911 0.52391021 -1319.5811 0 651900 -1319.5811 -1319.5811 0.0302404 -0.016185516 0.2209662 -0.11405948 -1319.5811 0 652000 -1319.5811 -1319.5811 -0.00055902144 -0.00060759558 -0.0001330181 -0.00093645063 -1319.5811 0 652097 -1319.5811 -1319.5811 5.5889751e-06 1.6515595e-06 8.0105956e-06 7.1047702e-06 -1319.5811 0 Loop time of 2.11205 on 1 procs for 897 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 = -1319.54741713 -1319.58111531 -1319.58111531 Force two-norm initial, final = 8.67415 1.15361e-08 Force max component initial, final = 8.04375 8.12127e-09 Final line search alpha, max atom move = 1 8.12127e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6316 | 1.6316 | 1.6316 | 0.0 | 77.25 Neigh | 0.19364 | 0.19364 | 0.19364 | 0.0 | 9.17 Comm | 0.079861 | 0.079861 | 0.079861 | 0.0 | 3.78 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.05 Other | | 0.2057 | | | 9.74 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: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 Neighbor list builds = 194 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 : 652097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652097 -1319.1298 -1319.1298 2227.3123 -1091.6927 1224.0584 6549.5713 -1319.1298 0 652100 -1319.133 -1319.133 2571.5715 1216.9741 346.07747 6151.6628 -1319.133 0 652200 -1319.1528 -1319.1528 -163.54068 57.729221 -531.5982 -16.753065 -1319.1528 0 652300 -1319.1529 -1319.1529 0.50767545 -1.865127 -0.89711661 4.28527 -1319.1529 0 652400 -1319.1529 -1319.1529 -1.5130375 0.96446764 -3.796501 -1.7070792 -1319.1529 0 652500 -1319.1529 -1319.1529 0.12287492 -0.24161191 0.38943518 0.22080149 -1319.1529 0 652600 -1319.1529 -1319.1529 -0.041728062 -0.058820332 -0.067982125 0.0016182723 -1319.1529 0 652700 -1319.1529 -1319.1529 -0.088090075 -0.0081784232 -0.19884617 -0.057245634 -1319.1529 0 652800 -1319.1529 -1319.1529 -0.00075638087 -0.00037934165 -0.00013593616 -0.0017538648 -1319.1529 0 652900 -1319.1529 -1319.1529 -3.5776072e-07 8.801985e-07 -2.1529764e-06 1.9949574e-07 -1319.1529 0 653000 -1319.1529 -1319.1529 2.658602e-08 6.4493486e-08 -2.9240427e-08 4.4505001e-08 -1319.1529 0 653008 -1319.1529 -1319.1529 3.2736256e-08 -2.0120217e-08 1.052168e-07 1.3112187e-08 -1319.1529 0 Loop time of 1.8029 on 1 procs for 911 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.12976828 -1319.1529349 -1319.1529349 Force two-norm initial, final = 7.1376 1.29948e-10 Force max component initial, final = 6.64037 1.06699e-10 Final line search alpha, max atom move = 1 1.06699e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3543 | 1.3543 | 1.3543 | 0.0 | 75.12 Neigh | 0.21578 | 0.21578 | 0.21578 | 0.0 | 11.97 Comm | 0.077226 | 0.077226 | 0.077226 | 0.0 | 4.28 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.02 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.06 Other | | 0.1542 | | | 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: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 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 : 653008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653008 -1318.8133 -1318.8133 1731.9778 -807.76426 934.74098 5068.9568 -1318.8133 0 653100 -1318.8269 -1318.8269 -6.8020398 -35.216394 23.012292 -8.202017 -1318.8269 0 653200 -1318.827 -1318.827 0.2121947 -0.70118996 -0.72545607 2.0632301 -1318.827 0 653300 -1318.827 -1318.827 -2.3602538 -2.0900926 -3.5416554 -1.4490135 -1318.827 0 653400 -1318.827 -1318.827 -1.2647637 -2.0426946 -0.7381614 -1.0134352 -1318.827 0 653500 -1318.827 -1318.827 -0.037379357 -0.092262572 0.11127886 -0.13115436 -1318.827 0 653600 -1318.827 -1318.827 0.0020778177 0.0014641129 0.0011028848 0.0036664553 -1318.827 0 653700 -1318.827 -1318.827 -0.00023801599 -0.00019764426 -0.00018447848 -0.00033192524 -1318.827 0 653753 -1318.827 -1318.827 -3.5080197e-07 -4.2788358e-07 -7.1519864e-07 9.0676307e-08 -1318.827 0 Loop time of 1.67799 on 1 procs for 745 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 = -1318.81332235 -1318.82698854 -1318.82698854 Force two-norm initial, final = 5.50874 3.04097e-09 Force max component initial, final = 5.14051 8.02369e-10 Final line search alpha, max atom move = 1 8.02369e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2459 | 1.2459 | 1.2459 | 0.0 | 74.25 Neigh | 0.22353 | 0.22353 | 0.22353 | 0.0 | 13.32 Comm | 0.078946 | 0.078946 | 0.078946 | 0.0 | 4.70 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.05 Other | | 0.1285 | | | 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: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 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 : 653753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653753 -1318.603 -1318.603 1141.3084 -587.55566 620.29917 3391.1817 -1318.603 0 653800 -1318.6089 -1318.6089 -56.403701 -206.83947 157.70366 -120.07529 -1318.6089 0 653900 -1318.6092 -1318.6092 -1.6470181 -3.7652673 -15.322393 14.146606 -1318.6092 0 654000 -1318.6092 -1318.6092 -1.6647047 -1.5712631 1.4955482 -4.9183992 -1318.6092 0 654100 -1318.6092 -1318.6092 2.0110202 0.070096231 2.5331462 3.4298182 -1318.6092 0 654200 -1318.6092 -1318.6092 0.051444783 0.045788857 0.046435565 0.062109927 -1318.6092 0 654300 -1318.6092 -1318.6092 0.0001409585 -0.00044987943 -0.00067422198 0.0015469769 -1318.6092 0 654400 -1318.6092 -1318.6092 0.00079325389 0.00047810851 0.0007425988 0.0011590544 -1318.6092 0 654444 -1318.6092 -1318.6092 1.6801286e-05 1.1560912e-05 1.4885503e-05 2.3957443e-05 -1318.6092 0 Loop time of 1.27004 on 1 procs for 691 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.60302018 -1318.6091661 -1318.6091661 Force two-norm initial, final = 3.68982 4.08231e-08 Force max component initial, final = 3.43973 2.43002e-08 Final line search alpha, max atom move = 1 2.43002e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95573 | 0.95573 | 0.95573 | 0.0 | 75.25 Neigh | 0.15071 | 0.15071 | 0.15071 | 0.0 | 11.87 Comm | 0.056552 | 0.056552 | 0.056552 | 0.0 | 4.45 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.06 Other | | 0.106 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654444 -1318.5006 -1318.5006 575.24297 -247.49708 294.33259 1678.8934 -1318.5006 0 654500 -1318.5021 -1318.5021 52.098609 82.355237 169.06291 -95.122324 -1318.5021 0 654600 -1318.5021 -1318.5021 -4.9153262 -9.439987 11.630843 -16.936835 -1318.5021 0 654700 -1318.5021 -1318.5021 -1.8560395 -0.50240603 -2.7765257 -2.2891869 -1318.5021 0 654800 -1318.5021 -1318.5021 -0.27781168 -1.8714448 0.88126157 0.15674814 -1318.5021 0 654900 -1318.5021 -1318.5021 0.34152312 0.50999246 0.55463858 -0.040061692 -1318.5021 0 654901 -1318.5021 -1318.5021 -0.090881392 0.071573817 -0.10539426 -0.23882373 -1318.5021 0 Loop time of 0.920318 on 1 procs for 457 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.5005892 -1318.5021083 -1318.5021083 Force two-norm initial, final = 1.81717 0.000296343 Force max component initial, final = 1.70315 0.000242274 Final line search alpha, max atom move = 1 0.000242274 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63924 | 0.63924 | 0.63924 | 0.0 | 69.46 Neigh | 0.13754 | 0.13754 | 0.13754 | 0.0 | 14.94 Comm | 0.051552 | 0.051552 | 0.051552 | 0.0 | 5.60 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.05 Other | | 0.09137 | | | 9.93 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654901 -1318.5057 -1318.5057 -14.090425 6.2260487 -6.5627964 -41.934527 -1318.5057 0 655000 -1318.5057 -1318.5057 -0.01847189 -0.077665356 0.073832086 -0.051582399 -1318.5057 0 655100 -1318.5057 -1318.5057 0.11916689 0.16978875 0.0025826874 0.18512923 -1318.5057 0 655133 -1318.5057 -1318.5057 0.18728939 0.090098939 0.29944496 0.17232426 -1318.5057 0 Loop time of 0.341318 on 1 procs for 232 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.50567679 -1318.5056776 -1318.5056776 Force two-norm initial, final = 0.0448299 0.000374428 Force max component initial, final = 0.0425433 0.000303792 Final line search alpha, max atom move = 1 0.000303792 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28161 | 0.28161 | 0.28161 | 0.0 | 82.51 Neigh | 0.011943 | 0.011943 | 0.011943 | 0.0 | 3.50 Comm | 0.012529 | 0.012529 | 0.012529 | 0.0 | 3.67 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.07 Other | | 0.03495 | | | 10.24 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 = 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 : 655133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655133 -1318.6187 -1318.6187 -599.6918 260.50234 -308.19642 -1751.3813 -1318.6187 0 655200 -1318.6203 -1318.6203 -10.412738 -16.990393 -24.011454 9.7636339 -1318.6203 0 655300 -1318.6203 -1318.6203 7.252642 3.7780866 10.076506 7.9033331 -1318.6203 0 655400 -1318.6203 -1318.6203 0.26702145 0.72574026 1.9866747 -1.9113506 -1318.6203 0 655500 -1318.6203 -1318.6203 -0.06488726 -0.13608927 0.24005765 -0.29863016 -1318.6203 0 655600 -1318.6203 -1318.6203 0.22367714 0.12494766 0.37386316 0.17222062 -1318.6203 0 655700 -1318.6203 -1318.6203 -0.0020213183 -0.012632635 -0.00019608706 0.0067647673 -1318.6203 0 655800 -1318.6203 -1318.6203 -0.0026241521 -0.002407706 0.0011379148 -0.0066026651 -1318.6203 0 655900 -1318.6203 -1318.6203 7.8886562e-08 7.0033321e-07 5.4153816e-07 -1.0052117e-06 -1318.6203 0 655984 -1318.6203 -1318.6203 2.9601934e-08 -8.8730832e-09 9.0897309e-08 6.7815777e-09 -1318.6203 0 Loop time of 1.59249 on 1 procs for 851 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 = -1318.61866253 -1318.62031383 -1318.62031383 Force two-norm initial, final = 1.89264 1.18969e-10 Force max component initial, final = 1.7768 9.22107e-11 Final line search alpha, max atom move = 1 9.22107e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2333 | 1.2333 | 1.2333 | 0.0 | 77.44 Neigh | 0.13763 | 0.13763 | 0.13763 | 0.0 | 8.64 Comm | 0.05328 | 0.05328 | 0.05328 | 0.0 | 3.35 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.06 Other | | 0.1671 | | | 10.49 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: 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 = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655984 -1318.839 -1318.839 -1058.6967 610.85442 -541.80549 -3245.139 -1318.839 0 656000 -1318.8443 -1318.8443 -16.397071 248.11938 83.701968 -381.01256 -1318.8443 0 656100 -1318.8451 -1318.8451 43.171292 10.100287 77.041144 42.372445 -1318.8451 0 656200 -1318.8452 -1318.8452 1.3347069 1.0839241 4.5915565 -1.6713598 -1318.8452 0 656300 -1318.8452 -1318.8452 -1.3846784 -0.93857741 -2.0191092 -1.1963487 -1318.8452 0 656400 -1318.8452 -1318.8452 -0.27546721 -0.075693136 -0.37831565 -0.37239285 -1318.8452 0 656500 -1318.8452 -1318.8452 0.03865614 0.17774123 -0.064869606 0.0030968011 -1318.8452 0 656561 -1318.8452 -1318.8452 -0.015777899 -0.026176385 0.0063472073 -0.02750452 -1318.8452 0 Loop time of 1.18917 on 1 procs for 577 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.8390289 -1318.84518006 -1318.84518006 Force two-norm initial, final = 3.53333 4.1257e-05 Force max component initial, final = 3.29201 2.79021e-05 Final line search alpha, max atom move = 1 2.79021e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87606 | 0.87606 | 0.87606 | 0.0 | 73.67 Neigh | 0.17645 | 0.17645 | 0.17645 | 0.0 | 14.84 Comm | 0.041569 | 0.041569 | 0.041569 | 0.0 | 3.50 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.06 Other | | 0.09425 | | | 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: 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 = 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 : 656561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656561 -1319.1651 -1319.1651 -1560.0269 759.31363 -787.32317 -4652.0712 -1319.1651 0 656600 -1319.1775 -1319.1775 285.19794 1117.6516 -33.191898 -228.86588 -1319.1775 0 656700 -1319.1782 -1319.1782 -36.264911 25.249653 -85.910768 -48.133618 -1319.1782 0 656800 -1319.1782 -1319.1782 -0.26316529 1.4481781 3.5850285 -5.8227025 -1319.1782 0 656900 -1319.1782 -1319.1782 5.508811 6.9461383 7.3587264 2.2215684 -1319.1782 0 657000 -1319.1782 -1319.1782 -0.6192727 -0.39216455 -0.29596492 -1.1696886 -1319.1782 0 657100 -1319.1782 -1319.1782 0.010601155 -0.037360427 -0.046475329 0.11563922 -1319.1782 0 657200 -1319.1782 -1319.1782 -0.28852089 -0.17862026 -0.23988069 -0.44706171 -1319.1782 0 657300 -1319.1782 -1319.1782 -0.002871875 -0.025240789 -0.0054689292 0.022094093 -1319.1782 0 657400 -1319.1782 -1319.1782 3.2311328e-05 0.0010040132 -0.00085466503 -5.2414205e-05 -1319.1782 0 657500 -1319.1782 -1319.1782 -5.0781555e-07 -1.7258423e-07 -7.8899398e-07 -5.6186846e-07 -1319.1782 0 657555 -1319.1782 -1319.1782 -4.6555817e-08 -4.5843733e-08 -5.4454632e-08 -3.9369086e-08 -1319.1782 0 Loop time of 1.90517 on 1 procs for 994 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.16508654 -1319.17822586 -1319.17822586 Force two-norm initial, final = 5.05398 1.07875e-10 Force max component initial, final = 4.71863 5.52241e-11 Final line search alpha, max atom move = 1 5.52241e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5072 | 1.5072 | 1.5072 | 0.0 | 79.11 Neigh | 0.1657 | 0.1657 | 0.1657 | 0.0 | 8.70 Comm | 0.063462 | 0.063462 | 0.063462 | 0.0 | 3.33 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.06 Other | | 0.1675 | | | 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: 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 = 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 : 657555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657555 -1319.5902 -1319.5902 -2071.6454 1005.5456 -1136.3226 -6084.1592 -1319.5902 0 657600 -1319.6112 -1319.6112 125.72597 -231.04935 358.59392 249.63335 -1319.6112 0 657700 -1319.6125 -1319.6125 1.5856204 4.6803283 4.9836181 -4.9070851 -1319.6125 0 657800 -1319.6125 -1319.6125 -2.3921107 0.71215793 -1.9909625 -5.8975275 -1319.6125 0 657900 -1319.6125 -1319.6125 -2.3842641 5.8905989 -3.1478061 -9.8955852 -1319.6125 0 658000 -1319.6125 -1319.6125 1.3859585 0.62230245 0.28806219 3.2475108 -1319.6125 0 658100 -1319.6125 -1319.6125 0.038564653 0.21046442 -0.22536315 0.13059269 -1319.6125 0 658200 -1319.6125 -1319.6125 0.24436694 0.1433075 0.41360864 0.17618469 -1319.6125 0 658300 -1319.6125 -1319.6125 0.37163291 -0.10235702 0.37270164 0.84455411 -1319.6125 0 658400 -1319.6125 -1319.6125 0.00080020924 0.00086026963 0.0052854698 -0.0037451118 -1319.6125 0 658421 -1319.6125 -1319.6125 0.00031034042 0.00035807959 0.00043285893 0.00014008274 -1319.6125 0 Loop time of 1.97274 on 1 procs for 866 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.59024256 -1319.61247668 -1319.61247668 Force two-norm initial, final = 6.62006 6.79963e-07 Force max component initial, final = 6.17002 4.38871e-07 Final line search alpha, max atom move = 1 4.38871e-07 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5015 | 1.5015 | 1.5015 | 0.0 | 76.11 Neigh | 0.21127 | 0.21127 | 0.21127 | 0.0 | 10.71 Comm | 0.077854 | 0.077854 | 0.077854 | 0.0 | 3.95 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.05 Other | | 0.1809 | | | 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: 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 = 142 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658421 -1320.1022 -1320.1022 -2478.7476 1200.1632 -1417.0261 -7219.38 -1320.1022 0 658500 -1320.1334 -1320.1334 158.47806 82.151922 451.69697 -58.41472 -1320.1334 0 658600 -1320.1338 -1320.1338 4.8487508 11.325789 2.4843682 0.73609557 -1320.1338 0 658700 -1320.1338 -1320.1338 1.2269322 6.8023011 0.83791504 -3.9594194 -1320.1338 0 658800 -1320.1338 -1320.1338 -4.0129784 -5.0155241 -1.7193359 -5.3040752 -1320.1338 0 658900 -1320.1338 -1320.1338 -0.0023795889 -1.6535813 0.9674231 0.67901947 -1320.1338 0 659000 -1320.1338 -1320.1338 -0.092091306 -0.16867228 -0.17802388 0.070422235 -1320.1338 0 659100 -1320.1338 -1320.1338 -0.00059092466 -0.0046309559 0.00013434949 0.0027238324 -1320.1338 0 659122 -1320.1338 -1320.1338 -0.0048871968 0.0024075843 -0.0097631081 -0.0073060667 -1320.1338 0 Loop time of 1.60579 on 1 procs for 701 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.1022172 -1320.13382156 -1320.13382156 Force two-norm initial, final = 7.86683 1.30415e-05 Force max component initial, final = 7.31941 9.89591e-06 Final line search alpha, max atom move = 1 9.89591e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1528 | 1.1528 | 1.1528 | 0.0 | 71.79 Neigh | 0.24258 | 0.24258 | 0.24258 | 0.0 | 15.11 Comm | 0.070338 | 0.070338 | 0.070338 | 0.0 | 4.38 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.05 Other | | 0.1391 | | | 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: 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 = 164 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 : 659122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659122 -1320.6763 -1320.6763 -2800.9541 1385.3897 -1717.8875 -8070.3645 -1320.6763 0 659200 -1320.7142 -1320.7142 37.221716 -22.649843 127.07075 7.2442378 -1320.7142 0 659300 -1320.7154 -1320.7154 7.2256591 3.6247973 11.982968 6.0692124 -1320.7154 0 659400 -1320.7154 -1320.7154 7.0237386 14.389271 2.8707748 3.8111698 -1320.7154 0 659500 -1320.7154 -1320.7154 -2.6197066 -1.5901323 -2.3672104 -3.9017771 -1320.7154 0 659600 -1320.7154 -1320.7154 0.0055481185 0.97277484 -1.0662339 0.11010343 -1320.7154 0 659700 -1320.7154 -1320.7154 -0.23576333 -0.53966319 -0.039301412 -0.12832539 -1320.7154 0 659800 -1320.7154 -1320.7154 -0.070050779 -0.018176461 -0.15537443 -0.036601445 -1320.7154 0 659900 -1320.7154 -1320.7154 -0.0068552987 -0.032979399 0.022920095 -0.010506592 -1320.7154 0 660000 -1320.7154 -1320.7154 -4.510914e-05 -0.00055567203 -0.00028958612 0.00070993073 -1320.7154 0 660048 -1320.7154 -1320.7154 -1.6508e-06 -6.911831e-06 -3.8745445e-06 5.8339755e-06 -1320.7154 0 Loop time of 1.71619 on 1 procs for 926 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 = -1320.67629691 -1320.71542794 -1320.71542794 Force two-norm initial, final = 8.8165 1.88438e-08 Force max component initial, final = 8.17975 7.00238e-09 Final line search alpha, max atom move = 1 7.00238e-09 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2403 | 1.2403 | 1.2403 | 0.0 | 72.27 Neigh | 0.19548 | 0.19548 | 0.19548 | 0.0 | 11.39 Comm | 0.10032 | 0.10032 | 0.10032 | 0.0 | 5.85 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0093849 | 0.0093849 | 0.0093849 | 0.0 | 0.55 Other | | 0.1704 | | | 9.93 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: 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 = 167 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 : 660048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660048 -1321.2672 -1321.2672 -2708.5232 1655.0745 -1862.5483 -7918.0959 -1321.2672 0 660100 -1321.305 -1321.305 -114.09623 -145.34499 -113.84715 -83.09654 -1321.305 0 660200 -1321.3066 -1321.3066 63.352576 192.76575 142.37071 -145.07874 -1321.3066 0 660300 -1321.3067 -1321.3067 -5.7381355 -17.539067 -6.1686314 6.4932921 -1321.3067 0 660400 -1321.3067 -1321.3067 -3.3692053 -3.8677605 -12.323664 6.0838089 -1321.3067 0 660500 -1321.3067 -1321.3067 0.29736426 3.2541636 -1.7788732 -0.58319763 -1321.3067 0 660600 -1321.3067 -1321.3067 0.55819699 0.68714283 1.9781079 -0.99065981 -1321.3067 0 660640 -1321.3067 -1321.3067 -0.040512596 -0.039323396 -0.042067326 -0.040147066 -1321.3067 0 Loop time of 1.61217 on 1 procs for 592 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 = -1321.26719638 -1321.3066591 -1321.3066591 Force two-norm initial, final = 8.75656 9.0753e-05 Force max component initial, final = 8.02276 4.2614e-05 Final line search alpha, max atom move = 1 4.2614e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0448 | 1.0448 | 1.0448 | 0.0 | 64.81 Neigh | 0.37986 | 0.37986 | 0.37986 | 0.0 | 23.56 Comm | 0.063176 | 0.063176 | 0.063176 | 0.0 | 3.92 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.04 Other | | 0.1235 | | | 7.66 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: 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 = 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 : 660640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660640 -1321.7955 -1321.7955 -2420.136 1781.7647 -1997.3324 -7044.8402 -1321.7955 0 660700 -1321.826 -1321.826 40.643861 205.79142 74.734929 -158.59477 -1321.826 0 660800 -1321.8264 -1321.8264 13.908418 33.256925 21.031562 -12.563233 -1321.8264 0 660900 -1321.8264 -1321.8264 5.8171707 10.833149 1.924733 4.69363 -1321.8264 0 661000 -1321.8264 -1321.8264 -0.20288721 -0.26802945 0.057961954 -0.39859412 -1321.8264 0 661100 -1321.8264 -1321.8264 0.2424829 0.022572521 0.16540643 0.53946974 -1321.8264 0 661153 -1321.8264 -1321.8264 0.0016845653 -0.0077553906 0.0078464083 0.0049626783 -1321.8264 0 Loop time of 1.08438 on 1 procs for 513 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.79551434 -1321.82644158 -1321.82644158 Force two-norm initial, final = 7.93281 2.82269e-05 Force max component initial, final = 7.13573 7.94642e-06 Final line search alpha, max atom move = 1 7.94642e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70825 | 0.70825 | 0.70825 | 0.0 | 65.31 Neigh | 0.2062 | 0.2062 | 0.2062 | 0.0 | 19.02 Comm | 0.039304 | 0.039304 | 0.039304 | 0.0 | 3.62 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.05 Other | | 0.1299 | | | 11.98 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: 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 = 175 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 : 661153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661153 -1322.1518 -1322.1518 -1565.1067 1885.4043 -1975.2349 -4605.4894 -1322.1518 0 661200 -1322.1648 -1322.1648 -224.88967 348.11026 -548.48712 -474.29216 -1322.1648 0 661300 -1322.1654 -1322.1654 -4.4112617 2.0387729 -8.8379944 -6.4345638 -1322.1654 0 661400 -1322.1654 -1322.1654 4.9401536 17.794511 -0.14029691 -2.833753 -1322.1654 0 661500 -1322.1654 -1322.1654 -0.99642716 -1.1540842 -0.62048353 -1.2147137 -1322.1654 0 661600 -1322.1654 -1322.1654 -0.18171371 -0.36919202 -0.047840379 -0.12810873 -1322.1654 0 661700 -1322.1654 -1322.1654 -0.17996058 -0.48828562 0.21410789 -0.26570402 -1322.1654 0 661800 -1322.1654 -1322.1654 -0.18752362 -0.32029628 -0.1835794 -0.058695183 -1322.1654 0 661900 -1322.1654 -1322.1654 0.21758839 0.33964895 0.52948369 -0.21636748 -1322.1654 0 661958 -1322.1654 -1322.1654 0.031664034 -0.044695535 0.14057714 -0.00088950315 -1322.1654 0 Loop time of 1.41463 on 1 procs for 805 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.15178395 -1322.16539951 -1322.16539951 Force two-norm initial, final = 5.61051 0.000154178 Force max component initial, final = 4.66364 0.000142348 Final line search alpha, max atom move = 1 0.000142348 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0619 | 1.0619 | 1.0619 | 0.0 | 75.06 Neigh | 0.13196 | 0.13196 | 0.13196 | 0.0 | 9.33 Comm | 0.050597 | 0.050597 | 0.050597 | 0.0 | 3.58 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.07 Other | | 0.1691 | | | 11.95 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: 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 = 117 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 : 661958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661958 -1322.212 -1322.212 -193.18998 1906.3351 -1745.132 -740.7731 -1322.212 0 662000 -1322.2126 -1322.2126 -1.8801718 24.720881 -25.409834 -4.9515629 -1322.2126 0 662100 -1322.2126 -1322.2126 -3.6279098 -3.5498919 -9.8846243 2.5507869 -1322.2126 0 662200 -1322.2126 -1322.2126 1.0101994 2.0866975 -0.39198412 1.3358848 -1322.2126 0 662300 -1322.2126 -1322.2126 -0.45888335 0.16501996 -0.2169736 -1.3246964 -1322.2126 0 662400 -1322.2126 -1322.2126 0.033345605 0.40078296 -0.22323026 -0.077515886 -1322.2126 0 662500 -1322.2126 -1322.2126 5.1094112e-06 -0.00038951431 0.00061984546 -0.00021500292 -1322.2126 0 662600 -1322.2126 -1322.2126 1.5955639e-07 -1.1926013e-05 6.9814192e-06 5.423263e-06 -1322.2126 0 662700 -1322.2126 -1322.2126 -1.0620751e-07 -1.5756863e-06 1.8426848e-06 -5.8562102e-07 -1322.2126 0 662748 -1322.2126 -1322.2126 -3.3474265e-08 -3.2942797e-08 -4.4822514e-08 -2.2657484e-08 -1322.2126 0 Loop time of 1.33754 on 1 procs for 790 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.21204528 -1322.21264939 -1322.21264939 Force two-norm initial, final = 2.73211 7.13122e-11 Force max component initial, final = 1.93008 4.53859e-11 Final line search alpha, max atom move = 1 4.53859e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0716 | 1.0716 | 1.0716 | 0.0 | 80.12 Neigh | 0.068942 | 0.068942 | 0.068942 | 0.0 | 5.15 Comm | 0.046788 | 0.046788 | 0.046788 | 0.0 | 3.50 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.07 Other | | 0.1491 | | | 11.15 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: 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 = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662748 -1321.9002 -1321.9002 1539.4346 1727.4405 -1328.2269 4219.0901 -1321.9002 0 662800 -1321.9102 -1321.9102 -118.7238 -352.41707 -168.6245 164.87018 -1321.9102 0 662900 -1321.9105 -1321.9105 -9.4604156 -20.397605 -12.100839 4.1171965 -1321.9105 0 663000 -1321.9105 -1321.9105 -5.4777883 4.7321141 -15.825177 -5.3403016 -1321.9105 0 663100 -1321.9105 -1321.9105 0.72847449 0.34153872 1.5385724 0.30531238 -1321.9105 0 663200 -1321.9105 -1321.9105 0.013556116 0.030592777 -0.0057839903 0.015859561 -1321.9105 0 663300 -1321.9105 -1321.9105 0.0071250965 0.010348674 0.0053158844 0.0057107307 -1321.9105 0 663384 -1321.9105 -1321.9105 0.0069004792 0.00019869616 0.011308994 0.0091937474 -1321.9105 0 Loop time of 1.27997 on 1 procs for 636 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 = -1321.90017914 -1321.91051661 -1321.91051661 Force two-norm initial, final = 4.98786 1.49188e-05 Force max component initial, final = 4.27156 1.14525e-05 Final line search alpha, max atom move = 1 1.14525e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9278 | 0.9278 | 0.9278 | 0.0 | 72.49 Neigh | 0.19212 | 0.19212 | 0.19212 | 0.0 | 15.01 Comm | 0.044427 | 0.044427 | 0.044427 | 0.0 | 3.47 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.06 Other | | 0.1147 | | | 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: 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 = 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 : 663384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663384 -1321.2477 -1321.2477 3242.71 1371.751 -843.77916 9200.1583 -1321.2477 0 663400 -1321.2862 -1321.2862 -991.05462 -253.94891 -1235.2524 -1483.9626 -1321.2862 0 663500 -1321.2933 -1321.2933 -26.876232 26.413003 35.91544 -142.95714 -1321.2933 0 663600 -1321.2935 -1321.2935 17.378001 3.3974906 53.576779 -4.8402653 -1321.2935 0 663700 -1321.2935 -1321.2935 -5.3066117 1.1292328 -8.696615 -8.352453 -1321.2935 0 663800 -1321.2935 -1321.2935 0.090529674 0.21681618 -0.16649604 0.22126888 -1321.2935 0 663900 -1321.2935 -1321.2935 0.065359646 0.023964079 -0.67014513 0.84225999 -1321.2935 0 663978 -1321.2935 -1321.2935 -0.058131408 -0.020263088 0.17209465 -0.32622579 -1321.2935 0 Loop time of 1.36847 on 1 procs for 594 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.24772767 -1321.29352367 -1321.29352367 Force two-norm initial, final = 9.88545 0.000381103 Force max component initial, final = 9.31599 0.000330308 Final line search alpha, max atom move = 1 0.000330308 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9368 | 0.9368 | 0.9368 | 0.0 | 68.46 Neigh | 0.29175 | 0.29175 | 0.29175 | 0.0 | 21.32 Comm | 0.045805 | 0.045805 | 0.045805 | 0.0 | 3.35 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.05 Other | | 0.09328 | | | 6.82 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: 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 = 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 : 663978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663978 -1320.3807 -1320.3807 4503.9275 839.20405 -347.21349 13019.792 -1320.3807 0 664000 -1320.4575 -1320.4575 243.66106 718.71621 264.04251 -251.77555 -1320.4575 0 664100 -1320.4667 -1320.4667 -10.828096 9.8321138 -11.83033 -30.486071 -1320.4667 0 664200 -1320.467 -1320.467 -7.7453658 -14.288327 -9.0041041 0.056333536 -1320.467 0 664300 -1320.467 -1320.467 1.0906576 -0.13108614 2.8427248 0.56033425 -1320.467 0 664400 -1320.467 -1320.467 -0.1539722 -4.4598687 7.2755618 -3.2776097 -1320.467 0 664500 -1320.467 -1320.467 -0.0065558222 0.026731759 2.0135456 -2.0599448 -1320.467 0 664598 -1320.467 -1320.467 0.030399392 -0.16147143 0.81074274 -0.55807313 -1320.467 0 Loop time of 1.28578 on 1 procs for 620 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.38066341 -1320.46701373 -1320.46701373 Force two-norm initial, final = 13.8162 0.00108525 Force max component initial, final = 13.1879 0.000821571 Final line search alpha, max atom move = 1 0.000821571 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86908 | 0.86908 | 0.86908 | 0.0 | 67.59 Neigh | 0.25222 | 0.25222 | 0.25222 | 0.0 | 19.62 Comm | 0.047772 | 0.047772 | 0.047772 | 0.0 | 3.72 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.05 Other | | 0.1159 | | | 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: 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 = 233 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 : 664598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664598 -1319.4404 -1319.4404 5015.0726 195.95783 -13.132132 14862.392 -1319.4404 0 664600 -1319.4481 -1319.4481 443.26892 1934.7525 2071.8707 -2676.8165 -1319.4481 0 664700 -1319.5496 -1319.5496 76.73329 73.332787 80.871308 75.995775 -1319.5496 0 664800 -1319.5503 -1319.5503 -26.451681 61.68385 -105.80754 -35.23135 -1319.5503 0 664900 -1319.5503 -1319.5503 -0.46813246 5.1645714 -0.42891902 -6.1400497 -1319.5503 0 665000 -1319.5503 -1319.5503 -4.6091674 -7.9338128 -3.3365239 -2.5571655 -1319.5503 0 665100 -1319.5503 -1319.5503 -0.13227321 0.050506296 0.075169836 -0.52249576 -1319.5503 0 665200 -1319.5503 -1319.5503 0.032635753 -0.23950067 0.076609687 0.26079825 -1319.5503 0 665294 -1319.5503 -1319.5503 -0.048282084 -0.098267425 0.035799086 -0.082377913 -1319.5503 0 Loop time of 1.8997 on 1 procs for 696 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.44042095 -1319.55033342 -1319.55033342 Force two-norm initial, final = 15.7405 0.000166223 Force max component initial, final = 15.061 9.96443e-05 Final line search alpha, max atom move = 1 9.96443e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1693 | 1.1693 | 1.1693 | 0.0 | 61.55 Neigh | 0.5006 | 0.5006 | 0.5006 | 0.0 | 26.35 Comm | 0.087225 | 0.087225 | 0.087225 | 0.0 | 4.59 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.05 Other | | 0.1415 | | | 7.45 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: 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 = 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 : 665294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665294 -1318.5244 -1318.5244 5100.1432 -199.1207 176.4327 15323.118 -1318.5244 0 665300 -1318.6007 -1318.6007 -504.05676 -249.08112 248.24386 -1511.333 -1318.6007 0 665400 -1318.6372 -1318.6372 -67.557198 -88.323294 -9.9994115 -104.34889 -1318.6372 0 665500 -1318.6377 -1318.6377 -58.280407 -50.15302 -106.39601 -18.292195 -1318.6377 0 665600 -1318.6378 -1318.6378 -4.9068639 -2.418114 -6.8317762 -5.4707015 -1318.6378 0 665700 -1318.6378 -1318.6378 4.8917281 19.994997 11.849711 -17.169524 -1318.6378 0 665800 -1318.6378 -1318.6378 0.15625138 0.36085088 -0.23693088 0.34483413 -1318.6378 0 665900 -1318.6378 -1318.6378 0.53773899 0.3101358 -0.12655302 1.4296342 -1318.6378 0 666000 -1318.6378 -1318.6378 0.012739066 -0.0014636177 0.0024961227 0.037184693 -1318.6378 0 666100 -1318.6378 -1318.6378 0.092736894 0.048910131 0.075309849 0.1539907 -1318.6378 0 666200 -1318.6378 -1318.6378 0.029758414 0.016514657 0.047432793 0.025327792 -1318.6378 0 666300 -1318.6378 -1318.6378 0.0041622554 -8.7546955e-05 0.014007923 -0.0014336093 -1318.6378 0 666400 -1318.6378 -1318.6378 -0.0095040729 -0.017492678 -0.014666037 0.0036464962 -1318.6378 0 666500 -1318.6378 -1318.6378 -1.1023567e-06 -2.5691276e-06 -3.3202202e-06 2.5822778e-06 -1318.6378 0 666600 -1318.6378 -1318.6378 -8.6159434e-07 -5.3421916e-07 -1.2255027e-06 -8.2506115e-07 -1318.6378 0 666642 -1318.6378 -1318.6378 1.1798388e-07 5.7779726e-07 6.5061173e-08 -2.8890679e-07 -1318.6378 0 Loop time of 2.44682 on 1 procs for 1348 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.52441341 -1318.63776311 -1318.63776311 Force two-norm initial, final = 16.2142 6.67109e-10 Force max component initial, final = 15.5359 5.86204e-10 Final line search alpha, max atom move = 1 5.86204e-10 Iterations, force evaluations = 1348 2696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8742 | 1.8742 | 1.8742 | 0.0 | 76.60 Neigh | 0.23641 | 0.23641 | 0.23641 | 0.0 | 9.66 Comm | 0.091309 | 0.091309 | 0.091309 | 0.0 | 3.73 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.02 Modify | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.06 Other | | 0.2429 | | | 9.93 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: 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 = 225 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 : 666642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666642 -1317.6839 -1317.6839 4807.8374 -511.78769 298.97033 14636.33 -1317.6839 0 666700 -1317.7813 -1317.7813 -47.972668 19.200002 -22.902612 -140.21539 -1317.7813 0 666800 -1317.786 -1317.786 19.694896 60.783084 23.715318 -25.413716 -1317.786 0 666900 -1317.7862 -1317.7862 -6.0880635 5.5375936 75.748646 -99.55043 -1317.7862 0 667000 -1317.7862 -1317.7862 8.2462675 18.093026 6.7562899 -0.11051347 -1317.7862 0 667100 -1317.7862 -1317.7862 -0.17909793 0.10837339 -0.51581244 -0.12985473 -1317.7862 0 667200 -1317.7862 -1317.7862 -0.32560195 0.19237246 -0.32149922 -0.84767908 -1317.7862 0 667300 -1317.7862 -1317.7862 -0.0029970543 -0.00020474105 -0.011310954 0.0025245323 -1317.7862 0 667400 -1317.7862 -1317.7862 -0.00010504727 -9.400162e-05 -0.00010254011 -0.00011860009 -1317.7862 0 667411 -1317.7862 -1317.7862 7.8485886e-05 6.4181411e-05 4.5201746e-05 0.0001260745 -1317.7862 0 Loop time of 1.58163 on 1 procs for 769 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.68394108 -1317.78616655 -1317.78616655 Force two-norm initial, final = 15.4864 1.85172e-07 Force max component initial, final = 14.8476 1.27889e-07 Final line search alpha, max atom move = 1 1.27889e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1837 | 1.1837 | 1.1837 | 0.0 | 74.84 Neigh | 0.1917 | 0.1917 | 0.1917 | 0.0 | 12.12 Comm | 0.058987 | 0.058987 | 0.058987 | 0.0 | 3.73 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.06 Other | | 0.1461 | | | 9.24 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: 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 = 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 : 667411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667411 -1317.5445 -1317.5445 1259.2077 299.0397 -392.09426 3870.6776 -1317.5445 0 667500 -1317.552 -1317.552 -22.532896 71.047884 28.488792 -167.13536 -1317.552 0 667600 -1317.5521 -1317.5521 -2.5369828 2.3058265 -0.72016923 -9.1966057 -1317.5521 0 667700 -1317.5521 -1317.5521 -0.65091392 0.79942154 -1.7230814 -1.0290819 -1317.5521 0 667800 -1317.5521 -1317.5521 0.54973854 0.33167474 -0.74256409 2.060105 -1317.5521 0 667900 -1317.5521 -1317.5521 -0.22183706 0.040260096 -0.36812846 -0.33764283 -1317.5521 0 668000 -1317.5521 -1317.5521 0.0062375842 -0.018006817 0.0062660398 0.030453529 -1317.5521 0 668023 -1317.5521 -1317.5521 -0.0030878146 -0.0056952369 -0.0011487509 -0.0024194561 -1317.5521 0 Loop time of 1.13668 on 1 procs for 612 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.54449492 -1317.55210961 -1317.55210961 Force two-norm initial, final = 4.11612 9.64266e-06 Force max component initial, final = 3.92862 5.78133e-06 Final line search alpha, max atom move = 1 5.78133e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83942 | 0.83942 | 0.83942 | 0.0 | 73.85 Neigh | 0.167 | 0.167 | 0.167 | 0.0 | 14.69 Comm | 0.039427 | 0.039427 | 0.039427 | 0.0 | 3.47 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.06 Other | | 0.09004 | | | 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: 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 = 141 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668023 -1316.7064 -1316.7064 4398.732 -577.28459 205.07895 13568.402 -1316.7064 0 668100 -1316.7911 -1316.7911 -87.886067 -89.136495 -86.972141 -87.549567 -1316.7911 0 668200 -1316.7921 -1316.7921 53.714196 -30.381084 188.98904 2.5346265 -1316.7921 0 668300 -1316.7922 -1316.7922 -5.1639269 -3.8120455 -12.547672 0.86793687 -1316.7922 0 668400 -1316.7922 -1316.7922 1.1286993 3.1313548 0.92309188 -0.66834871 -1316.7922 0 668500 -1316.7922 -1316.7922 0.71880586 1.0919115 2.2839798 -1.2194737 -1316.7922 0 668600 -1316.7922 -1316.7922 0.19741269 -0.14249782 0.76349559 -0.028759705 -1316.7922 0 668700 -1316.7922 -1316.7922 -1.2084011 -1.5857602 -2.0036996 -0.035743569 -1316.7922 0 668800 -1316.7922 -1316.7922 0.19163722 0.10301228 -0.06594314 0.53784253 -1316.7922 0 668900 -1316.7922 -1316.7922 0.014739746 -0.33535361 0.13559841 0.24397445 -1316.7922 0 668999 -1316.7922 -1316.7922 -0.00041476342 -0.087585882 0.01102483 0.075316761 -1316.7922 0 Loop time of 1.99654 on 1 procs for 976 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 = -1316.70638144 -1316.79217889 -1316.79217889 Force two-norm initial, final = 14.3375 0.000160527 Force max component initial, final = 13.7736 8.89621e-05 Final line search alpha, max atom move = 1 8.89621e-05 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4858 | 1.4858 | 1.4858 | 0.0 | 74.42 Neigh | 0.26568 | 0.26568 | 0.26568 | 0.0 | 13.31 Comm | 0.069201 | 0.069201 | 0.069201 | 0.0 | 3.47 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.06 Other | | 0.1744 | | | 8.74 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: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 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 : 668999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668999 -1316.0779 -1316.0779 3700.7895 -752.90078 242.97723 11612.292 -1316.0779 0 669000 -1316.0816 -1316.0816 -2460.4457 -2935.4835 -2616.7839 -1829.0696 -1316.0816 0 669100 -1316.1415 -1316.1415 -25.727189 -70.685562 -17.708185 11.212181 -1316.1415 0 669200 -1316.142 -1316.142 -3.970099 -46.516842 12.110131 22.496414 -1316.142 0 669300 -1316.142 -1316.142 -0.086879724 -6.0513891 4.6263209 1.1644291 -1316.142 0 669400 -1316.142 -1316.142 2.148314 4.9714272 0.27398844 1.1995265 -1316.142 0 669500 -1316.142 -1316.142 -0.0067589872 -0.35164783 0.12679029 0.20458058 -1316.142 0 669600 -1316.142 -1316.142 -0.14355171 -0.267597 -0.15691048 -0.0061476391 -1316.142 0 669700 -1316.142 -1316.142 -0.027307971 -0.0055407231 -0.054887327 -0.021495862 -1316.142 0 669800 -1316.142 -1316.142 -1.423687e-06 2.8392213e-06 -4.6901672e-07 -6.6412655e-06 -1316.142 0 669900 -1316.142 -1316.142 -6.4311549e-08 -1.3636024e-07 -5.4898516e-08 -1.6758924e-09 -1316.142 0 669968 -1316.142 -1316.142 1.8166836e-08 5.9989281e-08 -2.0570808e-08 1.5082035e-08 -1316.142 0 Loop time of 2.38706 on 1 procs for 969 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 = -1316.0778879 -1316.14202187 -1316.14202187 Force two-norm initial, final = 12.2901 1.00553e-10 Force max component initial, final = 11.7939 6.09581e-11 Final line search alpha, max atom move = 1 6.09581e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7397 | 1.7397 | 1.7397 | 0.0 | 72.88 Neigh | 0.27127 | 0.27127 | 0.27127 | 0.0 | 11.36 Comm | 0.12613 | 0.12613 | 0.12613 | 0.0 | 5.28 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.0011885 | 0.0011885 | 0.0011885 | 0.0 | 0.05 Other | | 0.2484 | | | 10.41 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: 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 = 190 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 : 669968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669968 -1315.556 -1315.556 3081.3622 -710.13777 208.15754 9746.0669 -1315.556 0 670000 -1315.5989 -1315.5989 -223.64733 -431.59915 344.12089 -583.46372 -1315.5989 0 670100 -1315.6015 -1315.6015 -26.667061 -61.08678 -40.5522 21.637796 -1315.6015 0 670200 -1315.6015 -1315.6015 16.940839 30.784856 2.8436303 17.194032 -1315.6015 0 670300 -1315.6015 -1315.6015 2.6153008 11.731967 -8.7130878 4.8270233 -1315.6015 0 670400 -1315.6015 -1315.6015 0.24886032 0.27351439 -0.3414444 0.81451096 -1315.6015 0 670500 -1315.6015 -1315.6015 0.21664501 0.22029267 0.21813304 0.21150931 -1315.6015 0 670600 -1315.6015 -1315.6015 0.0034576999 -0.025658215 0.0045137553 0.031517559 -1315.6015 0 670700 -1315.6015 -1315.6015 -0.0022376263 -0.0061798885 0.0026496005 -0.0031825909 -1315.6015 0 670800 -1315.6015 -1315.6015 1.7461223e-06 -2.2667508e-06 6.7623007e-06 7.4281703e-07 -1315.6015 0 670847 -1315.6015 -1315.6015 -9.504436e-08 -2.8013183e-07 1.7766388e-08 -2.2767634e-08 -1315.6015 0 Loop time of 1.96406 on 1 procs for 879 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.5559842 -1315.60148785 -1315.60148785 Force two-norm initial, final = 10.3156 4.8794e-10 Force max component initial, final = 9.90288 2.84759e-10 Final line search alpha, max atom move = 1 2.84759e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4481 | 1.4481 | 1.4481 | 0.0 | 73.73 Neigh | 0.2622 | 0.2622 | 0.2622 | 0.0 | 13.35 Comm | 0.06577 | 0.06577 | 0.06577 | 0.0 | 3.35 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.06 Other | | 0.1867 | | | 9.50 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: 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 = 186 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 : 670847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670847 -1315.1376 -1315.1376 2412.2478 -701.93533 143.73558 7794.9431 -1315.1376 0 670900 -1315.1661 -1315.1661 455.73438 1069.1228 -343.94003 642.02041 -1315.1661 0 671000 -1315.1673 -1315.1673 5.798247 41.667023 -18.644313 -5.6279698 -1315.1673 0 671100 -1315.1673 -1315.1673 -1.7965442 -2.1695336 -1.2894938 -1.9306052 -1315.1673 0 671200 -1315.1673 -1315.1673 4.1878685 -6.3809707 10.122057 8.8225196 -1315.1673 0 671300 -1315.1673 -1315.1673 0.49213766 0.6101433 -0.25054702 1.1168167 -1315.1673 0 671400 -1315.1673 -1315.1673 -0.041274743 -0.16725356 0.048349813 -0.004920482 -1315.1673 0 671481 -1315.1673 -1315.1673 0.00063458961 0.0018301039 -0.0010168123 0.0010904772 -1315.1673 0 Loop time of 1.32244 on 1 procs for 634 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 = -1315.13756787 -1315.16728116 -1315.16728116 Force two-norm initial, final = 8.26211 5.3476e-06 Force max component initial, final = 7.92338 1.86089e-06 Final line search alpha, max atom move = 1 1.86089e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93371 | 0.93371 | 0.93371 | 0.0 | 70.60 Neigh | 0.20555 | 0.20555 | 0.20555 | 0.0 | 15.54 Comm | 0.053259 | 0.053259 | 0.053259 | 0.0 | 4.03 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.07 Other | | 0.1288 | | | 9.74 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: 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 = 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 : 671481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671481 -1314.8183 -1314.8183 1861.8399 -540.00166 134.41603 5991.1053 -1314.8183 0 671500 -1314.8336 -1314.8336 451.40585 550.49751 595.92339 207.79665 -1314.8336 0 671600 -1314.8358 -1314.8358 17.987871 -164.20659 83.832357 134.33785 -1314.8358 0 671700 -1314.8359 -1314.8359 -9.5144689 6.7580209 -21.277114 -14.024313 -1314.8359 0 671800 -1314.8359 -1314.8359 -4.7704965 -13.208544 -2.3287186 1.2257734 -1314.8359 0 671900 -1314.8359 -1314.8359 -0.49186426 -0.18161284 -0.62971013 -0.66426981 -1314.8359 0 672000 -1314.8359 -1314.8359 -0.011002142 0.11298798 -0.085990464 -0.060003941 -1314.8359 0 672100 -1314.8359 -1314.8359 -0.011751526 0.2994383 -0.19039956 -0.14429331 -1314.8359 0 672200 -1314.8359 -1314.8359 0.012190383 0.015723601 0.016781642 0.0040659068 -1314.8359 0 672300 -1314.8359 -1314.8359 0.0011281525 -0.0013452426 0.0040041327 0.00072556726 -1314.8359 0 672360 -1314.8359 -1314.8359 -4.5726162e-06 -3.9411532e-06 9.1188066e-06 -1.8895502e-05 -1314.8359 0 Loop time of 2.04455 on 1 procs for 879 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.81825785 -1314.83592402 -1314.83592402 Force two-norm initial, final = 6.34706 3.67017e-08 Force max component initial, final = 6.0917 1.92128e-08 Final line search alpha, max atom move = 1 1.92128e-08 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4809 | 1.4809 | 1.4809 | 0.0 | 72.43 Neigh | 0.26497 | 0.26497 | 0.26497 | 0.0 | 12.96 Comm | 0.071921 | 0.071921 | 0.071921 | 0.0 | 3.52 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.06 Other | | 0.2253 | | | 11.02 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: 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 = 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 : 672360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672360 -1314.5943 -1314.5943 1305.9252 -408.56873 121.02832 4205.3159 -1314.5943 0 672400 -1314.6027 -1314.6027 -78.920424 -130.94511 -95.318697 -10.497468 -1314.6027 0 672500 -1314.6031 -1314.6031 21.120424 90.569183 -23.455764 -3.7521455 -1314.6031 0 672600 -1314.6031 -1314.6031 4.4432423 8.6561892 -2.6621604 7.3356982 -1314.6031 0 672700 -1314.6031 -1314.6031 1.4486395 3.3604329 1.4511367 -0.46565111 -1314.6031 0 672800 -1314.6031 -1314.6031 -1.0275363 -0.054166981 -1.7412405 -1.2872013 -1314.6031 0 672900 -1314.6031 -1314.6031 -0.012235793 -0.016712005 -0.055775688 0.035780315 -1314.6031 0 673000 -1314.6031 -1314.6031 0.020563166 -0.0068312477 0.047273739 0.021247006 -1314.6031 0 673100 -1314.6031 -1314.6031 0.00023543619 0.0017996709 0.00086945366 -0.001962816 -1314.6031 0 673200 -1314.6031 -1314.6031 1.4780492e-06 -2.5115048e-05 -6.6181459e-07 3.021101e-05 -1314.6031 0 673300 -1314.6031 -1314.6031 -3.2496284e-08 -6.7615449e-08 4.1675013e-08 -7.1548416e-08 -1314.6031 0 673304 -1314.6031 -1314.6031 -1.5931527e-08 -4.0978256e-08 2.5708716e-08 -3.2525042e-08 -1314.6031 0 Loop time of 2.99152 on 1 procs for 944 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.59433214 -1314.60314797 -1314.60314797 Force two-norm initial, final = 4.4572 1.07104e-10 Force max component initial, final = 4.27697 4.16844e-11 Final line search alpha, max atom move = 1 4.16844e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.36 | 2.36 | 2.36 | 0.0 | 78.89 Neigh | 0.22828 | 0.22828 | 0.22828 | 0.0 | 7.63 Comm | 0.09853 | 0.09853 | 0.09853 | 0.0 | 3.29 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.017388 | 0.017388 | 0.017388 | 0.0 | 0.58 Other | | 0.287 | | | 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: 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 = 154 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 : 673304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673304 -1314.4623 -1314.4623 764.36451 -232.0633 58.711789 2466.445 -1314.4623 0 673400 -1314.4654 -1314.4654 -69.34286 42.173031 -131.23192 -118.96969 -1314.4654 0 673500 -1314.4654 -1314.4654 0.16039515 1.5577183 -0.69328849 -0.38324439 -1314.4654 0 673600 -1314.4654 -1314.4654 -1.5104454 -1.0990272 -2.2751808 -1.1571284 -1314.4654 0 673700 -1314.4654 -1314.4654 -0.020714994 0.063036241 -0.07752361 -0.047657613 -1314.4654 0 673800 -1314.4654 -1314.4654 -0.014646815 -0.032125923 -0.013525349 0.0017108279 -1314.4654 0 673900 -1314.4654 -1314.4654 -0.065379532 -0.085755792 -0.057027147 -0.053355658 -1314.4654 0 673988 -1314.4654 -1314.4654 -0.01643488 -0.060427901 0.0071745735 0.0039486879 -1314.4654 0 Loop time of 1.74826 on 1 procs for 684 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.46234306 -1314.46542367 -1314.46542367 Force two-norm initial, final = 2.6128 6.50239e-05 Force max component initial, final = 2.50891 6.14751e-05 Final line search alpha, max atom move = 1 6.14751e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4044 | 1.4044 | 1.4044 | 0.0 | 80.33 Neigh | 0.11479 | 0.11479 | 0.11479 | 0.0 | 6.57 Comm | 0.077895 | 0.077895 | 0.077895 | 0.0 | 4.46 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.05 Other | | 0.1501 | | | 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: 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 = 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 : 673988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673988 -1314.4215 -1314.4215 262.11728 -28.309466 19.369811 795.2915 -1314.4215 0 674000 -1314.4218 -1314.4218 18.39924 10.480545 22.428554 22.288621 -1314.4218 0 674100 -1314.4218 -1314.4218 4.5967631 6.9283642 29.69998 -22.838055 -1314.4218 0 674200 -1314.4218 -1314.4218 -0.084361154 -0.63372072 -0.063366928 0.44400418 -1314.4218 0 674300 -1314.4218 -1314.4218 -0.00077884121 0.01638871 -0.25487368 0.23614844 -1314.4218 0 674400 -1314.4218 -1314.4218 0.0024649042 -0.071447028 0.045042176 0.033799564 -1314.4218 0 674500 -1314.4218 -1314.4218 0.0010199106 0.0030557818 -0.006865011 0.006868961 -1314.4218 0 674591 -1314.4218 -1314.4218 5.2252644e-05 0.00036716706 -0.00080729139 0.00059688226 -1314.4218 0 Loop time of 1.39932 on 1 procs for 603 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 = -1314.42151055 -1314.42183148 -1314.42183148 Force two-norm initial, final = 0.838776 1.16369e-06 Force max component initial, final = 0.809067 8.21302e-07 Final line search alpha, max atom move = 1 8.21302e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0569 | 1.0569 | 1.0569 | 0.0 | 75.53 Neigh | 0.1477 | 0.1477 | 0.1477 | 0.0 | 10.56 Comm | 0.04765 | 0.04765 | 0.04765 | 0.0 | 3.41 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.06 Other | | 0.146 | | | 10.44 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: 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 = 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 : 674591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674591 -1314.4709 -1314.4709 -244.65007 115.02201 -6.9743468 -841.99786 -1314.4709 0 674600 -1314.4712 -1314.4712 149.16615 61.087536 203.8074 182.60351 -1314.4712 0 674700 -1314.4713 -1314.4713 -4.0766465 -3.7396723 0.5788589 -9.069126 -1314.4713 0 674800 -1314.4713 -1314.4713 2.7679535 -0.44456848 6.1880238 2.5604052 -1314.4713 0 674900 -1314.4713 -1314.4713 0.077027524 0.19474566 0.052050659 -0.015713748 -1314.4713 0 675000 -1314.4713 -1314.4713 0.0032844541 0.0021497873 -0.012417209 0.020120784 -1314.4713 0 675037 -1314.4713 -1314.4713 0.00521558 0.019582738 0.0050129236 -0.0089489211 -1314.4713 0 Loop time of 0.988955 on 1 procs for 446 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.47089756 -1314.47127418 -1314.47127418 Force two-norm initial, final = 0.896327 4.6416e-05 Force max component initial, final = 0.856613 1.99219e-05 Final line search alpha, max atom move = 1 1.99219e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77029 | 0.77029 | 0.77029 | 0.0 | 77.89 Neigh | 0.078759 | 0.078759 | 0.078759 | 0.0 | 7.96 Comm | 0.03314 | 0.03314 | 0.03314 | 0.0 | 3.35 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.06 Other | | 0.106 | | | 10.72 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: 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 = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675037 -1314.6107 -1314.6107 -760.47729 225.04205 -55.889463 -2450.5845 -1314.6107 0 675100 -1314.6138 -1314.6138 -147.28906 -241.97676 -73.270032 -126.62039 -1314.6138 0 675200 -1314.6139 -1314.6139 -16.294563 -28.859191 -28.624777 8.600279 -1314.6139 0 675300 -1314.614 -1314.614 -5.4541132 -3.1777544 -2.2898507 -10.894734 -1314.614 0 675400 -1314.614 -1314.614 0.92691477 -3.2813588 6.7594804 -0.69737731 -1314.614 0 675500 -1314.614 -1314.614 0.074897743 0.37610472 -0.017027574 -0.13438392 -1314.614 0 675598 -1314.614 -1314.614 -0.00032201381 0.0086079308 0.029123044 -0.038697016 -1314.614 0 Loop time of 1.88036 on 1 procs for 561 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.61074267 -1314.61395159 -1314.61395159 Force two-norm initial, final = 2.59521 5.2293e-05 Force max component initial, final = 2.49303 3.93672e-05 Final line search alpha, max atom move = 1 3.93672e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3053 | 1.3053 | 1.3053 | 0.0 | 69.42 Neigh | 0.21924 | 0.21924 | 0.21924 | 0.0 | 11.66 Comm | 0.098307 | 0.098307 | 0.098307 | 0.0 | 5.23 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.04 Other | | 0.2566 | | | 13.65 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: 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 = 168 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675598 -1314.8432 -1314.8432 -1227.8175 406.39024 -93.421597 -3996.421 -1314.8432 0 675600 -1314.8438 -1314.8438 -623.39804 -926.69555 -865.13162 -78.366954 -1314.8438 0 675700 -1314.8519 -1314.8519 9.6991108 39.110963 7.518628 -17.532258 -1314.8519 0 675800 -1314.8519 -1314.8519 -18.525592 -30.532872 -5.9978616 -19.046041 -1314.8519 0 675900 -1314.8519 -1314.8519 -2.9704805 1.900034 -3.0115284 -7.799947 -1314.8519 0 676000 -1314.8519 -1314.8519 -0.19668245 -0.32566383 0.18991369 -0.45429722 -1314.8519 0 676100 -1314.8519 -1314.8519 -0.07754064 0.065624324 -0.2873396 -0.010906643 -1314.8519 0 676200 -1314.8519 -1314.8519 -0.069804278 0.19334825 -0.016431476 -0.38632961 -1314.8519 0 676299 -1314.8519 -1314.8519 0.020779055 0.024248569 0.0083358414 0.029752754 -1314.8519 0 Loop time of 1.73573 on 1 procs for 701 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 = -1314.84320803 -1314.85194724 -1314.85194724 Force two-norm initial, final = 4.23727 5.2389e-05 Force max component initial, final = 4.06521 3.02648e-05 Final line search alpha, max atom move = 1 3.02648e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2829 | 1.2829 | 1.2829 | 0.0 | 73.91 Neigh | 0.2285 | 0.2285 | 0.2285 | 0.0 | 13.16 Comm | 0.075443 | 0.075443 | 0.075443 | 0.0 | 4.35 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.05 Other | | 0.1479 | | | 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: 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 = 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 : 676299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676299 -1315.1714 -1315.1714 -1723.2184 441.92779 -82.85857 -5528.7243 -1315.1714 0 676300 -1315.1723 -1315.1723 839.4318 1280.4798 1088.519 149.29658 -1315.1723 0 676400 -1315.1881 -1315.1881 -364.79387 -461.30375 -93.804769 -539.2731 -1315.1881 0 676500 -1315.1885 -1315.1885 -2.111881 -0.10360607 -5.2960584 -0.93597868 -1315.1885 0 676600 -1315.1885 -1315.1885 0.49171031 1.9140745 -2.8107362 2.3717927 -1315.1885 0 676700 -1315.1885 -1315.1885 -0.059957147 -0.017084676 0.10442735 -0.26721411 -1315.1885 0 676737 -1315.1885 -1315.1885 -0.023692555 -0.064678858 -0.01866814 0.012269333 -1315.1885 0 Loop time of 0.937413 on 1 procs for 438 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.17143203 -1315.18848998 -1315.18848998 Force two-norm initial, final = 5.85089 0.000113877 Force max component initial, final = 5.6229 6.5763e-05 Final line search alpha, max atom move = 1 6.5763e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61296 | 0.61296 | 0.61296 | 0.0 | 65.39 Neigh | 0.21187 | 0.21187 | 0.21187 | 0.0 | 22.60 Comm | 0.033293 | 0.033293 | 0.033293 | 0.0 | 3.55 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.05 Other | | 0.07865 | | | 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: 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 = 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 : 676737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676737 -1315.5991 -1315.5991 -2215.9755 547.01871 -155.93572 -7039.0095 -1315.5991 0 676800 -1315.6263 -1315.6263 -59.72146 164.42787 -341.38642 -2.2058373 -1315.6263 0 676900 -1315.6273 -1315.6273 -3.6268062 -2.4844266 3.8493161 -12.245308 -1315.6273 0 677000 -1315.6273 -1315.6273 2.1071087 0.16941112 3.13685 3.015065 -1315.6273 0 677100 -1315.6273 -1315.6273 1.0001118 -3.4811306 4.2089993 2.2724667 -1315.6273 0 677200 -1315.6273 -1315.6273 0.1028094 0.62118539 -0.41730983 0.10455263 -1315.6273 0 677300 -1315.6273 -1315.6273 -0.25544465 -0.97769832 -0.40359541 0.61495978 -1315.6273 0 677318 -1315.6273 -1315.6273 -0.20252462 -0.56406383 0.35127747 -0.39478749 -1315.6273 0 Loop time of 1.71013 on 1 procs for 581 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.5990638 -1315.62730513 -1315.62730513 Force two-norm initial, final = 7.44925 0.00091778 Force max component initial, final = 7.15714 0.000573329 Final line search alpha, max atom move = 1 0.000573329 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.176 | 1.176 | 1.176 | 0.0 | 68.77 Neigh | 0.30072 | 0.30072 | 0.30072 | 0.0 | 17.58 Comm | 0.086657 | 0.086657 | 0.086657 | 0.0 | 5.07 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.04 Other | | 0.1459 | | | 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: 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 = 180 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 : 677318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677318 -1316.131 -1316.131 -2664.5216 622.88252 -167.66705 -8448.7802 -1316.131 0 677400 -1316.1722 -1316.1722 -312.19896 -437.23428 212.67153 -712.03413 -1316.1722 0 677500 -1316.1728 -1316.1728 5.0614451 -37.401025 61.173464 -8.5881042 -1316.1728 0 677600 -1316.1728 -1316.1728 -3.2212563 9.1952147 -16.802188 -2.0567956 -1316.1728 0 677700 -1316.1728 -1316.1728 1.5716721 1.1339745 2.1297061 1.4513357 -1316.1728 0 677800 -1316.1728 -1316.1728 2.053248 5.0553884 0.043142023 1.0612136 -1316.1728 0 677900 -1316.1728 -1316.1728 -0.23105466 0.58875023 0.93083096 -2.2127452 -1316.1728 0 678000 -1316.1728 -1316.1728 0.027830329 -0.30558869 0.066453101 0.32262658 -1316.1728 0 678100 -1316.1728 -1316.1728 0.031130079 -0.040073301 0.094160884 0.039302653 -1316.1728 0 678200 -1316.1728 -1316.1728 0.0010249767 -0.0022079899 -0.0048912112 0.010174131 -1316.1728 0 678227 -1316.1728 -1316.1728 -0.0015127629 -0.018255237 0.011010335 0.0027066125 -1316.1728 0 Loop time of 1.804 on 1 procs for 909 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.13098721 -1316.1727824 -1316.1727824 Force two-norm initial, final = 8.9435 2.27165e-05 Force max component initial, final = 8.58782 1.85478e-05 Final line search alpha, max atom move = 1 1.85478e-05 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3043 | 1.3043 | 1.3043 | 0.0 | 72.30 Neigh | 0.25581 | 0.25581 | 0.25581 | 0.0 | 14.18 Comm | 0.058512 | 0.058512 | 0.058512 | 0.0 | 3.24 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.06 Other | | 0.1841 | | | 10.20 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: 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 = 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 : 678227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678227 -1316.7699 -1316.7699 -3163.9512 567.50034 -185.19927 -9874.1547 -1316.7699 0 678300 -1316.8266 -1316.8266 -893.15094 -1001.8023 -1209.4757 -468.17484 -1316.8266 0 678400 -1316.8279 -1316.8279 -1.7231181 0.19675046 0.73166426 -6.097769 -1316.8279 0 678500 -1316.8279 -1316.8279 1.7966183 0.4172563 2.4349473 2.5376514 -1316.8279 0 678600 -1316.8279 -1316.8279 5.3433448 7.5226695 8.9729131 -0.46554822 -1316.8279 0 678700 -1316.8279 -1316.8279 -0.26195652 -0.34043104 0.37739691 -0.82283544 -1316.8279 0 678800 -1316.8279 -1316.8279 0.087800193 0.49578711 0.4271076 -0.65949414 -1316.8279 0 678900 -1316.8279 -1316.8279 -0.14528856 -0.36392952 -0.055491401 -0.016444755 -1316.8279 0 679000 -1316.8279 -1316.8279 0.014461996 0.0091369865 0.025738556 0.0085104452 -1316.8279 0 679100 -1316.8279 -1316.8279 0.00082421531 0.0001843781 -0.0039680306 0.0062562984 -1316.8279 0 679200 -1316.8279 -1316.8279 1.4512491e-05 8.4310224e-05 -4.5859174e-05 5.0864216e-06 -1316.8279 0 679300 -1316.8279 -1316.8279 -4.0609565e-06 2.7108807e-06 -1.5230945e-06 -1.3370656e-05 -1316.8279 0 679400 -1316.8279 -1316.8279 8.9170836e-10 5.7533281e-08 4.8965623e-08 -1.0382378e-07 -1316.8279 0 679459 -1316.8279 -1316.8279 7.4071847e-08 9.1192556e-08 8.0228736e-08 5.0794249e-08 -1316.8279 0 Loop time of 2.37811 on 1 procs for 1232 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.76988762 -1316.82790817 -1316.82790817 Force two-norm initial, final = 10.4414 1.43231e-10 Force max component initial, final = 10.0328 9.26113e-11 Final line search alpha, max atom move = 1 9.26113e-11 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8648 | 1.8648 | 1.8648 | 0.0 | 78.42 Neigh | 0.19415 | 0.19415 | 0.19415 | 0.0 | 8.16 Comm | 0.095054 | 0.095054 | 0.095054 | 0.0 | 4.00 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0014763 | 0.0014763 | 0.0014763 | 0.0 | 0.06 Other | | 0.2223 | | | 9.35 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: 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 = 192 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 : 679459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679459 -1317.5161 -1317.5161 -3615.6601 470.94071 -181.75014 -11136.171 -1317.5161 0 679500 -1317.5873 -1317.5873 -169.29525 -499.10721 -508.93225 500.15371 -1317.5873 0 679600 -1317.5917 -1317.5917 -45.866967 -39.898177 -126.82615 29.123427 -1317.5917 0 679700 -1317.5918 -1317.5918 -1.6970669 -2.4627039 -2.5536051 -0.074891731 -1317.5918 0 679800 -1317.5918 -1317.5918 -0.74392485 -0.57292983 -0.47478867 -1.1840561 -1317.5918 0 679900 -1317.5918 -1317.5918 0.25062031 1.1767455 -0.28235849 -0.14252605 -1317.5918 0 680000 -1317.5918 -1317.5918 -0.65704017 -1.0836761 -0.31229848 -0.57514593 -1317.5918 0 680100 -1317.5918 -1317.5918 -0.052398009 -0.12639119 0.14964817 -0.180451 -1317.5918 0 680200 -1317.5918 -1317.5918 -0.40853611 -0.78658508 0.23166496 -0.67068821 -1317.5918 0 680300 -1317.5918 -1317.5918 -0.00047144898 0.0047113333 -0.019749813 0.013624133 -1317.5918 0 680400 -1317.5918 -1317.5918 2.6647881e-05 0.00015341709 -0.00015439825 8.0924807e-05 -1317.5918 0 680442 -1317.5918 -1317.5918 -9.2617835e-06 7.7449722e-06 -2.7621818e-05 -7.908505e-06 -1317.5918 0 Loop time of 2.96221 on 1 procs for 983 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.51612916 -1317.59178729 -1317.59178729 Force two-norm initial, final = 11.7711 4.94153e-08 Force max component initial, final = 11.3101 2.80405e-08 Final line search alpha, max atom move = 1 2.80405e-08 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2646 | 2.2646 | 2.2646 | 0.0 | 76.45 Neigh | 0.23673 | 0.23673 | 0.23673 | 0.0 | 7.99 Comm | 0.14372 | 0.14372 | 0.14372 | 0.0 | 4.85 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.04 Other | | 0.3157 | | | 10.66 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: 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 = 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 : 680442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680442 -1318.3634 -1318.3634 -3990.0972 340.68752 -156.84148 -12154.138 -1318.3634 0 680500 -1318.4528 -1318.4528 -447.996 -498.6207 -381.30317 -464.06414 -1318.4528 0 680600 -1318.4557 -1318.4557 26.512995 18.20057 29.909044 31.429372 -1318.4557 0 680700 -1318.4557 -1318.4557 13.507172 28.287354 -1.2961187 13.53028 -1318.4557 0 680800 -1318.4557 -1318.4557 0.51302629 2.9469548 -0.87086477 -0.53701111 -1318.4557 0 680900 -1318.4557 -1318.4557 0.12703763 2.0452986 -2.5975389 0.93335317 -1318.4557 0 681000 -1318.4557 -1318.4557 -0.13823484 1.1785492 -0.021565134 -1.5716886 -1318.4557 0 681100 -1318.4557 -1318.4557 -0.12851242 -0.041186282 0.75696253 -1.1013135 -1318.4557 0 681137 -1318.4557 -1318.4557 -0.1046615 -0.34219733 0.11754516 -0.089332322 -1318.4557 0 Loop time of 1.57562 on 1 procs for 695 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 = -1318.36337749 -1318.45569205 -1318.45569205 Force two-norm initial, final = 12.8474 0.000418196 Force max component initial, final = 12.3377 0.000347142 Final line search alpha, max atom move = 1 0.000347142 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0981 | 1.0981 | 1.0981 | 0.0 | 69.69 Neigh | 0.29191 | 0.29191 | 0.29191 | 0.0 | 18.53 Comm | 0.04996 | 0.04996 | 0.04996 | 0.0 | 3.17 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.05 Other | | 0.1347 | | | 8.55 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: 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 = 202 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 : 681137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681137 -1319.2895 -1319.2895 -4256.2671 106.58975 -99.029788 -12776.361 -1319.2895 0 681200 -1319.3899 -1319.3899 -412.03378 -480.9243 -420.93117 -334.24588 -1319.3899 0 681300 -1319.3933 -1319.3933 -8.8138913 -3.6205659 -11.782425 -11.038683 -1319.3933 0 681400 -1319.3933 -1319.3933 8.6377973 31.009643 12.994599 -18.090851 -1319.3933 0 681500 -1319.3933 -1319.3933 -7.1090316 -2.4235903 -17.054608 -1.8488964 -1319.3933 0 681600 -1319.3933 -1319.3933 -0.54499595 0.076807784 -1.1875606 -0.52423505 -1319.3933 0 681700 -1319.3933 -1319.3933 -1.0347078 -1.9816162 -0.15495273 -0.96755444 -1319.3933 0 681800 -1319.3933 -1319.3933 -0.1355748 -0.35776047 -0.12183779 0.072873875 -1319.3933 0 681900 -1319.3933 -1319.3933 0.56545801 0.91059005 -0.0023184416 0.78810243 -1319.3933 0 682000 -1319.3933 -1319.3933 -0.014794681 0.032400491 -0.019113244 -0.057671291 -1319.3933 0 682100 -1319.3933 -1319.3933 4.7559428e-05 -0.00030319924 0.00021287964 0.00023299788 -1319.3933 0 682200 -1319.3933 -1319.3933 -2.0425868e-06 -1.6421486e-05 -2.7856936e-05 3.8150662e-05 -1319.3933 0 682300 -1319.3933 -1319.3933 7.3941127e-08 1.4708516e-07 -1.70827e-07 2.4556522e-07 -1319.3933 0 682340 -1319.3933 -1319.3933 -6.537115e-08 -4.8637148e-08 -1.1012292e-07 -3.735338e-08 -1319.3933 0 Loop time of 3.72006 on 1 procs for 1203 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.28946844 -1319.3933451 -1319.3933451 Force two-norm initial, final = 13.5079 1.46344e-10 Force max component initial, final = 12.9622 1.11669e-10 Final line search alpha, max atom move = 1 1.11669e-10 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9024 | 2.9024 | 2.9024 | 0.0 | 78.02 Neigh | 0.3501 | 0.3501 | 0.3501 | 0.0 | 9.41 Comm | 0.19928 | 0.19928 | 0.19928 | 0.0 | 5.36 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.04 Other | | 0.2665 | | | 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: 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 = 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 : 682340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682340 -1320.2484 -1320.2484 -4300.3436 -292.05207 120.54787 -12729.526 -1320.2484 0 682400 -1320.3487 -1320.3487 274.11189 611.9824 -203.22767 413.58093 -1320.3487 0 682500 -1320.3534 -1320.3534 34.688525 24.836678 39.815275 39.413623 -1320.3534 0 682600 -1320.3534 -1320.3534 8.3821007 29.602285 -30.544321 26.088338 -1320.3534 0 682700 -1320.3534 -1320.3534 7.8299111 1.6676474 5.9646952 15.857391 -1320.3534 0 682800 -1320.3534 -1320.3534 0.14335283 -0.11920347 0.57199752 -0.022735555 -1320.3534 0 682900 -1320.3534 -1320.3534 -0.058821015 0.065220625 -0.11665925 -0.12502442 -1320.3534 0 683000 -1320.3534 -1320.3534 -0.17041611 0.059104153 -0.27971723 -0.29063525 -1320.3534 0 683100 -1320.3534 -1320.3534 0.053431757 0.057681916 0.020607766 0.082005588 -1320.3534 0 683160 -1320.3534 -1320.3534 0.041815055 0.050434458 0.05285196 0.022158748 -1320.3534 0 Loop time of 2.4759 on 1 procs for 820 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.24840067 -1320.35343811 -1320.35343811 Force two-norm initial, final = 13.4708 8.87359e-05 Force max component initial, final = 12.9075 5.35638e-05 Final line search alpha, max atom move = 1 5.35638e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6707 | 1.6707 | 1.6707 | 0.0 | 67.48 Neigh | 0.52895 | 0.52895 | 0.52895 | 0.0 | 21.36 Comm | 0.082406 | 0.082406 | 0.082406 | 0.0 | 3.33 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.04 Other | | 0.1927 | | | 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: 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 = 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 : 683160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683160 -1321.1615 -1321.1615 -4029.1777 -789.90703 390.07838 -11687.704 -1321.1615 0 683200 -1321.2451 -1321.2451 162.26786 -120.67217 880.33267 -272.85691 -1321.2451 0 683300 -1321.2511 -1321.2511 -21.192826 -6.1384605 9.0572933 -66.497312 -1321.2511 0 683400 -1321.2512 -1321.2512 -11.803745 -5.7011554 -18.168592 -11.541488 -1321.2512 0 683500 -1321.2512 -1321.2512 -0.29442491 -0.14424865 -0.37762412 -0.36140196 -1321.2512 0 683600 -1321.2512 -1321.2512 0.052719234 0.54904942 -1.6426681 1.2517763 -1321.2512 0 683700 -1321.2512 -1321.2512 -0.1285119 -0.15800122 0.28977743 -0.51731192 -1321.2512 0 683800 -1321.2512 -1321.2512 0.0010250801 0.0021834488 -0.0025575413 0.0034493326 -1321.2512 0 683900 -1321.2512 -1321.2512 -0.0029933361 -0.0040299736 -0.0039850813 -0.00096495334 -1321.2512 0 684000 -1321.2512 -1321.2512 3.5365517e-07 4.0154117e-07 3.3448935e-07 3.2493498e-07 -1321.2512 0 684099 -1321.2512 -1321.2512 9.8403014e-09 6.6327656e-08 4.080851e-08 -7.7615262e-08 -1321.2512 0 Loop time of 1.96214 on 1 procs for 939 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.16153095 -1321.25123102 -1321.25123102 Force two-norm initial, final = 12.4065 1.21074e-10 Force max component initial, final = 11.8446 7.86644e-11 Final line search alpha, max atom move = 1 7.86644e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4915 | 1.4915 | 1.4915 | 0.0 | 76.01 Neigh | 0.22266 | 0.22266 | 0.22266 | 0.0 | 11.35 Comm | 0.064247 | 0.064247 | 0.064247 | 0.0 | 3.27 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.02 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.06 Other | | 0.1824 | | | 9.29 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: 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 = 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 : 684099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684099 -1321.9137 -1321.9137 -3287.4817 -1362.1315 815.93237 -9316.246 -1321.9137 0 684100 -1321.9161 -1321.9161 1507.1171 1780.159 2530.9378 210.25431 -1321.9161 0 684200 -1321.9697 -1321.9697 -7.3800459 410.59136 -487.70944 54.977951 -1321.9697 0 684300 -1321.9702 -1321.9702 -10.015822 -6.830448 -24.374498 1.1574792 -1321.9702 0 684400 -1321.9702 -1321.9702 5.3836088 14.105478 1.7502424 0.29510635 -1321.9702 0 684500 -1321.9702 -1321.9702 -0.95447136 -3.3019701 1.492337 -1.0537809 -1321.9702 0 684600 -1321.9702 -1321.9702 0.45575658 0.054446406 0.74104293 0.5717804 -1321.9702 0 684700 -1321.9702 -1321.9702 0.58838234 0.11758084 1.2274308 0.42013534 -1321.9702 0 684800 -1321.9702 -1321.9702 0.61499566 0.65081685 -0.3113379 1.505508 -1321.9702 0 684900 -1321.9702 -1321.9702 -0.11840653 -0.14247396 -0.064231182 -0.14851446 -1321.9702 0 684984 -1321.9702 -1321.9702 -0.03502262 -0.16937216 0.085754123 -0.021449823 -1321.9702 0 Loop time of 2.25099 on 1 procs for 885 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.91373261 -1321.97022497 -1321.97022497 Force two-norm initial, final = 10.0012 0.000203997 Force max component initial, final = 9.43669 0.000171491 Final line search alpha, max atom move = 1 0.000171491 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6666 | 1.6666 | 1.6666 | 0.0 | 74.04 Neigh | 0.30445 | 0.30445 | 0.30445 | 0.0 | 13.53 Comm | 0.10342 | 0.10342 | 0.10342 | 0.0 | 4.59 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.05 Other | | 0.1752 | | | 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: 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 = 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 : 684984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684984 -1322.3744 -1322.3744 -1981.4164 -1836.2675 1415.9065 -5523.8881 -1322.3744 0 685000 -1322.3905 -1322.3905 -337.39845 -30.87233 -418.1025 -563.22051 -1322.3905 0 685100 -1322.3939 -1322.3939 73.704123 113.47258 -32.902379 140.54217 -1322.3939 0 685200 -1322.3939 -1322.3939 -39.335864 -16.754101 -33.618988 -67.634503 -1322.3939 0 685300 -1322.3939 -1322.3939 -1.6202149 -1.1700269 -0.11809788 -3.5725198 -1322.3939 0 685400 -1322.3939 -1322.3939 2.0643843 1.1436984 3.0315271 2.0179274 -1322.3939 0 685500 -1322.3939 -1322.3939 0.13957916 -0.11226358 0.82638041 -0.29537935 -1322.3939 0 685600 -1322.3939 -1322.3939 0.043196718 0.25692621 -0.11221844 -0.015117624 -1322.3939 0 685700 -1322.3939 -1322.3939 0.0066443386 -0.011264361 0.025086288 0.0061110883 -1322.3939 0 685800 -1322.3939 -1322.3939 -0.00019142117 -0.00014584792 -0.0003620249 -6.6390684e-05 -1322.3939 0 685900 -1322.3939 -1322.3939 1.4400134e-06 7.3790374e-07 4.6747607e-06 -1.0926242e-06 -1322.3939 0 686000 -1322.3939 -1322.3939 -8.3453875e-09 -1.315254e-09 -2.7310699e-09 -2.0989839e-08 -1322.3939 0 686006 -1322.3939 -1322.3939 -9.0125984e-08 -3.1003884e-07 2.2594277e-07 -1.8628189e-07 -1322.3939 0 Loop time of 2.75694 on 1 procs for 1022 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.37435035 -1322.39394102 -1322.39394102 Force two-norm initial, final = 6.31094 4.3458e-10 Force max component initial, final = 5.59322 3.1388e-10 Final line search alpha, max atom move = 1 3.1388e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9401 | 1.9401 | 1.9401 | 0.0 | 70.37 Neigh | 0.50876 | 0.50876 | 0.50876 | 0.0 | 18.45 Comm | 0.10277 | 0.10277 | 0.10277 | 0.0 | 3.73 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.04 Other | | 0.2038 | | | 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: 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 = 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 : 686006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686006 -1322.4665 -1322.4665 -357.91475 -2230.4153 2020.7333 -864.06227 -1322.4665 0 686100 -1322.4673 -1322.4673 9.8217246 49.027513 17.17429 -36.736629 -1322.4673 0 686200 -1322.4673 -1322.4673 0.043422194 0.022697834 0.0002129176 0.10735583 -1322.4673 0 686266 -1322.4673 -1322.4673 0.27578191 0.31187989 0.21738683 0.29807901 -1322.4673 0 Loop time of 0.825753 on 1 procs for 260 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 = -1322.4665324 -1322.46734348 -1322.46734348 Force two-norm initial, final = 3.18284 0.000536597 Force max component initial, final = 2.25792 0.000315762 Final line search alpha, max atom move = 1 0.000315762 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62593 | 0.62593 | 0.62593 | 0.0 | 75.80 Neigh | 0.1221 | 0.1221 | 0.1221 | 0.0 | 14.79 Comm | 0.019156 | 0.019156 | 0.019156 | 0.0 | 2.32 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.04 Other | | 0.05821 | | | 7.05 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: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 686266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686266 -1322.2186 -1322.2186 1117.0134 -2457.8551 2377.0082 3431.8871 -1322.2186 0 686300 -1322.2256 -1322.2256 -117.06159 -136.55373 55.170845 -269.80187 -1322.2256 0 686400 -1322.2261 -1322.2261 74.392279 108.84399 29.510085 84.822759 -1322.2261 0 686500 -1322.2261 -1322.2261 5.3371841 12.784395 7.3520113 -4.1248539 -1322.2261 0 686600 -1322.2261 -1322.2261 -0.028978102 -0.20244165 -0.11569792 0.23120527 -1322.2261 0 686700 -1322.2261 -1322.2261 0.10639773 0.14158933 0.063682329 0.11392153 -1322.2261 0 686800 -1322.2261 -1322.2261 0.0020368348 0.035244201 -0.012936473 -0.016197223 -1322.2261 0 686900 -1322.2261 -1322.2261 0.0002905124 0.0046169805 -0.00095082523 -0.002794618 -1322.2261 0 687000 -1322.2261 -1322.2261 2.3149239e-05 -9.3487878e-05 0.00012989183 3.3043762e-05 -1322.2261 0 687080 -1322.2261 -1322.2261 -5.9130353e-08 -1.5891626e-07 -7.8026985e-08 5.9552188e-08 -1322.2261 0 Loop time of 2.18883 on 1 procs for 814 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.21864879 -1322.22610489 -1322.22610489 Force two-norm initial, final = 5.02601 2.522e-10 Force max component initial, final = 3.47408 1.60921e-10 Final line search alpha, max atom move = 1 1.60921e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6164 | 1.6164 | 1.6164 | 0.0 | 73.85 Neigh | 0.31579 | 0.31579 | 0.31579 | 0.0 | 14.43 Comm | 0.06541 | 0.06541 | 0.06541 | 0.0 | 2.99 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.04 Other | | 0.19 | | | 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: 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 = 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 : 687080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687080 -1321.7476 -1321.7476 2267.6498 -2290.2519 2543.4055 6549.7956 -1321.7476 0 687100 -1321.7698 -1321.7698 99.642967 502.92345 367.28381 -571.27836 -1321.7698 0 687200 -1321.7722 -1321.7722 -68.781637 -156.40332 -69.739497 19.797905 -1321.7722 0 687300 -1321.7726 -1321.7726 3.8972103 1.742301 4.264045 5.685285 -1321.7726 0 687400 -1321.7726 -1321.7726 1.1033184 1.0549573 1.5749838 0.68001398 -1321.7726 0 687500 -1321.7726 -1321.7726 1.2343732 2.7591154 0.090762116 0.85324204 -1321.7726 0 687600 -1321.7726 -1321.7726 0.16705688 0.28905035 -0.022911578 0.23503189 -1321.7726 0 687700 -1321.7726 -1321.7726 -0.0659399 -0.090839523 -0.08013629 -0.026843887 -1321.7726 0 687756 -1321.7726 -1321.7726 -0.1052815 -0.057902311 -0.1152591 -0.1426831 -1321.7726 0 Loop time of 1.38358 on 1 procs for 676 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.74764104 -1321.77256001 -1321.77256001 Force two-norm initial, final = 7.76967 0.000206023 Force max component initial, final = 6.63106 0.000144444 Final line search alpha, max atom move = 1 0.000144444 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89976 | 0.89976 | 0.89976 | 0.0 | 65.03 Neigh | 0.21732 | 0.21732 | 0.21732 | 0.0 | 15.71 Comm | 0.098478 | 0.098478 | 0.098478 | 0.0 | 7.12 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.05 Other | | 0.1671 | | | 12.08 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: 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 = 176 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 : 687756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687756 -1321.1845 -1321.1845 2905.8928 -2061.7149 2452.982 8326.4111 -1321.1845 0 687800 -1321.2199 -1321.2199 68.634406 27.017961 -11.073868 189.95912 -1321.2199 0 687900 -1321.2217 -1321.2217 -71.1836 -172.12027 -33.994953 -7.4355762 -1321.2217 0 688000 -1321.2218 -1321.2218 -5.409026 -0.57094283 -15.049452 -0.60668364 -1321.2218 0 688100 -1321.2218 -1321.2218 -0.19926504 -0.59681529 -1.348847 1.3478671 -1321.2218 0 688200 -1321.2218 -1321.2218 0.15220782 0.21481533 0.26574122 -0.023933085 -1321.2218 0 688300 -1321.2218 -1321.2218 0.027254348 0.25353392 0.040046426 -0.2118173 -1321.2218 0 688400 -1321.2218 -1321.2218 -0.21659595 -0.44137508 -0.25816761 0.049754844 -1321.2218 0 688500 -1321.2218 -1321.2218 0.025397542 0.29606187 -0.011788559 -0.20808068 -1321.2218 0 688600 -1321.2218 -1321.2218 -0.0021647949 0.0079552712 -0.010170395 -0.0042792605 -1321.2218 0 688700 -1321.2218 -1321.2218 -1.0782072e-06 4.2254177e-07 -4.3248401e-06 6.6767668e-07 -1321.2218 0 688800 -1321.2218 -1321.2218 -2.9236108e-09 -5.9772113e-09 1.0055177e-08 -1.2848798e-08 -1321.2218 0 688820 -1321.2218 -1321.2218 5.4594589e-08 -1.0330869e-07 8.9245295e-08 1.7784716e-07 -1321.2218 0 Loop time of 1.94199 on 1 procs for 1064 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 = -1321.18450968 -1321.22180245 -1321.22180245 Force two-norm initial, final = 9.39621 2.27686e-10 Force max component initial, final = 8.43163 1.80083e-10 Final line search alpha, max atom move = 1 1.80083e-10 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4325 | 1.4325 | 1.4325 | 0.0 | 73.76 Neigh | 0.26423 | 0.26423 | 0.26423 | 0.0 | 13.61 Comm | 0.077429 | 0.077429 | 0.077429 | 0.0 | 3.99 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.06 Other | | 0.1664 | | | 8.57 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: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 191 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 : 688820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688820 -1320.6237 -1320.6237 2946.3251 -1801.9292 2171.1895 8469.7149 -1320.6237 0 688900 -1320.662 -1320.662 57.011485 -7.286285 56.509996 121.81074 -1320.662 0 689000 -1320.6624 -1320.6624 29.671879 13.353415 6.4857059 69.176515 -1320.6624 0 689100 -1320.6624 -1320.6624 -10.918957 -71.900652 30.505005 8.6387752 -1320.6624 0 689200 -1320.6624 -1320.6624 3.9645259 8.6280828 2.4549782 0.81051658 -1320.6624 0 689300 -1320.6624 -1320.6624 0.46036828 0.42417797 0.45330739 0.50361947 -1320.6624 0 689400 -1320.6624 -1320.6624 -0.23265785 -0.64868882 -0.24264184 0.1933571 -1320.6624 0 689500 -1320.6624 -1320.6624 -0.17847379 -0.043093136 -0.15275082 -0.33957742 -1320.6624 0 689600 -1320.6624 -1320.6624 0.0051038628 -0.060933845 0.053447838 0.022797595 -1320.6624 0 689700 -1320.6624 -1320.6624 0.0005920838 0.00031405776 0.0006328189 0.00082937473 -1320.6624 0 689800 -1320.6624 -1320.6624 1.4453401e-05 1.3610558e-05 2.7529851e-05 2.219794e-06 -1320.6624 0 689821 -1320.6624 -1320.6624 -1.9973161e-06 -2.2634443e-06 -1.7014213e-06 -2.0270827e-06 -1320.6624 0 Loop time of 2.24967 on 1 procs for 1001 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.6237087 -1320.66243718 -1320.66243718 Force two-norm initial, final = 9.41759 4.19159e-09 Force max component initial, final = 8.57923 2.29371e-09 Final line search alpha, max atom move = 1 2.29371e-09 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6288 | 1.6288 | 1.6288 | 0.0 | 72.40 Neigh | 0.35261 | 0.35261 | 0.35261 | 0.0 | 15.67 Comm | 0.070539 | 0.070539 | 0.070539 | 0.0 | 3.14 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.05 Other | | 0.1962 | | | 8.72 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: 59834 ave 59834 max 59834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59834 Ave neighs/atom = 515.81 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 : 689821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689821 -1320.1205 -1320.1205 2679.564 -1519.0117 1821.794 7735.9097 -1320.1205 0 689900 -1320.1521 -1320.1521 -252.0514 -75.649763 -338.86152 -341.64291 -1320.1521 0 690000 -1320.1526 -1320.1526 -7.9835473 19.877751 -24.712257 -19.116136 -1320.1526 0 690100 -1320.1526 -1320.1526 -2.0575872 -1.7875535 -2.8001702 -1.585038 -1320.1526 0 690200 -1320.1526 -1320.1526 -0.10866613 -0.068303625 -0.055404957 -0.2022898 -1320.1526 0 690300 -1320.1526 -1320.1526 -0.0092889997 -0.008969239 -0.0054816663 -0.013416094 -1320.1526 0 690400 -1320.1526 -1320.1526 0.0010580789 0.0003631869 0.0027816006 2.9449054e-05 -1320.1526 0 690500 -1320.1526 -1320.1526 -0.00022795455 -0.00069073164 -9.2629003e-05 9.9497002e-05 -1320.1526 0 690600 -1320.1526 -1320.1526 1.5426197e-07 1.2323586e-08 -1.2065816e-07 5.7112048e-07 -1320.1526 0 690671 -1320.1526 -1320.1526 -3.6123406e-07 -2.5500911e-07 -2.9600979e-07 -5.3268329e-07 -1320.1526 0 Loop time of 1.7688 on 1 procs for 850 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.12053559 -1320.15258647 -1320.15258647 Force two-norm initial, final = 8.54114 6.82609e-10 Force max component initial, final = 7.83835 5.39715e-10 Final line search alpha, max atom move = 1 5.39715e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2953 | 1.2953 | 1.2953 | 0.0 | 73.23 Neigh | 0.23084 | 0.23084 | 0.23084 | 0.0 | 13.05 Comm | 0.068003 | 0.068003 | 0.068003 | 0.0 | 3.84 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.06 Other | | 0.1735 | | | 9.81 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: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 Neighbor list builds = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690671 -1319.702 -1319.702 2288.9741 -1164.752 1471.3913 6560.283 -1319.702 0 690700 -1319.7229 -1319.7229 -124.60623 159.27767 -595.42651 62.330154 -1319.7229 0 690800 -1319.7248 -1319.7248 -1.5846237 43.008982 31.162079 -78.924931 -1319.7248 0 690900 -1319.7248 -1319.7248 -4.6824275 0.64260886 4.9339758 -19.623867 -1319.7248 0 691000 -1319.7248 -1319.7248 -0.67205746 -1.6904568 0.049867321 -0.37558291 -1319.7248 0 691100 -1319.7248 -1319.7248 -0.34300665 -0.70187267 0.024158299 -0.35130558 -1319.7248 0 691180 -1319.7248 -1319.7248 -0.18152133 -0.34412875 -0.0648335 -0.13560174 -1319.7248 0 Loop time of 1.05107 on 1 procs for 509 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 = -1319.70199466 -1319.72482755 -1319.72482755 Force two-norm initial, final = 7.1996 0.000504908 Force max component initial, final = 6.64902 0.000348891 Final line search alpha, max atom move = 1 0.000348891 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68508 | 0.68508 | 0.68508 | 0.0 | 65.18 Neigh | 0.22042 | 0.22042 | 0.22042 | 0.0 | 20.97 Comm | 0.05966 | 0.05966 | 0.05966 | 0.0 | 5.68 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.06 Other | | 0.08519 | | | 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: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 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 : 691180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691180 -1319.3835 -1319.3835 1765.4228 -866.92786 1101.8015 5061.3947 -1319.3835 0 691200 -1319.3954 -1319.3954 222.63051 -540.73109 356.54203 852.08059 -1319.3954 0 691300 -1319.397 -1319.397 -49.390116 -81.648899 -102.09651 35.575066 -1319.397 0 691400 -1319.3971 -1319.3971 -1.0912335 -2.0057452 1.5339608 -2.8019159 -1319.3971 0 691500 -1319.3971 -1319.3971 -0.90585434 -2.6535245 -0.63001869 0.56598014 -1319.3971 0 691600 -1319.3971 -1319.3971 -2.9524048 -3.4963252 -2.2148288 -3.1460604 -1319.3971 0 691700 -1319.3971 -1319.3971 0.74683385 0.81745115 0.42176537 1.001285 -1319.3971 0 691800 -1319.3971 -1319.3971 0.18469247 0.16355143 -0.15534778 0.54587375 -1319.3971 0 691900 -1319.3971 -1319.3971 0.016227719 0.20788413 -0.14459437 -0.014606609 -1319.3971 0 692000 -1319.3971 -1319.3971 0.00069188048 0.003558236 -0.0052112081 0.0037286135 -1319.3971 0 692006 -1319.3971 -1319.3971 0.016023205 0.019872251 0.020921728 0.0072756371 -1319.3971 0 Loop time of 1.67076 on 1 procs for 826 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.38354733 -1319.39710302 -1319.39710302 Force two-norm initial, final = 5.53847 3.26571e-05 Force max component initial, final = 5.13112 2.12136e-05 Final line search alpha, max atom move = 1 2.12136e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2641 | 1.2641 | 1.2641 | 0.0 | 75.66 Neigh | 0.20907 | 0.20907 | 0.20907 | 0.0 | 12.51 Comm | 0.065674 | 0.065674 | 0.065674 | 0.0 | 3.93 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.05 Other | | 0.1307 | | | 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 692006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692006 -1319.1715 -1319.1715 1145.4409 -629.32476 716.67924 3348.9682 -1319.1715 0 692100 -1319.1775 -1319.1775 -0.4763382 -1.3466663 -8.3957369 8.3133886 -1319.1775 0 692200 -1319.1776 -1319.1776 0.87480313 2.4156161 2.2097427 -2.0009494 -1319.1776 0 692300 -1319.1776 -1319.1776 -2.0616746 0.24008208 -3.4088128 -3.016293 -1319.1776 0 692400 -1319.1776 -1319.1776 -0.35175011 0.088565504 -1.0098205 -0.1339953 -1319.1776 0 692475 -1319.1776 -1319.1776 0.055686365 0.06937959 0.10062524 -0.0029457365 -1319.1776 0 Loop time of 1.3793 on 1 procs for 469 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.17150084 -1319.1775727 -1319.1775727 Force two-norm initial, final = 3.67313 0.000172346 Force max component initial, final = 3.39577 0.000102043 Final line search alpha, max atom move = 1 0.000102043 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0973 | 1.0973 | 1.0973 | 0.0 | 79.56 Neigh | 0.1464 | 0.1464 | 0.1464 | 0.0 | 10.61 Comm | 0.034958 | 0.034958 | 0.034958 | 0.0 | 2.53 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.04 Other | | 0.09997 | | | 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 692475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692475 -1319.0686 -1319.0686 575.5895 -265.88072 340.04112 1652.6081 -1319.0686 0 692500 -1319.0699 -1319.0699 1.3085895 17.099991 -7.5777679 -5.5964545 -1319.0699 0 692600 -1319.07 -1319.07 6.8151093 13.816562 1.651356 4.97741 -1319.07 0 692700 -1319.07 -1319.07 0.46013946 3.3971435 -2.1788925 0.16216738 -1319.07 0 692800 -1319.07 -1319.07 -0.73463304 -1.6513863 -0.53431598 -0.018196894 -1319.07 0 692866 -1319.07 -1319.07 0.20168715 0.48392881 0.055679631 0.065453008 -1319.07 0 Loop time of 0.853706 on 1 procs for 391 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.06855926 -1319.07004965 -1319.07004965 Force two-norm initial, final = 1.80177 0.000550788 Force max component initial, final = 1.67592 0.000490792 Final line search alpha, max atom move = 1 0.000490792 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60408 | 0.60408 | 0.60408 | 0.0 | 70.76 Neigh | 0.13309 | 0.13309 | 0.13309 | 0.0 | 15.59 Comm | 0.033364 | 0.033364 | 0.033364 | 0.0 | 3.91 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.06 Other | | 0.08252 | | | 9.67 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: 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 = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692866 -1319.0749 -1319.0749 -19.987453 10.296958 -10.70906 -59.550258 -1319.0749 0 692900 -1319.0749 -1319.0749 0.79330357 -1.3313915 0.90098922 2.810313 -1319.0749 0 693000 -1319.0749 -1319.0749 -0.069751278 0.30556866 -0.84613805 0.33131556 -1319.0749 0 693100 -1319.0749 -1319.0749 0.028965838 0.067878522 0.0084746055 0.010544387 -1319.0749 0 693200 -1319.0749 -1319.0749 6.3686325e-05 -0.00011133819 -0.00095099976 0.0012533969 -1319.0749 0 693295 -1319.0749 -1319.0749 -1.4044756e-07 1.0723591e-07 2.1739535e-09 -5.3075255e-07 -1319.0749 0 Loop time of 1.17452 on 1 procs for 429 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.07487306 -1319.07487477 -1319.07487477 Force two-norm initial, final = 0.0642751 6.63057e-10 Force max component initial, final = 0.0603942 5.38275e-10 Final line search alpha, max atom move = 1 5.38275e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9936 | 0.9936 | 0.9936 | 0.0 | 84.60 Neigh | 0.0087957 | 0.0087957 | 0.0087957 | 0.0 | 0.75 Comm | 0.05318 | 0.05318 | 0.05318 | 0.0 | 4.53 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.05 Other | | 0.1183 | | | 10.07 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: 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 = 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 : 693295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693295 -1319.1908 -1319.1908 -612.3684 285.76556 -361.66177 -1761.209 -1319.1908 0 693300 -1319.1919 -1319.1919 -22.786098 490.48404 -149.13155 -409.71078 -1319.1919 0 693400 -1319.1924 -1319.1924 -27.395333 -62.569887 -37.871391 18.25528 -1319.1924 0 693500 -1319.1925 -1319.1925 -0.5703925 2.0821418 -3.7175113 -0.075808043 -1319.1925 0 693600 -1319.1925 -1319.1925 -0.21970427 -0.3183133 -0.55138273 0.21058322 -1319.1925 0 693700 -1319.1925 -1319.1925 0.14762418 0.15651725 0.081337189 0.20501812 -1319.1925 0 693800 -1319.1925 -1319.1925 0.00089470946 0.0036058577 0.0016018013 -0.0025235306 -1319.1925 0 693900 -1319.1925 -1319.1925 1.942331e-05 1.5908279e-05 5.4422734e-05 -1.2061083e-05 -1319.1925 0 694000 -1319.1925 -1319.1925 -9.2218825e-07 -9.4932728e-07 -8.5928088e-07 -9.5795658e-07 -1319.1925 0 694066 -1319.1925 -1319.1925 -1.1793397e-07 -1.5423068e-07 -5.3659203e-08 -1.4591201e-07 -1319.1925 0 Loop time of 2.02404 on 1 procs for 771 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.19076455 -1319.19245314 -1319.19245314 Force two-norm initial, final = 1.91676 2.76049e-10 Force max component initial, final = 1.78617 1.56403e-10 Final line search alpha, max atom move = 1 1.56403e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5788 | 1.5788 | 1.5788 | 0.0 | 78.00 Neigh | 0.13049 | 0.13049 | 0.13049 | 0.0 | 6.45 Comm | 0.087821 | 0.087821 | 0.087821 | 0.0 | 4.34 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.05 Other | | 0.2258 | | | 11.16 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 = 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 : 694066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694066 -1319.4157 -1319.4157 -1075.6084 631.85386 -616.46048 -3242.2187 -1319.4157 0 694100 -1319.4215 -1319.4215 -73.015987 -202.2565 36.486214 -53.277676 -1319.4215 0 694200 -1319.4219 -1319.4219 76.77966 117.32786 -19.127046 132.13817 -1319.4219 0 694300 -1319.4219 -1319.4219 0.29469025 -3.2258008 4.9395604 -0.82968884 -1319.4219 0 694400 -1319.4219 -1319.4219 -2.2839333 -0.92438282 -4.2105479 -1.7168693 -1319.4219 0 694500 -1319.4219 -1319.4219 0.19833327 0.11352035 0.31139293 0.17008653 -1319.4219 0 694600 -1319.4219 -1319.4219 -0.0025129409 0.057206871 -0.0090201685 -0.055725525 -1319.4219 0 694700 -1319.4219 -1319.4219 0.0048925119 0.0040321932 0.0064830914 0.0041622511 -1319.4219 0 694732 -1319.4219 -1319.4219 5.6004329e-05 0.0017630886 2.4374893e-05 -0.0016194505 -1319.4219 0 Loop time of 1.47122 on 1 procs for 666 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 = -1319.4156935 -1319.42186623 -1319.42186623 Force two-norm initial, final = 3.54794 2.49338e-06 Force max component initial, final = 3.28792 1.78766e-06 Final line search alpha, max atom move = 1 1.78766e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0468 | 1.0468 | 1.0468 | 0.0 | 71.15 Neigh | 0.22375 | 0.22375 | 0.22375 | 0.0 | 15.21 Comm | 0.055412 | 0.055412 | 0.055412 | 0.0 | 3.77 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.07 Other | | 0.1441 | | | 9.79 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: 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 = 162 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 : 694732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694732 -1319.746 -1319.746 -1647.4769 836.39541 -1011.9405 -4766.8856 -1319.746 0 694800 -1319.7589 -1319.7589 -36.103994 -38.506369 -38.644031 -31.161582 -1319.7589 0 694900 -1319.7593 -1319.7593 2.9410764 2.3742114 0.64500312 5.8040147 -1319.7593 0 695000 -1319.7593 -1319.7593 1.0187552 1.5470774 1.4435932 0.065594996 -1319.7593 0 695100 -1319.7593 -1319.7593 -0.54549335 0.23950428 -0.36802734 -1.507957 -1319.7593 0 695200 -1319.7593 -1319.7593 -0.096660572 -0.077370533 -0.90191185 0.68930066 -1319.7593 0 695258 -1319.7593 -1319.7593 0.0025947211 0.0031193712 0.0034744138 0.0011903783 -1319.7593 0 Loop time of 1.16199 on 1 procs for 526 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 = -1319.74599956 -1319.75933964 -1319.75933964 Force two-norm initial, final = 5.21523 8.52025e-06 Force max component initial, final = 4.83346 3.52233e-06 Final line search alpha, max atom move = 1 3.52233e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78973 | 0.78973 | 0.78973 | 0.0 | 67.96 Neigh | 0.21375 | 0.21375 | 0.21375 | 0.0 | 18.39 Comm | 0.048406 | 0.048406 | 0.048406 | 0.0 | 4.17 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.06 Other | | 0.1093 | | | 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: 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 = 172 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695258 -1320.1733 -1320.1733 -2124.9381 1101.0757 -1384.9327 -6090.9573 -1320.1733 0 695300 -1320.1941 -1320.1941 489.59706 643.85694 -133.11362 958.04786 -1320.1941 0 695400 -1320.1953 -1320.1953 -51.371122 -95.533906 74.876972 -133.45643 -1320.1953 0 695500 -1320.1954 -1320.1954 3.5782268 0.81318521 3.7230824 6.1984128 -1320.1954 0 695600 -1320.1954 -1320.1954 -1.8767942 -7.2419431 1.043032 0.56852845 -1320.1954 0 695700 -1320.1954 -1320.1954 3.7617685 -0.24705135 5.9759558 5.556401 -1320.1954 0 695800 -1320.1954 -1320.1954 0.019697118 -0.027232431 0.18678524 -0.10046146 -1320.1954 0 695900 -1320.1954 -1320.1954 0.027202891 0.034062903 0.041717394 0.0058283747 -1320.1954 0 695975 -1320.1954 -1320.1954 -0.00077988614 0.0047404429 0.0042035684 -0.01128367 -1320.1954 0 Loop time of 2.64486 on 1 procs for 717 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.17331075 -1320.19536341 -1320.19536341 Force two-norm initial, final = 6.68664 1.52176e-05 Force max component initial, final = 6.17482 1.14393e-05 Final line search alpha, max atom move = 1 1.14393e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8122 | 1.8122 | 1.8122 | 0.0 | 68.52 Neigh | 0.42509 | 0.42509 | 0.42509 | 0.0 | 16.07 Comm | 0.1555 | 0.1555 | 0.1555 | 0.0 | 5.88 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.04 Other | | 0.2509 | | | 9.49 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 695975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695975 -1320.6816 -1320.6816 -2460.0029 1311.9026 -1667.3519 -7024.5593 -1320.6816 0 696000 -1320.709 -1320.709 291.27406 -37.392032 484.3743 426.83991 -1320.709 0 696100 -1320.712 -1320.712 -58.144537 123.24852 -135.69451 -161.98763 -1320.712 0 696200 -1320.7121 -1320.7121 -27.97058 -14.574592 -31.766935 -37.570213 -1320.7121 0 696300 -1320.7121 -1320.7121 -2.7848325 -0.27395008 -10.5216 2.4410527 -1320.7121 0 696400 -1320.7121 -1320.7121 0.29289532 -0.043469545 1.0527236 -0.13056805 -1320.7121 0 696500 -1320.7121 -1320.7121 0.18837526 -0.027697221 0.67984901 -0.087026006 -1320.7121 0 696600 -1320.7121 -1320.7121 -0.19469045 -0.083208073 0.40372291 -0.90458617 -1320.7121 0 696700 -1320.7121 -1320.7121 0.032355195 0.24498114 -0.17388514 0.025969578 -1320.7121 0 696781 -1320.7121 -1320.7121 -0.018112145 0.053952092 -0.087622398 -0.020666129 -1320.7121 0 Loop time of 1.67328 on 1 procs for 806 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.68163654 -1320.71207126 -1320.71207126 Force two-norm initial, final = 7.74129 0.000106889 Force max component initial, final = 7.11949 8.87856e-05 Final line search alpha, max atom move = 1 8.87856e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2111 | 1.2111 | 1.2111 | 0.0 | 72.38 Neigh | 0.26971 | 0.26971 | 0.26971 | 0.0 | 16.12 Comm | 0.055803 | 0.055803 | 0.055803 | 0.0 | 3.33 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.05 Other | | 0.1355 | | | 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 = 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 : 696781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696781 -1321.24 -1321.24 -2618.7551 1610.4121 -1928.4735 -7538.2038 -1321.24 0 696800 -1321.2709 -1321.2709 -501.88654 -274.48478 -913.99915 -317.1757 -1321.2709 0 696900 -1321.2755 -1321.2755 17.335194 14.367445 15.525463 22.112675 -1321.2755 0 697000 -1321.2756 -1321.2756 -31.816289 -40.681833 -4.8084537 -49.958579 -1321.2756 0 697100 -1321.2756 -1321.2756 -3.0904715 1.6560958 -13.353616 2.4261052 -1321.2756 0 697200 -1321.2756 -1321.2756 0.042979163 0.16166231 -0.16712809 0.13440327 -1321.2756 0 697229 -1321.2756 -1321.2756 -0.031277301 0.013879983 -0.0069176803 -0.10079421 -1321.2756 0 Loop time of 0.966696 on 1 procs for 448 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.23995788 -1321.27559896 -1321.27559896 Force two-norm initial, final = 8.37847 0.000175388 Force max component initial, final = 7.63786 0.000102132 Final line search alpha, max atom move = 1 0.000102132 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64379 | 0.64379 | 0.64379 | 0.0 | 66.60 Neigh | 0.20686 | 0.20686 | 0.20686 | 0.0 | 21.40 Comm | 0.035303 | 0.035303 | 0.035303 | 0.0 | 3.65 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.05 Other | | 0.08014 | | | 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: 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 = 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 : 697229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697229 -1321.7916 -1321.7916 -2476.6369 1900.186 -2148.3111 -7181.7857 -1321.7916 0 697300 -1321.8246 -1321.8246 -632.60477 -509.29617 -964.53537 -423.98276 -1321.8246 0 697400 -1321.8251 -1321.8251 247.08041 305.24246 264.19339 171.80537 -1321.8251 0 697500 -1321.8251 -1321.8251 -18.511007 -13.077707 -25.397253 -17.058059 -1321.8251 0 697600 -1321.8251 -1321.8251 0.36405036 0.9686692 -0.37059825 0.49408012 -1321.8251 0 697700 -1321.8251 -1321.8251 0.066196611 0.07467045 0.89536466 -0.77144528 -1321.8251 0 697800 -1321.8251 -1321.8251 0.15896495 0.29400108 -0.06269019 0.24558395 -1321.8251 0 697900 -1321.8251 -1321.8251 0.026404722 -0.038006268 0.096920156 0.020300277 -1321.8251 0 698000 -1321.8251 -1321.8251 -0.16793943 -0.0083757492 -0.32835383 -0.1670887 -1321.8251 0 698100 -1321.8251 -1321.8251 -0.00517605 -0.040184428 0.043336666 -0.018680388 -1321.8251 0 698200 -1321.8251 -1321.8251 0.00010674455 0.00086027081 5.6205248e-05 -0.00059624241 -1321.8251 0 698300 -1321.8251 -1321.8251 -0.0018369172 -0.0017091307 -0.0016458034 -0.0021558176 -1321.8251 0 698303 -1321.8251 -1321.8251 -2.5021331e-05 -4.177879e-05 -3.7428547e-05 4.1433432e-06 -1321.8251 0 Loop time of 1.82868 on 1 procs for 1074 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 = -1321.79158454 -1321.82514063 -1321.82514063 Force two-norm initial, final = 8.15264 2.19561e-07 Force max component initial, final = 7.27451 5.2771e-08 Final line search alpha, max atom move = 1 5.2771e-08 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.422 | 1.422 | 1.422 | 0.0 | 77.76 Neigh | 0.16364 | 0.16364 | 0.16364 | 0.0 | 8.95 Comm | 0.06701 | 0.06701 | 0.06701 | 0.0 | 3.66 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.06 Other | | 0.1745 | | | 9.54 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: 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 = 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 : 698303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698303 -1322.2474 -1322.2474 -2028.9171 2071.7211 -2294.6434 -5863.8291 -1322.2474 0 698400 -1322.2697 -1322.2697 139.46266 -61.001223 258.19775 221.19146 -1322.2697 0 698500 -1322.2698 -1322.2698 25.690138 22.224666 19.454501 35.391249 -1322.2698 0 698600 -1322.2698 -1322.2698 -5.2567492 -2.3853946 -7.8637605 -5.5210925 -1322.2698 0 698700 -1322.2698 -1322.2698 -3.1618767 -4.4137655 -4.7675424 -0.30432214 -1322.2698 0 698800 -1322.2698 -1322.2698 -0.080990663 -0.21631559 0.071570132 -0.098226531 -1322.2698 0 698900 -1322.2698 -1322.2698 -0.038118236 -0.040307462 -0.09732367 0.023276424 -1322.2698 0 699000 -1322.2698 -1322.2698 -0.0086819572 -0.0079873926 0.0063274011 -0.02438588 -1322.2698 0 699022 -1322.2698 -1322.2698 0.00040955977 0.00056046358 0.00069320097 -2.498525e-05 -1322.2698 0 Loop time of 1.30524 on 1 procs for 719 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.24741247 -1322.26979854 -1322.26979854 Force two-norm initial, final = 6.96286 2.49554e-06 Force max component initial, final = 5.93784 7.01894e-07 Final line search alpha, max atom move = 1 7.01894e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95851 | 0.95851 | 0.95851 | 0.0 | 73.44 Neigh | 0.16509 | 0.16509 | 0.16509 | 0.0 | 12.65 Comm | 0.056508 | 0.056508 | 0.056508 | 0.0 | 4.33 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.06 Other | | 0.1241 | | | 9.51 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: 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 = 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 : 699022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699022 -1322.4876 -1322.4876 -1025.4847 2239.5934 -2241.1186 -3074.929 -1322.4876 0 699100 -1322.4938 -1322.4938 44.53937 80.293241 57.248871 -3.9240034 -1322.4938 0 699200 -1322.494 -1322.494 7.0494611 6.8449862 6.4674592 7.8359378 -1322.494 0 699300 -1322.494 -1322.494 3.5878139 6.8606809 -1.7811522 5.6839129 -1322.494 0 699400 -1322.494 -1322.494 -0.44794239 -0.86442972 -0.68701704 0.20761961 -1322.494 0 699500 -1322.494 -1322.494 -0.00096426297 -0.054759406 0.098330934 -0.046464317 -1322.494 0 699530 -1322.494 -1322.494 -0.0028946982 0.047123772 -0.03758524 -0.018222627 -1322.494 0 Loop time of 1.12303 on 1 procs for 508 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.48763845 -1322.49396423 -1322.49396423 Force two-norm initial, final = 4.57397 7.31587e-05 Force max component initial, final = 3.11305 4.76933e-05 Final line search alpha, max atom move = 1 4.76933e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7517 | 0.7517 | 0.7517 | 0.0 | 66.93 Neigh | 0.22027 | 0.22027 | 0.22027 | 0.0 | 19.61 Comm | 0.047277 | 0.047277 | 0.047277 | 0.0 | 4.21 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.05 Other | | 0.1031 | | | 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: 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 = 144 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 : 699530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699530 -1322.3959 -1322.3959 508.03851 2248.4179 -1964.4199 1240.1175 -1322.3959 0 699600 -1322.3971 -1322.3971 -24.164504 -62.538786 -12.260282 2.3055543 -1322.3971 0 699700 -1322.3971 -1322.3971 -1.307576 -1.3080479 1.8344802 -4.4491602 -1322.3971 0 699756 -1322.3971 -1322.3971 0.13593564 -0.12491537 0.4860899 0.046632391 -1322.3971 0 Loop time of 0.784937 on 1 procs for 226 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.39586653 -1322.39708004 -1322.39708004 Force two-norm initial, final = 3.29609 0.000766505 Force max component initial, final = 2.27605 0.000492162 Final line search alpha, max atom move = 1 0.000492162 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51718 | 0.51718 | 0.51718 | 0.0 | 65.89 Neigh | 0.2094 | 0.2094 | 0.2094 | 0.0 | 26.68 Comm | 0.020938 | 0.020938 | 0.020938 | 0.0 | 2.67 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.03 Other | | 0.0371 | | | 4.73 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: 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 = 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 : 699756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699756 -1321.9256 -1321.9256 2306.8301 2031.7893 -1490.3388 6379.04 -1321.9256 0 699800 -1321.9474 -1321.9474 29.648663 478.05226 -94.47879 -294.62748 -1321.9474 0 699900 -1321.9487 -1321.9487 -12.652224 -49.507401 0.89221477 10.658513 -1321.9487 0 700000 -1321.9487 -1321.9487 2.0801402 2.7215958 3.271595 0.24722984 -1321.9487 0 700100 -1321.9487 -1321.9487 -0.20690966 -0.20423471 -0.29057002 -0.12592424 -1321.9487 0 700200 -1321.9487 -1321.9487 0.12734522 0.047604433 0.086914147 0.24751709 -1321.9487 0 700300 -1321.9487 -1321.9487 0.0083573583 -0.046871624 0.023018969 0.048924729 -1321.9487 0 700400 -1321.9487 -1321.9487 -0.0050895448 -0.012431206 -0.0037989813 0.00096155274 -1321.9487 0 700500 -1321.9487 -1321.9487 8.3260036e-07 0.000192532 0.00027361197 -0.00046364617 -1321.9487 0 700600 -1321.9487 -1321.9487 1.3628275e-07 7.8506889e-07 5.5118931e-08 -4.3133958e-07 -1321.9487 0 Loop time of 1.74993 on 1 procs for 844 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 = -1321.92556473 -1321.94868112 -1321.94868112 Force two-norm initial, final = 7.22991 9.25116e-10 Force max component initial, final = 6.45776 7.94897e-10 Final line search alpha, max atom move = 1 7.94897e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3511 | 1.3511 | 1.3511 | 0.0 | 77.21 Neigh | 0.16077 | 0.16077 | 0.16077 | 0.0 | 9.19 Comm | 0.073254 | 0.073254 | 0.073254 | 0.0 | 4.19 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.06 Other | | 0.1635 | | | 9.34 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: 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 = 136 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 : 700600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700600 -1321.1454 -1321.1454 3956.5104 1637.6137 -924.61113 11156.529 -1321.1454 0 700700 -1321.2113 -1321.2113 -193.08051 59.553956 -189.51593 -449.27956 -1321.2113 0 700800 -1321.2114 -1321.2114 -30.331582 3.5773141 -30.061441 -64.510619 -1321.2114 0 700900 -1321.2114 -1321.2114 -3.4046928 2.533567 -6.9285505 -5.8190948 -1321.2114 0 701000 -1321.2114 -1321.2114 0.39755708 1.2343154 0.345964 -0.38760822 -1321.2114 0 701100 -1321.2114 -1321.2114 -0.1906157 -0.39681453 -0.17266999 -0.002362591 -1321.2114 0 701200 -1321.2114 -1321.2114 0.12243183 0.26748471 0.15529726 -0.055486482 -1321.2114 0 701243 -1321.2114 -1321.2114 0.08629554 -0.12008828 0.079516057 0.29945884 -1321.2114 0 Loop time of 1.59567 on 1 procs for 643 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 = -1321.14535018 -1321.21140633 -1321.21140633 Force two-norm initial, final = 11.9757 0.000363112 Force max component initial, final = 11.2967 0.000303197 Final line search alpha, max atom move = 1 0.000303197 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1079 | 1.1079 | 1.1079 | 0.0 | 69.43 Neigh | 0.28094 | 0.28094 | 0.28094 | 0.0 | 17.61 Comm | 0.05094 | 0.05094 | 0.05094 | 0.0 | 3.19 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.05 Other | | 0.1549 | | | 9.71 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: 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 = 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 : 701243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701243 -1320.1983 -1320.1983 4980.8866 973.87132 -491.23704 14460.026 -1320.1983 0 701300 -1320.2999 -1320.2999 -2260.104 -2676.9511 -1213.7667 -2889.5941 -1320.2999 0 701400 -1320.3028 -1320.3028 51.761257 24.058461 117.56712 13.658194 -1320.3028 0 701500 -1320.3032 -1320.3032 19.314962 43.237487 22.379072 -7.6716734 -1320.3032 0 701600 -1320.3032 -1320.3032 -2.950594 -15.678004 -1.0012113 7.8274329 -1320.3032 0 701700 -1320.3032 -1320.3032 -3.5975099 -9.9334548 -4.6302977 3.7712228 -1320.3032 0 701800 -1320.3032 -1320.3032 -0.10565274 0.35622902 -0.072651648 -0.60053559 -1320.3032 0 701900 -1320.3032 -1320.3032 -0.1110333 0.12404964 -0.46545781 0.0083082871 -1320.3032 0 702000 -1320.3032 -1320.3032 -0.0042285111 -0.0068716853 -0.025800964 0.019987116 -1320.3032 0 702100 -1320.3032 -1320.3032 -0.0033589512 -0.012206953 -0.030539366 0.032669465 -1320.3032 0 702200 -1320.3032 -1320.3032 -0.00076807027 0.0025006446 0.0037221464 -0.0085270017 -1320.3032 0 702300 -1320.3032 -1320.3032 -0.0045500478 -0.0046392767 -0.0046920122 -0.0043188545 -1320.3032 0 702370 -1320.3032 -1320.3032 -5.1244222e-06 0.00014432104 0.00023757196 -0.00039726626 -1320.3032 0 Loop time of 2.76191 on 1 procs for 1127 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.19825341 -1320.30322549 -1320.30322549 Force two-norm initial, final = 15.351 4.92769e-07 Force max component initial, final = 14.6474 4.02376e-07 Final line search alpha, max atom move = 1 4.02376e-07 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8732 | 1.8732 | 1.8732 | 0.0 | 67.82 Neigh | 0.48592 | 0.48592 | 0.48592 | 0.0 | 17.59 Comm | 0.088624 | 0.088624 | 0.088624 | 0.0 | 3.21 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.05 Other | | 0.3126 | | | 11.32 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: 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 = 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 : 702370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702370 -1319.2165 -1319.2165 5357.579 340.80447 -118.53574 15850.468 -1319.2165 0 702400 -1319.3306 -1319.3306 2405.3809 2733.0073 1909.5329 2573.6025 -1319.3306 0 702500 -1319.3389 -1319.3389 0.06622361 26.565356 -0.76428882 -25.602396 -1319.3389 0 702600 -1319.3392 -1319.3392 5.2468044 8.4365584 2.3277286 4.9761262 -1319.3392 0 702700 -1319.3392 -1319.3392 0.64405402 -4.5529121 9.6298498 -3.1447757 -1319.3392 0 702800 -1319.3392 -1319.3392 2.5257671 0.13851035 2.9015327 4.5372584 -1319.3392 0 702900 -1319.3392 -1319.3392 0.18445564 0.64961535 -0.50361908 0.40737066 -1319.3392 0 703000 -1319.3392 -1319.3392 -0.13175603 -0.18583574 0.19554047 -0.40497282 -1319.3392 0 703100 -1319.3392 -1319.3392 0.002514114 -0.012885877 -0.012371864 0.032800083 -1319.3392 0 703200 -1319.3392 -1319.3392 0.00072573321 0.00066005775 -0.00020712236 0.0017242643 -1319.3392 0 703300 -1319.3392 -1319.3392 -4.1228145e-06 9.684128e-05 1.703724e-05 -0.00012624696 -1319.3392 0 703373 -1319.3392 -1319.3392 -5.1461464e-05 -5.1785699e-05 -2.0536239e-05 -8.2062453e-05 -1319.3392 0 Loop time of 2.2761 on 1 procs for 1003 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 = -1319.21645466 -1319.33923727 -1319.33923727 Force two-norm initial, final = 16.7835 1.30494e-07 Force max component initial, final = 16.0638 8.31603e-08 Final line search alpha, max atom move = 1 8.31603e-08 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7371 | 1.7371 | 1.7371 | 0.0 | 76.32 Neigh | 0.22337 | 0.22337 | 0.22337 | 0.0 | 9.81 Comm | 0.098884 | 0.098884 | 0.098884 | 0.0 | 4.34 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.05 Other | | 0.2153 | | | 9.46 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: 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 = 203 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 : 703373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703373 -1318.2832 -1318.2832 5268.6193 -137.63965 89.120247 15854.377 -1318.2832 0 703400 -1318.3926 -1318.3926 -6.617804 -72.897365 -150.61716 203.66112 -1318.3926 0 703500 -1318.4033 -1318.4033 8.8834546 5.0372256 31.945943 -10.332805 -1318.4033 0 703600 -1318.4035 -1318.4035 31.840718 14.044262 42.364662 39.11323 -1318.4035 0 703700 -1318.4035 -1318.4035 -0.42922311 -0.22079989 3.9957207 -5.0625901 -1318.4035 0 703800 -1318.4035 -1318.4035 0.19040059 -0.27167552 1.3615892 -0.51871189 -1318.4035 0 703900 -1318.4035 -1318.4035 0.076221239 -0.028456406 0.10040514 0.15671498 -1318.4035 0 704000 -1318.4035 -1318.4035 0.039499462 0.057912515 0.098169721 -0.037583848 -1318.4035 0 704100 -1318.4035 -1318.4035 4.767588e-05 -0.00050609138 0.00068885088 -3.9731863e-05 -1318.4035 0 704200 -1318.4035 -1318.4035 -9.6309461e-07 -9.9730935e-07 -1.2767335e-06 -6.1524102e-07 -1318.4035 0 704245 -1318.4035 -1318.4035 9.8474492e-08 1.0256132e-07 8.9825751e-08 1.030364e-07 -1318.4035 0 Loop time of 2.76956 on 1 procs for 872 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.28317717 -1318.40347668 -1318.40347668 Force two-norm initial, final = 16.7734 2.40424e-10 Force max component initial, final = 16.0765 1.04474e-10 Final line search alpha, max atom move = 1 1.04474e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0629 | 2.0629 | 2.0629 | 0.0 | 74.48 Neigh | 0.30481 | 0.30481 | 0.30481 | 0.0 | 11.01 Comm | 0.10987 | 0.10987 | 0.10987 | 0.0 | 3.97 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.04 Other | | 0.2906 | | | 10.49 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 = 199 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 : 704245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704245 -1317.438 -1317.438 4885.8471 -454.98528 193.72057 14918.806 -1317.438 0 704300 -1317.5404 -1317.5404 32.521289 45.684918 -145.50932 197.38827 -1317.5404 0 704400 -1317.5435 -1317.5435 -0.71717766 -0.28874229 5.398187 -7.2609776 -1317.5435 0 704500 -1317.5435 -1317.5435 1.4327687 3.8916546 -4.9814213 5.3880728 -1317.5435 0 704600 -1317.5436 -1317.5436 2.5442184 6.0786505 -5.1548362 6.7088409 -1317.5436 0 704700 -1317.5436 -1317.5436 -2.2357385 0.0057334903 -2.5297173 -4.1832315 -1317.5436 0 704800 -1317.5436 -1317.5436 0.41653314 0.25416755 0.10153991 0.89389196 -1317.5436 0 704900 -1317.5436 -1317.5436 -0.17180176 -0.36191086 -0.38020938 0.22671496 -1317.5436 0 704996 -1317.5436 -1317.5436 -0.0095706258 -0.11856164 0.028634105 0.061215662 -1317.5436 0 Loop time of 2.11037 on 1 procs for 751 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.43796535 -1317.54355242 -1317.54355242 Force two-norm initial, final = 15.7787 0.00016272 Force max component initial, final = 15.1363 0.000120367 Final line search alpha, max atom move = 1 0.000120367 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4344 | 1.4344 | 1.4344 | 0.0 | 67.97 Neigh | 0.37095 | 0.37095 | 0.37095 | 0.0 | 17.58 Comm | 0.093096 | 0.093096 | 0.093096 | 0.0 | 4.41 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.04 Other | | 0.2109 | | | 9.99 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 = 217 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 : 704996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704996 -1317.3381 -1317.3381 1056.2639 251.06431 -348.05102 3265.7785 -1317.3381 0 705000 -1317.3397 -1317.3397 -2814.0414 -4404.4594 -4349.1016 311.43674 -1317.3397 0 705100 -1317.3437 -1317.3437 5.0510145 19.208653 -53.544762 49.489153 -1317.3437 0 705200 -1317.3437 -1317.3437 2.1821228 7.6121855 -0.14990703 -0.9159102 -1317.3437 0 705300 -1317.3437 -1317.3437 -1.8456568 -6.9184261 3.5188875 -2.1374316 -1317.3437 0 705400 -1317.3437 -1317.3437 -0.068385761 -0.075843572 -0.14021388 0.010900165 -1317.3437 0 705500 -1317.3437 -1317.3437 -0.0018760318 -0.004039311 0.0093211935 -0.010909978 -1317.3437 0 705600 -1317.3437 -1317.3437 -0.00041454195 -0.0010496045 0.00054859603 -0.00074261732 -1317.3437 0 705700 -1317.3437 -1317.3437 -4.6292897e-08 -2.1559767e-06 -4.5737047e-06 6.5908026e-06 -1317.3437 0 705727 -1317.3437 -1317.3437 -3.8991088e-09 3.1468865e-07 1.2883983e-07 -4.5522581e-07 -1317.3437 0 Loop time of 1.3462 on 1 procs for 731 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 = -1317.33811325 -1317.34368849 -1317.34368849 Force two-norm initial, final = 3.47803 1.57946e-09 Force max component initial, final = 3.31519 4.6211e-10 Final line search alpha, max atom move = 1 4.6211e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0414 | 1.0414 | 1.0414 | 0.0 | 77.36 Neigh | 0.12059 | 0.12059 | 0.12059 | 0.0 | 8.96 Comm | 0.048122 | 0.048122 | 0.048122 | 0.0 | 3.57 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.07 Other | | 0.135 | | | 10.03 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: 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 = 111 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705727 -1316.4982 -1316.4982 4424.8724 -508.26744 163.04227 13619.842 -1316.4982 0 705800 -1316.5827 -1316.5827 -80.391915 -11.868023 283.63613 -512.94385 -1316.5827 0 705900 -1316.5846 -1316.5846 -0.81557627 -0.12174389 -0.94383627 -1.3811486 -1316.5846 0 706000 -1316.5846 -1316.5846 1.5033555 4.0622876 -10.125325 10.573104 -1316.5846 0 706100 -1316.5846 -1316.5846 -1.4875026 -3.9714625 -1.5595574 1.068512 -1316.5846 0 706200 -1316.5846 -1316.5846 -0.066388017 -0.013466297 0.0056833075 -0.19138106 -1316.5846 0 706300 -1316.5846 -1316.5846 -0.016670398 -0.085489028 -0.0038232543 0.039301088 -1316.5846 0 706400 -1316.5846 -1316.5846 0.0056906004 0.070308046 -0.016985504 -0.036250741 -1316.5846 0 706500 -1316.5846 -1316.5846 -4.519418e-05 -0.00046836372 0.00036092322 -2.814204e-05 -1316.5846 0 706600 -1316.5846 -1316.5846 -1.6865353e-07 -3.2562511e-07 -8.3556142e-08 -9.6779341e-08 -1316.5846 0 706633 -1316.5846 -1316.5846 8.7617626e-08 9.5553218e-08 7.1807624e-08 9.5492036e-08 -1316.5846 0 Loop time of 1.79522 on 1 procs for 906 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.49823888 -1316.58457248 -1316.58457248 Force two-norm initial, final = 14.3902 1.78592e-10 Force max component initial, final = 13.8277 9.70677e-11 Final line search alpha, max atom move = 1 9.70677e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2335 | 1.2335 | 1.2335 | 0.0 | 68.71 Neigh | 0.30219 | 0.30219 | 0.30219 | 0.0 | 16.83 Comm | 0.11754 | 0.11754 | 0.11754 | 0.0 | 6.55 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.06 Other | | 0.1408 | | | 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: 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 = 224 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 : 706633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706633 -1315.8734 -1315.8734 3687.1563 -735.86358 161.50833 11635.824 -1315.8734 0 706700 -1315.935 -1315.935 61.352456 33.064442 25.10691 125.88602 -1315.935 0 706800 -1315.9376 -1315.9376 20.422082 6.5138041 29.238252 25.514189 -1315.9376 0 706900 -1315.9376 -1315.9376 -1.7526288 -13.162 8.3574494 -0.4533359 -1315.9376 0 707000 -1315.9376 -1315.9376 -1.8497287 -0.21706023 -2.6572233 -2.6749025 -1315.9376 0 707100 -1315.9376 -1315.9376 0.35071711 0.4251712 1.03677 -0.40978984 -1315.9376 0 707200 -1315.9376 -1315.9376 0.043538369 0.19447936 -0.51956198 0.45569773 -1315.9376 0 707300 -1315.9376 -1315.9376 0.07112596 0.13186284 -0.076659427 0.15817447 -1315.9376 0 707400 -1315.9376 -1315.9376 0.082167306 0.042252131 0.10829853 0.095951259 -1315.9376 0 707500 -1315.9376 -1315.9376 0.0013870161 0.0064213617 -0.013820264 0.011559951 -1315.9376 0 707600 -1315.9376 -1315.9376 0.004298614 0.0029911974 -0.0013867635 0.011291408 -1315.9376 0 707700 -1315.9376 -1315.9376 3.8843374e-06 -0.000101569 0.0001008093 1.2412715e-05 -1315.9376 0 707800 -1315.9376 -1315.9376 1.5194174e-06 -4.2988579e-07 5.2168331e-06 -2.2869521e-07 -1315.9376 0 707873 -1315.9376 -1315.9376 -4.1991971e-08 -6.6266155e-08 -1.193287e-07 5.9618946e-08 -1315.9376 0 Loop time of 2.60537 on 1 procs for 1240 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.87343909 -1315.93763706 -1315.93763706 Force two-norm initial, final = 12.3109 1.98753e-10 Force max component initial, final = 11.8194 1.2126e-10 Final line search alpha, max atom move = 1 1.2126e-10 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9018 | 1.9018 | 1.9018 | 0.0 | 72.99 Neigh | 0.32931 | 0.32931 | 0.32931 | 0.0 | 12.64 Comm | 0.12214 | 0.12214 | 0.12214 | 0.0 | 4.69 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.01 Modify | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.06 Other | | 0.2504 | | | 9.61 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: 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 = 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 : 707873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707873 -1315.3563 -1315.3563 3046.677 -719.70733 140.22172 9719.5165 -1315.3563 0 707900 -1315.3976 -1315.3976 118.23905 88.430064 89.896889 176.39019 -1315.3976 0 708000 -1315.4016 -1315.4016 -20.957339 72.203934 -68.24275 -66.8332 -1315.4016 0 708100 -1315.4016 -1315.4016 -3.3053093 -5.2060501 -2.9464925 -1.7633855 -1315.4016 0 708200 -1315.4016 -1315.4016 -1.1883665 -1.5983532 -1.0242027 -0.94254372 -1315.4016 0 708300 -1315.4016 -1315.4016 -1.1018854 -1.1113374 -0.75920514 -1.4351138 -1315.4016 0 708400 -1315.4016 -1315.4016 -0.16475379 0.1511022 -0.17558696 -0.4697766 -1315.4016 0 708500 -1315.4016 -1315.4016 0.11102148 0.13570627 0.090472317 0.10688587 -1315.4016 0 708600 -1315.4016 -1315.4016 0.0091138856 0.0084863511 0.0068563521 0.011998954 -1315.4016 0 708700 -1315.4016 -1315.4016 3.8218229e-06 -1.3668869e-05 -1.1888109e-05 3.7022446e-05 -1315.4016 0 708754 -1315.4016 -1315.4016 5.8124057e-07 5.4767564e-07 4.5234645e-07 7.4369964e-07 -1315.4016 0 Loop time of 2.48618 on 1 procs for 881 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.35633613 -1315.40164225 -1315.40164225 Force two-norm initial, final = 10.2867 1.06973e-09 Force max component initial, final = 9.87731 7.55773e-10 Final line search alpha, max atom move = 1 7.55773e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9233 | 1.9233 | 1.9233 | 0.0 | 77.36 Neigh | 0.23381 | 0.23381 | 0.23381 | 0.0 | 9.40 Comm | 0.097143 | 0.097143 | 0.097143 | 0.0 | 3.91 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.04 Other | | 0.2307 | | | 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: 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 = 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 : 708754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708754 -1314.9424 -1314.9424 2416.7426 -647.62083 102.60752 7795.2412 -1314.9424 0 708800 -1314.9706 -1314.9706 328.25219 -300.35897 390.41172 894.70383 -1314.9706 0 708900 -1314.972 -1314.972 13.506074 -3.3650025 19.614666 24.268557 -1314.972 0 709000 -1314.972 -1314.972 -7.6197777 -2.1104568 -11.104142 -9.6447345 -1314.972 0 709100 -1314.972 -1314.972 5.1880528 6.9984018 1.9048388 6.6609179 -1314.972 0 709200 -1314.972 -1314.972 -2.3549108 -1.9625418 -1.0758706 -4.0263201 -1314.972 0 709300 -1314.972 -1314.972 0.021469669 0.10608484 -0.10752574 0.065849913 -1314.972 0 709400 -1314.972 -1314.972 0.028491136 -0.020554739 0.078275547 0.027752599 -1314.972 0 709473 -1314.972 -1314.972 0.00048915272 0.025921774 0.060387447 -0.084841763 -1314.972 0 Loop time of 1.91841 on 1 procs for 719 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 = -1314.94240991 -1314.97201359 -1314.97201359 Force two-norm initial, final = 8.25424 0.000113741 Force max component initial, final = 7.92483 8.62523e-05 Final line search alpha, max atom move = 1 8.62523e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3069 | 1.3069 | 1.3069 | 0.0 | 68.12 Neigh | 0.34855 | 0.34855 | 0.34855 | 0.0 | 18.17 Comm | 0.065787 | 0.065787 | 0.065787 | 0.0 | 3.43 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.011477 | 0.011477 | 0.011477 | 0.0 | 0.60 Other | | 0.1855 | | | 9.67 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: 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 = 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 : 709473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709473 -1314.6274 -1314.6274 1781.7534 -614.72039 67.515498 5892.4652 -1314.6274 0 709500 -1314.6433 -1314.6433 58.731355 20.33946 169.61375 -13.759147 -1314.6433 0 709600 -1314.6446 -1314.6446 -30.064357 -7.8673785 -71.350639 -10.975055 -1314.6446 0 709700 -1314.6446 -1314.6446 1.0799577 8.5620369 -1.6599896 -3.6621744 -1314.6446 0 709800 -1314.6446 -1314.6446 2.2746516 8.4041776 -3.4595617 1.8793387 -1314.6446 0 709900 -1314.6446 -1314.6446 0.34170328 0.74730924 0.18659865 0.091201956 -1314.6446 0 710000 -1314.6446 -1314.6446 0.036320305 0.37483335 0.071744313 -0.33761675 -1314.6446 0 710100 -1314.6446 -1314.6446 -0.0013730017 0.08234806 -0.20829123 0.12182416 -1314.6446 0 710200 -1314.6446 -1314.6446 -0.35755095 -0.59813463 -0.18631773 -0.2882005 -1314.6446 0 710300 -1314.6446 -1314.6446 -0.111731 -0.054205806 -0.18256776 -0.098419442 -1314.6446 0 710400 -1314.6446 -1314.6446 -0.16410931 -0.11746208 -0.15548232 -0.21938353 -1314.6446 0 710500 -1314.6446 -1314.6446 -0.010099695 -0.01003509 -0.027234503 0.0069705082 -1314.6446 0 710600 -1314.6446 -1314.6446 0.00010193778 0.00017600477 0.00026932134 -0.00013951277 -1314.6446 0 710700 -1314.6446 -1314.6446 -1.6178687e-07 -1.6259894e-06 3.2614021e-06 -2.1207733e-06 -1314.6446 0 710771 -1314.6446 -1314.6446 8.0762171e-07 -1.2025482e-07 -6.9606124e-07 3.2391812e-06 -1314.6446 0 Loop time of 2.98594 on 1 procs for 1298 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.62736141 -1314.64463194 -1314.64463194 Force two-norm initial, final = 6.25267 3.42186e-09 Force max component initial, final = 5.99229 3.29405e-09 Final line search alpha, max atom move = 1 3.29405e-09 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2373 | 2.2373 | 2.2373 | 0.0 | 74.93 Neigh | 0.39277 | 0.39277 | 0.39277 | 0.0 | 13.15 Comm | 0.12473 | 0.12473 | 0.12473 | 0.0 | 4.18 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.01 Modify | 0.010132 | 0.010132 | 0.010132 | 0.0 | 0.34 Other | | 0.2207 | | | 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: 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 = 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 : 710771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710771 -1314.4065 -1314.4065 1291.9644 -377.4799 78.810199 4174.5629 -1314.4065 0 710800 -1314.4145 -1314.4145 105.4389 203.393 27.678507 85.24518 -1314.4145 0 710900 -1314.4151 -1314.4151 -11.588058 -11.46427 -4.9356367 -18.364268 -1314.4151 0 711000 -1314.4152 -1314.4152 -0.99145285 -6.7854182 -1.2322494 5.043309 -1314.4152 0 711100 -1314.4152 -1314.4152 -5.5948185 -9.2004723 -3.8338015 -3.7501818 -1314.4152 0 711200 -1314.4152 -1314.4152 0.0039444818 0.0040618451 0.0078835263 -0.00011192593 -1314.4152 0 711278 -1314.4152 -1314.4152 0.018626758 -0.00086673696 0.016211149 0.040535863 -1314.4152 0 Loop time of 1.2346 on 1 procs for 507 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.4065033 -1314.41517411 -1314.41517411 Force two-norm initial, final = 4.42064 4.45736e-05 Force max component initial, final = 4.24629 4.12325e-05 Final line search alpha, max atom move = 1 4.12325e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75551 | 0.75551 | 0.75551 | 0.0 | 61.20 Neigh | 0.32447 | 0.32447 | 0.32447 | 0.0 | 26.28 Comm | 0.037039 | 0.037039 | 0.037039 | 0.0 | 3.00 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.05 Other | | 0.1169 | | | 9.47 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: 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 = 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 : 711278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711278 -1314.2768 -1314.2768 774.81503 -191.04619 70.650178 2444.8411 -1314.2768 0 711300 -1314.2795 -1314.2795 49.244856 -403.19347 450.08827 100.83977 -1314.2795 0 711400 -1314.2798 -1314.2798 -147.39877 -160.7021 -266.13249 -15.36171 -1314.2798 0 711500 -1314.2798 -1314.2798 -2.2273102 -4.3829572 -2.2204255 -0.078547893 -1314.2798 0 711600 -1314.2798 -1314.2798 0.53377551 0.79277091 0.0087816658 0.79977395 -1314.2798 0 711700 -1314.2798 -1314.2798 0.19797652 0.2375864 0.14923804 0.20710511 -1314.2798 0 711782 -1314.2798 -1314.2798 -0.069311656 -0.051442852 -0.10235799 -0.054134125 -1314.2798 0 Loop time of 1.18516 on 1 procs for 504 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.27681766 -1314.27983929 -1314.27983929 Force two-norm initial, final = 2.5867 0.000131253 Force max component initial, final = 2.48728 0.000104145 Final line search alpha, max atom move = 1 0.000104145 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86159 | 0.86159 | 0.86159 | 0.0 | 72.70 Neigh | 0.15565 | 0.15565 | 0.15565 | 0.0 | 13.13 Comm | 0.04556 | 0.04556 | 0.04556 | 0.0 | 3.84 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.05 Other | | 0.1216 | | | 10.26 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: 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 = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711782 -1314.2372 -1314.2372 223.87727 -71.194413 0.9879247 741.83829 -1314.2372 0 711800 -1314.2374 -1314.2374 -5.267532 -79.812244 29.2376 34.772048 -1314.2374 0 711900 -1314.2375 -1314.2375 13.305003 29.305617 6.6336417 3.9757519 -1314.2375 0 712000 -1314.2375 -1314.2375 -0.037623518 0.17698452 -0.68990191 0.40004684 -1314.2375 0 712100 -1314.2375 -1314.2375 -0.29149939 -0.15202747 -0.077471274 -0.64499942 -1314.2375 0 712200 -1314.2375 -1314.2375 -0.03801227 -0.023297997 -0.037833772 -0.052905042 -1314.2375 0 712300 -1314.2375 -1314.2375 -0.0075340063 -0.0099865522 0.015123647 -0.027739113 -1314.2375 0 712400 -1314.2375 -1314.2375 -0.00080643076 -0.001570225 0.0089459554 -0.0097950227 -1314.2375 0 712500 -1314.2375 -1314.2375 -1.9115645e-06 1.4209022e-05 9.271422e-06 -2.9215138e-05 -1314.2375 0 712581 -1314.2375 -1314.2375 -3.2735573e-06 -8.2707975e-07 -2.6581199e-06 -6.3354722e-06 -1314.2375 0 Loop time of 1.51773 on 1 procs for 799 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.23716791 -1314.23746146 -1314.23746146 Force two-norm initial, final = 0.786816 7.06844e-09 Force max component initial, final = 0.754796 6.44614e-09 Final line search alpha, max atom move = 1 6.44614e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1847 | 1.1847 | 1.1847 | 0.0 | 78.06 Neigh | 0.099555 | 0.099555 | 0.099555 | 0.0 | 6.56 Comm | 0.053803 | 0.053803 | 0.053803 | 0.0 | 3.54 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.07 Other | | 0.1784 | | | 11.75 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: 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 = 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 : 712581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712581 -1314.2871 -1314.2871 -216.72746 160.7385 10.947309 -821.86817 -1314.2871 0 712600 -1314.2874 -1314.2874 -160.97894 -173.67223 -14.993849 -294.27073 -1314.2874 0 712700 -1314.2875 -1314.2875 -20.268883 -35.465312 -31.276301 5.9349629 -1314.2875 0 712800 -1314.2875 -1314.2875 0.30128993 1.2555394 -1.8234015 1.4717318 -1314.2875 0 712900 -1314.2875 -1314.2875 -0.57605613 -0.51794639 -0.53316606 -0.67705595 -1314.2875 0 713000 -1314.2875 -1314.2875 0.042949979 -0.032455349 -0.037201442 0.19850673 -1314.2875 0 713100 -1314.2875 -1314.2875 0.00021386092 0.0014215762 -0.0011945945 0.00041460103 -1314.2875 0 713200 -1314.2875 -1314.2875 -3.9911124e-05 -2.620533e-05 -4.1087426e-05 -5.2440616e-05 -1314.2875 0 713300 -1314.2875 -1314.2875 1.220006e-06 7.9100405e-06 -2.1331673e-06 -2.1168551e-06 -1314.2875 0 713400 -1314.2875 -1314.2875 5.7571588e-08 -1.6009185e-08 -8.3714625e-09 1.9709541e-07 -1314.2875 0 713441 -1314.2875 -1314.2875 -6.1501455e-09 -7.3665818e-09 5.8583133e-09 -1.6942168e-08 -1314.2875 0 Loop time of 1.95174 on 1 procs for 860 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.28709287 -1314.2874689 -1314.2874689 Force two-norm initial, final = 0.884571 2.94209e-11 Force max component initial, final = 0.83625 1.72387e-11 Final line search alpha, max atom move = 1 1.72387e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5448 | 1.5448 | 1.5448 | 0.0 | 79.15 Neigh | 0.11493 | 0.11493 | 0.11493 | 0.0 | 5.89 Comm | 0.081444 | 0.081444 | 0.081444 | 0.0 | 4.17 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.06 Other | | 0.2092 | | | 10.72 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: 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 = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713441 -1314.4264 -1314.4264 -770.89781 216.3126 -68.711468 -2460.2946 -1314.4264 0 713500 -1314.4295 -1314.4295 24.158516 -35.396596 2.1439922 105.72815 -1314.4295 0 713600 -1314.4296 -1314.4296 7.5941007 10.010861 3.2857288 9.4857124 -1314.4296 0 713700 -1314.4296 -1314.4296 -0.28378456 -0.47331261 0.0070035201 -0.38504459 -1314.4296 0 713800 -1314.4296 -1314.4296 -3.0816172 -2.7911894 -2.8832925 -3.5703697 -1314.4296 0 713900 -1314.4296 -1314.4296 0.017721394 0.034495275 0.036150552 -0.017481645 -1314.4296 0 714000 -1314.4296 -1314.4296 0.014415991 0.0038833151 0.020943227 0.01842143 -1314.4296 0 714100 -1314.4296 -1314.4296 1.7784816e-05 -0.0044781048 -0.00165761 0.0061890693 -1314.4296 0 714200 -1314.4296 -1314.4296 -2.6389778e-05 -3.4492332e-05 -1.7796391e-05 -2.688061e-05 -1314.4296 0 714230 -1314.4296 -1314.4296 -4.7487417e-08 1.8463837e-07 7.3364858e-08 -4.0046548e-07 -1314.4296 0 Loop time of 1.93966 on 1 procs for 789 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 = -1314.42638621 -1314.4296211 -1314.4296211 Force two-norm initial, final = 2.60474 4.86499e-10 Force max component initial, final = 2.50327 4.07458e-10 Final line search alpha, max atom move = 1 4.07458e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4944 | 1.4944 | 1.4944 | 0.0 | 77.05 Neigh | 0.16828 | 0.16828 | 0.16828 | 0.0 | 8.68 Comm | 0.089706 | 0.089706 | 0.089706 | 0.0 | 4.62 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.05 Other | | 0.186 | | | 9.59 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: 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 = 130 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 : 714230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714230 -1314.6573 -1314.6573 -1224.6205 378.91174 -53.231353 -3999.5418 -1314.6573 0 714300 -1314.6659 -1314.6659 -549.47041 -497.07427 -404.24501 -747.09196 -1314.6659 0 714400 -1314.666 -1314.666 22.605366 -14.923781 57.047848 25.692032 -1314.666 0 714500 -1314.666 -1314.666 7.0393916 0.089358562 8.7015708 12.327245 -1314.666 0 714600 -1314.666 -1314.666 0.53893442 2.7148943 2.4878379 -3.5859289 -1314.666 0 714700 -1314.666 -1314.666 -0.095135495 0.5630359 -0.37202935 -0.47641304 -1314.666 0 714800 -1314.666 -1314.666 0.015030406 -0.087164141 0.12939923 0.0028561322 -1314.666 0 714900 -1314.666 -1314.666 -0.024824053 0.17912787 0.10912459 -0.36272461 -1314.666 0 714958 -1314.666 -1314.666 -0.00087592493 -0.0017350948 -0.0026767627 0.0017840827 -1314.666 0 Loop time of 1.49219 on 1 procs for 728 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 = -1314.65730038 -1314.66604028 -1314.66604028 Force two-norm initial, final = 4.23684 2.18812e-05 Force max component initial, final = 4.06895 3.97111e-06 Final line search alpha, max atom move = 1 3.97111e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1686 | 1.1686 | 1.1686 | 0.0 | 78.31 Neigh | 0.14576 | 0.14576 | 0.14576 | 0.0 | 9.77 Comm | 0.050219 | 0.050219 | 0.050219 | 0.0 | 3.37 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.06 Other | | 0.1266 | | | 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: 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 = 132 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714958 -1314.9833 -1314.9833 -1728.8429 453.87326 -97.131946 -5543.2701 -1314.9833 0 715000 -1314.9993 -1314.9993 -303.21541 317.22156 -578.22423 -648.64356 -1314.9993 0 715100 -1315.0003 -1315.0003 -85.376009 -185.78505 -89.509577 19.166597 -1315.0003 0 715200 -1315.0004 -1315.0004 -8.7271993 -6.2532768 -12.06008 -7.8682406 -1315.0004 0 715300 -1315.0004 -1315.0004 -0.92085503 -0.25536663 -0.51626155 -1.9909369 -1315.0004 0 715400 -1315.0004 -1315.0004 -0.33178523 -0.15922043 -0.28460003 -0.55153523 -1315.0004 0 715500 -1315.0004 -1315.0004 -0.22148779 -0.44482004 -0.14478602 -0.074857301 -1315.0004 0 715600 -1315.0004 -1315.0004 -0.28365931 -0.39839419 -0.25435068 -0.19823306 -1315.0004 0 715700 -1315.0004 -1315.0004 -0.2994607 -0.30161923 -0.34416236 -0.25260052 -1315.0004 0 715800 -1315.0004 -1315.0004 -5.1644659e-05 -0.00037400792 -0.00037693138 0.00059600533 -1315.0004 0 715900 -1315.0004 -1315.0004 0.00015523578 0.00011978689 0.00018552343 0.00016039701 -1315.0004 0 716000 -1315.0004 -1315.0004 -4.5673388e-06 -7.1696523e-06 -2.5278137e-06 -4.0045505e-06 -1315.0004 0 716024 -1315.0004 -1315.0004 3.2903232e-07 7.2585837e-07 1.5361199e-07 1.0762659e-07 -1315.0004 0 Loop time of 2.45476 on 1 procs for 1066 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.98330156 -1315.00038302 -1315.00038302 Force two-norm initial, final = 5.86601 8.25441e-10 Force max component initial, final = 5.63847 7.38124e-10 Final line search alpha, max atom move = 1 7.38124e-10 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9644 | 1.9644 | 1.9644 | 0.0 | 80.02 Neigh | 0.20464 | 0.20464 | 0.20464 | 0.0 | 8.34 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 4.09 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.01 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.05 Other | | 0.1837 | | | 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: 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 = 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 : 716024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716024 -1315.4086 -1315.4086 -2190.3954 550.64958 -111.1255 -7010.7104 -1315.4086 0 716100 -1315.4363 -1315.4363 -0.86686281 -87.165616 81.631605 2.9334227 -1315.4363 0 716200 -1315.4368 -1315.4368 5.9251394 8.188164 9.6002127 -0.012958521 -1315.4368 0 716300 -1315.4368 -1315.4368 0.3124628 0.74023586 1.0971901 -0.90003753 -1315.4368 0 716400 -1315.4368 -1315.4368 0.47309034 0.65904873 0.21465805 0.54556426 -1315.4368 0 716500 -1315.4368 -1315.4368 -2.0969682 1.2718053 -3.4085905 -4.1541194 -1315.4368 0 716600 -1315.4368 -1315.4368 -0.001636633 -0.010317273 0.02014554 -0.014738165 -1315.4368 0 716700 -1315.4368 -1315.4368 -1.8655939e-06 -2.1523414e-05 1.5838112e-05 8.8520171e-08 -1315.4368 0 716800 -1315.4368 -1315.4368 -8.1265352e-07 -3.0742722e-07 -1.4641669e-06 -6.6636646e-07 -1315.4368 0 716827 -1315.4368 -1315.4368 3.3186091e-08 1.6420667e-08 1.1880849e-08 7.1256757e-08 -1315.4368 0 Loop time of 1.88949 on 1 procs for 803 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.4085605 -1315.43676391 -1315.43676391 Force two-norm initial, final = 7.42047 1.44863e-10 Force max component initial, final = 7.12933 7.24622e-11 Final line search alpha, max atom move = 1 7.24622e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4158 | 1.4158 | 1.4158 | 0.0 | 74.93 Neigh | 0.20303 | 0.20303 | 0.20303 | 0.0 | 10.74 Comm | 0.05913 | 0.05913 | 0.05913 | 0.0 | 3.13 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.05 Other | | 0.2103 | | | 11.13 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: 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 = 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 : 716827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716827 -1315.9382 -1315.9382 -2673.0628 587.63009 -138.80035 -8468.0182 -1315.9382 0 716900 -1315.9796 -1315.9796 -57.907822 190.14478 -335.95327 -27.914975 -1315.9796 0 717000 -1315.9801 -1315.9801 3.3638054 -5.4807029 13.976769 1.59535 -1315.9801 0 717100 -1315.9801 -1315.9801 0.046103572 6.1197855 -5.8837182 -0.097756553 -1315.9801 0 717200 -1315.9801 -1315.9801 -2.3142357 1.0196584 5.9154647 -13.87783 -1315.9801 0 717300 -1315.9801 -1315.9801 0.90465751 -0.26442058 1.4525293 1.5258638 -1315.9801 0 717400 -1315.9801 -1315.9801 -0.45294583 -0.6568119 -0.85057249 0.14854688 -1315.9801 0 717500 -1315.9801 -1315.9801 -0.037449025 0.059099566 -0.13876935 -0.03267729 -1315.9801 0 717600 -1315.9801 -1315.9801 -0.0001011534 -0.0010270554 0.0032953683 -0.0025717731 -1315.9801 0 717700 -1315.9801 -1315.9801 2.2688965e-07 6.1875676e-08 2.5028929e-07 3.6850397e-07 -1315.9801 0 717725 -1315.9801 -1315.9801 1.6897038e-07 3.309453e-08 4.5821142e-08 4.2799546e-07 -1315.9801 0 Loop time of 1.62404 on 1 procs for 898 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 = -1315.93822556 -1315.98013492 -1315.98013492 Force two-norm initial, final = 8.95981 5.61137e-10 Force max component initial, final = 8.60854 4.35098e-10 Final line search alpha, max atom move = 1 4.35098e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1439 | 1.1439 | 1.1439 | 0.0 | 70.44 Neigh | 0.28098 | 0.28098 | 0.28098 | 0.0 | 17.30 Comm | 0.061379 | 0.061379 | 0.061379 | 0.0 | 3.78 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.06 Other | | 0.1365 | | | 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: 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 = 227 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 : 717725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717725 -1316.5757 -1316.5757 -3168.7914 550.45977 -141.85622 -9914.9777 -1316.5757 0 717800 -1316.6325 -1316.6325 671.69123 1056.2055 631.49097 327.3772 -1316.6325 0 717900 -1316.634 -1316.634 -127.33811 -85.930977 -126.46814 -169.61522 -1316.634 0 718000 -1316.6341 -1316.6341 -14.360145 0.48681404 -42.173626 -1.3936237 -1316.6341 0 718100 -1316.6341 -1316.6341 -0.42149489 -2.1347867 1.5558524 -0.68555031 -1316.6341 0 718200 -1316.6341 -1316.6341 -0.39081926 0.37268213 -1.2311899 -0.31395002 -1316.6341 0 718300 -1316.6341 -1316.6341 -0.42747626 -0.36566112 -0.34454798 -0.57221968 -1316.6341 0 718400 -1316.6341 -1316.6341 -0.4522426 -0.0072804462 -0.42905429 -0.92039305 -1316.6341 0 718500 -1316.6341 -1316.6341 0.1436985 0.12428668 0.021840802 0.28496801 -1316.6341 0 718600 -1316.6341 -1316.6341 0.00025273638 0.0010914962 -0.00060923937 0.00027595226 -1316.6341 0 718700 -1316.6341 -1316.6341 2.6330954e-06 -3.9447716e-06 -7.2251812e-08 1.191631e-05 -1316.6341 0 718716 -1316.6341 -1316.6341 6.4803656e-06 1.4625984e-05 1.2169776e-05 -7.3546638e-06 -1316.6341 0 Loop time of 2.10298 on 1 procs for 991 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 = -1316.57570685 -1316.6340948 -1316.6340948 Force two-norm initial, final = 10.4817 2.6141e-08 Force max component initial, final = 10.0756 1.48555e-08 Final line search alpha, max atom move = 1 1.48555e-08 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5529 | 1.5529 | 1.5529 | 0.0 | 73.84 Neigh | 0.26487 | 0.26487 | 0.26487 | 0.0 | 12.60 Comm | 0.094197 | 0.094197 | 0.094197 | 0.0 | 4.48 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.05 Other | | 0.1896 | | | 9.02 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: 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 = 183 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 : 718716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718716 -1317.3229 -1317.3229 -3623.867 437.79907 -100.20217 -11209.198 -1317.3229 0 718800 -1317.3989 -1317.3989 -193.68524 73.568628 -86.264843 -568.35952 -1317.3989 0 718900 -1317.3994 -1317.3994 -15.338103 -18.00918 18.469738 -46.474867 -1317.3994 0 719000 -1317.3995 -1317.3995 1.9966259 -1.9506802 9.4678009 -1.5272429 -1317.3995 0 719100 -1317.3995 -1317.3995 -15.119639 -38.80525 -0.37782161 -6.1758467 -1317.3995 0 719200 -1317.3995 -1317.3995 0.3145532 1.4846974 -1.1296811 0.58864332 -1317.3995 0 719300 -1317.3995 -1317.3995 0.14208031 -0.13889985 0.60977352 -0.044632744 -1317.3995 0 719400 -1317.3995 -1317.3995 -0.00026314035 -0.00071643719 -0.00069024108 0.00061725721 -1317.3995 0 719446 -1317.3995 -1317.3995 1.4733291e-06 0.00014178734 5.0131091e-05 -0.00018749844 -1317.3995 0 Loop time of 1.59847 on 1 procs for 730 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.32290253 -1317.39947201 -1317.39947201 Force two-norm initial, final = 11.8453 2.46768e-07 Force max component initial, final = 11.3857 1.90454e-07 Final line search alpha, max atom move = 1 1.90454e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0318 | 1.0318 | 1.0318 | 0.0 | 64.55 Neigh | 0.3781 | 0.3781 | 0.3781 | 0.0 | 23.65 Comm | 0.057736 | 0.057736 | 0.057736 | 0.0 | 3.61 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.05 Other | | 0.1298 | | | 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: 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 = 290 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 : 719446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719446 -1318.1767 -1318.1767 -3993.4512 333.09933 -24.20446 -12289.249 -1318.1767 0 719500 -1318.2661 -1318.2661 -209.82756 -195.20191 -171.34612 -262.93465 -1318.2661 0 719600 -1318.271 -1318.271 -19.123339 -73.591336 -26.2433 42.46462 -1318.271 0 719700 -1318.2711 -1318.2711 34.60536 27.772114 25.3866 50.657367 -1318.2711 0 719800 -1318.2711 -1318.2711 1.964386 1.2235958 2.7299715 1.9395906 -1318.2711 0 719900 -1318.2711 -1318.2711 -0.49731526 -0.28780526 -1.5792191 0.3750786 -1318.2711 0 720000 -1318.2711 -1318.2711 0.33259279 0.40332852 0.20335065 0.39109921 -1318.2711 0 720095 -1318.2711 -1318.2711 0.10112821 0.30420879 -0.15134559 0.15052144 -1318.2711 0 Loop time of 1.43408 on 1 procs for 649 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.17667787 -1318.2711412 -1318.2711412 Force two-norm initial, final = 12.9891 0.000378205 Force max component initial, final = 12.4763 0.00030864 Final line search alpha, max atom move = 1 0.00030864 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95783 | 0.95783 | 0.95783 | 0.0 | 66.79 Neigh | 0.31812 | 0.31812 | 0.31812 | 0.0 | 22.18 Comm | 0.050902 | 0.050902 | 0.050902 | 0.0 | 3.55 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.05 Other | | 0.1063 | | | 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: 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 = 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 : 720095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720095 -1319.1199 -1319.1199 -4337.522 65.269167 69.853199 -13147.688 -1319.1199 0 720100 -1319.1895 -1319.1895 -5425.6779 -3374.9391 -3293.8647 -9608.23 -1319.1895 0 720200 -1319.2272 -1319.2272 192.56502 135.66534 70.103906 371.92581 -1319.2272 0 720300 -1319.2288 -1319.2288 -2.8754596 26.589543 -9.4843445 -25.731578 -1319.2288 0 720400 -1319.2288 -1319.2288 2.7425685 5.3992265 3.3874953 -0.55901624 -1319.2288 0 720500 -1319.2288 -1319.2288 -0.80484328 -0.17664096 -4.2998543 2.0619655 -1319.2288 0 720600 -1319.2288 -1319.2288 -0.61266674 -0.73134748 -0.46072606 -0.64592666 -1319.2288 0 720700 -1319.2288 -1319.2288 -0.083030704 -0.0033362594 0.00052945117 -0.2462853 -1319.2288 0 720800 -1319.2288 -1319.2288 -0.00013787728 -0.00010244576 -6.1600911e-05 -0.00024958517 -1319.2288 0 720900 -1319.2288 -1319.2288 -1.1937215e-08 -1.5704893e-05 1.7045063e-05 -1.3759826e-06 -1319.2288 0 720952 -1319.2288 -1319.2288 -1.3781672e-07 -2.3558932e-07 -1.0421233e-07 -7.36485e-08 -1319.2288 0 Loop time of 2.61578 on 1 procs for 857 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 = -1319.11987772 -1319.22882603 -1319.22882603 Force two-norm initial, final = 13.8917 4.61215e-10 Force max component initial, final = 13.3404 2.38879e-10 Final line search alpha, max atom move = 1 2.38879e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8525 | 1.8525 | 1.8525 | 0.0 | 70.82 Neigh | 0.43589 | 0.43589 | 0.43589 | 0.0 | 16.66 Comm | 0.13194 | 0.13194 | 0.13194 | 0.0 | 5.04 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.04 Other | | 0.1942 | | | 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: 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 = 246 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 : 720952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720952 -1320.1144 -1320.1144 -4479.264 -376.24642 180.3818 -13241.927 -1320.1144 0 721000 -1320.2207 -1320.2207 593.45655 -75.322296 1375.0865 480.60546 -1320.2207 0 721100 -1320.2281 -1320.2281 -21.282929 -25.198492 -66.418281 27.767988 -1320.2281 0 721200 -1320.2283 -1320.2283 99.859599 64.357299 111.50418 123.71732 -1320.2283 0 721300 -1320.2283 -1320.2283 -4.7435522 -12.676498 10.900993 -12.455152 -1320.2283 0 721400 -1320.2283 -1320.2283 0.18274558 0.052642803 1.0149456 -0.51935169 -1320.2283 0 721500 -1320.2283 -1320.2283 -0.010148384 0.086808328 -0.23225508 0.1150016 -1320.2283 0 721585 -1320.2283 -1320.2283 0.018287914 0.07165315 0.019527495 -0.036316903 -1320.2283 0 Loop time of 1.46955 on 1 procs for 633 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.11441701 -1320.22827595 -1320.22827595 Force two-norm initial, final = 14.0137 8.4339e-05 Force max component initial, final = 13.4283 7.26116e-05 Final line search alpha, max atom move = 1 7.26116e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0328 | 1.0328 | 1.0328 | 0.0 | 70.28 Neigh | 0.27673 | 0.27673 | 0.27673 | 0.0 | 18.83 Comm | 0.050154 | 0.050154 | 0.050154 | 0.0 | 3.41 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.05 Other | | 0.1089 | | | 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: 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 = 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 : 721585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721585 -1321.0903 -1321.0903 -4361.9444 -946.84371 425.03927 -12564.029 -1321.0903 0 721600 -1321.1786 -1321.1786 254.7804 1313.4251 -1518.4295 969.34557 -1321.1786 0 721700 -1321.1932 -1321.1932 42.439173 -59.423265 136.34476 50.396024 -1321.1932 0 721800 -1321.1936 -1321.1936 31.553678 78.17551 13.259956 3.2255671 -1321.1936 0 721900 -1321.1936 -1321.1936 0.82175866 1.9672892 -4.6047525 5.1027392 -1321.1936 0 722000 -1321.1937 -1321.1937 -1.806113 -2.0515834 -3.2752842 -0.091471273 -1321.1937 0 722100 -1321.1937 -1321.1937 -1.0137432 -0.62910954 -1.8562919 -0.55582813 -1321.1937 0 722200 -1321.1937 -1321.1937 0.064148713 0.29491745 -0.55396456 0.45149325 -1321.1937 0 722300 -1321.1937 -1321.1937 0.09368285 -0.44131439 -0.44674225 1.1691052 -1321.1937 0 722400 -1321.1937 -1321.1937 0.0023207975 0.028941231 -0.012024642 -0.0099541968 -1321.1937 0 722500 -1321.1937 -1321.1937 -0.00062861779 -0.0015302367 0.00032078214 -0.0006763988 -1321.1937 0 722600 -1321.1937 -1321.1937 -9.685458e-07 6.6626111e-07 -3.181011e-06 -3.9088754e-07 -1321.1937 0 722631 -1321.1937 -1321.1937 -8.7197353e-07 -4.9132925e-06 -3.4578948e-06 5.7552667e-06 -1321.1937 0 Loop time of 2.39882 on 1 procs for 1046 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.09030968 -1321.19365481 -1321.19365481 Force two-norm initial, final = 13.3379 8.44496e-09 Force max component initial, final = 12.7336 5.83348e-09 Final line search alpha, max atom move = 1 5.83348e-09 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7557 | 1.7557 | 1.7557 | 0.0 | 73.19 Neigh | 0.32325 | 0.32325 | 0.32325 | 0.0 | 13.48 Comm | 0.091441 | 0.091441 | 0.091441 | 0.0 | 3.81 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0013473 | 0.0013473 | 0.0013473 | 0.0 | 0.06 Other | | 0.2268 | | | 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: 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 = 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 : 722631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722631 -1321.9414 -1321.9414 -3712.8029 -1508.8244 901.39329 -10530.977 -1321.9414 0 722700 -1322.0123 -1322.0123 -79.60549 567.19418 -276.93693 -529.07372 -1322.0123 0 722800 -1322.0144 -1322.0144 -13.009555 -19.016528 -12.496295 -7.5158424 -1322.0144 0 722900 -1322.0144 -1322.0144 -1.8561771 -4.1889755 -3.0394298 1.6598739 -1322.0144 0 723000 -1322.0144 -1322.0144 -0.86611207 -1.5207716 -1.3662072 0.28864254 -1322.0144 0 723100 -1322.0144 -1322.0144 1.4382923 2.5883365 -0.24325168 1.9697922 -1322.0144 0 723200 -1322.0144 -1322.0144 0.12553152 0.44904455 0.020635994 -0.093085994 -1322.0144 0 723300 -1322.0144 -1322.0144 -0.044088336 0.081867403 -0.1006075 -0.11352491 -1322.0144 0 723400 -1322.0144 -1322.0144 0.018028011 -0.068057772 0.099961028 0.022180777 -1322.0144 0 723500 -1322.0144 -1322.0144 -2.7816944e-06 0.00090226663 -0.00065870953 -0.00025190218 -1322.0144 0 723600 -1322.0144 -1322.0144 -1.1041345e-05 2.1803318e-05 5.8933203e-05 -0.00011386055 -1322.0144 0 723700 -1322.0144 -1322.0144 2.6719119e-07 1.3486789e-06 -5.0156339e-07 -4.5541891e-08 -1322.0144 0 723785 -1322.0144 -1322.0144 4.0780517e-08 4.6097567e-08 3.9106022e-08 3.7137963e-08 -1322.0144 0 Loop time of 2.62403 on 1 procs for 1154 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 = -1321.94144711 -1322.01444557 -1322.01444557 Force two-norm initial, final = 11.2986 9.82027e-11 Force max component initial, final = 10.6674 4.66727e-11 Final line search alpha, max atom move = 1 4.66727e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0021 | 2.0021 | 2.0021 | 0.0 | 76.30 Neigh | 0.23947 | 0.23947 | 0.23947 | 0.0 | 9.13 Comm | 0.10439 | 0.10439 | 0.10439 | 0.0 | 3.98 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.06 Other | | 0.2763 | | | 10.53 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: 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 = 190 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 : 723785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723785 -1322.534 -1322.534 -2565.1359 -2060.882 1488.1224 -7122.648 -1322.534 0 723800 -1322.5616 -1322.5616 -760.57361 -2254.668 -73.152183 46.099294 -1322.5616 0 723900 -1322.5667 -1322.5667 87.002884 -5.0595112 233.31754 32.750623 -1322.5667 0 724000 -1322.567 -1322.567 1.5079047 -1.6632232 -44.538382 50.725319 -1322.567 0 724100 -1322.567 -1322.567 -2.0647353 3.5095081 -4.1209705 -5.5827435 -1322.567 0 724200 -1322.567 -1322.567 -0.072831138 0.036398512 -0.05054721 -0.20434472 -1322.567 0 724300 -1322.567 -1322.567 -0.015933658 -0.12157444 0.082254139 -0.0084806747 -1322.567 0 724400 -1322.567 -1322.567 0.0048676388 -0.0038357696 0.0082419896 0.010196696 -1322.567 0 724500 -1322.567 -1322.567 -4.1136828e-05 -0.00076783807 -0.00023442244 0.00087885003 -1322.567 0 724600 -1322.567 -1322.567 -1.7618742e-06 -4.8591109e-06 -3.5003009e-06 3.0737893e-06 -1322.567 0 724669 -1322.567 -1322.567 1.0815098e-07 5.656996e-08 5.5957878e-07 -2.9169581e-07 -1322.567 0 Loop time of 2.18583 on 1 procs for 884 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.53402458 -1322.56699409 -1322.56699409 Force two-norm initial, final = 7.97879 6.46456e-10 Force max component initial, final = 7.21186 5.66364e-10 Final line search alpha, max atom move = 1 5.66364e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6347 | 1.6347 | 1.6347 | 0.0 | 74.79 Neigh | 0.24968 | 0.24968 | 0.24968 | 0.0 | 11.42 Comm | 0.093236 | 0.093236 | 0.093236 | 0.0 | 4.27 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.05 Other | | 0.207 | | | 9.47 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: 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 = 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 : 724669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724669 -1322.7682 -1322.7682 -1022.1766 -2532.463 2142.38 -2676.4467 -1322.7682 0 724700 -1322.7727 -1322.7727 48.081821 -161.95954 55.472405 250.7326 -1322.7727 0 724800 -1322.773 -1322.773 12.236649 42.161518 2.0921534 -7.543724 -1322.773 0 724900 -1322.773 -1322.773 -3.5948865 0.65089471 -2.6498802 -8.7856741 -1322.773 0 725000 -1322.773 -1322.773 -1.0137015 0.25669063 -3.3039125 0.0061174747 -1322.773 0 725100 -1322.773 -1322.773 0.14413365 0.17366036 0.11056562 0.14817498 -1322.773 0 725155 -1322.773 -1322.773 -0.0067157398 -0.0097218115 -0.0048426956 -0.0055827122 -1322.773 0 Loop time of 0.993128 on 1 procs for 486 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.76821545 -1322.7730292 -1322.7730292 Force two-norm initial, final = 4.39662 1.55367e-05 Force max component initial, final = 2.70922 9.84129e-06 Final line search alpha, max atom move = 1 9.84129e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68289 | 0.68289 | 0.68289 | 0.0 | 68.76 Neigh | 0.18717 | 0.18717 | 0.18717 | 0.0 | 18.85 Comm | 0.033128 | 0.033128 | 0.033128 | 0.0 | 3.34 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.05 Other | | 0.08928 | | | 8.99 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: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 122 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 : 725155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725155 -1322.6411 -1322.6411 543.53424 -2750.4322 2622.1502 1758.8847 -1322.6411 0 725200 -1322.6436 -1322.6436 -32.512911 -138.3098 -74.789341 115.56041 -1322.6436 0 725300 -1322.6436 -1322.6436 6.8691219 16.757905 -19.670678 23.520139 -1322.6436 0 725400 -1322.6437 -1322.6437 -0.71075686 -0.57927923 -0.78803786 -0.76495349 -1322.6437 0 725500 -1322.6437 -1322.6437 0.64359175 0.49438162 0.82437887 0.61201477 -1322.6437 0 725600 -1322.6437 -1322.6437 0.039044275 0.045755795 0.0083184433 0.063058586 -1322.6437 0 725700 -1322.6437 -1322.6437 0.00039307347 0.00071719388 -0.0015665027 0.0020285292 -1322.6437 0 725800 -1322.6437 -1322.6437 6.0662169e-06 7.6066638e-06 6.5139456e-06 4.0780412e-06 -1322.6437 0 725881 -1322.6437 -1322.6437 2.1858807e-07 -1.6393888e-06 2.7715427e-06 -4.7638961e-07 -1322.6437 0 Loop time of 1.50847 on 1 procs for 726 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.6410746 -1322.6436534 -1322.6436534 Force two-norm initial, final = 4.27942 3.36748e-09 Force max component initial, final = 2.78382 2.80481e-09 Final line search alpha, max atom move = 1 2.80481e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1574 | 1.1574 | 1.1574 | 0.0 | 76.73 Neigh | 0.14572 | 0.14572 | 0.14572 | 0.0 | 9.66 Comm | 0.081403 | 0.081403 | 0.081403 | 0.0 | 5.40 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.06 Other | | 0.1229 | | | 8.15 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: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 130 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 : 725881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725881 -1322.2502 -1322.2502 1884.2903 -2586.7584 2833.1353 5406.4939 -1322.2502 0 725900 -1322.2647 -1322.2647 -260.22022 -148.25628 -631.565 -0.83938354 -1322.2647 0 726000 -1322.2674 -1322.2674 1.0071541 -75.103307 -4.4155993 82.540369 -1322.2674 0 726100 -1322.2675 -1322.2675 -7.0373183 -17.690666 -4.1937175 0.77242875 -1322.2675 0 726200 -1322.2675 -1322.2675 2.902871 4.3752393 0.70847195 3.6249018 -1322.2675 0 726300 -1322.2675 -1322.2675 -0.23869648 -0.76366914 -0.4618856 0.50946531 -1322.2675 0 726400 -1322.2675 -1322.2675 0.13075327 0.045098306 -0.11132621 0.45848773 -1322.2675 0 726500 -1322.2675 -1322.2675 0.37404263 0.13802795 0.031088599 0.95301134 -1322.2675 0 726600 -1322.2675 -1322.2675 0.0018747412 0.075533553 -0.1702238 0.10031447 -1322.2675 0 726700 -1322.2675 -1322.2675 -0.0052476135 -0.0063332797 -0.0039921463 -0.0054174144 -1322.2675 0 726800 -1322.2675 -1322.2675 -3.9816551e-05 -0.00011489758 -0.00015890663 0.00015435456 -1322.2675 0 726900 -1322.2675 -1322.2675 2.2078133e-06 -3.8577248e-07 -1.8589203e-05 2.5598415e-05 -1322.2675 0 727000 -1322.2675 -1322.2675 -6.2373674e-08 -1.373597e-07 -2.7451601e-07 2.2475469e-07 -1322.2675 0 727049 -1322.2675 -1322.2675 -1.1365942e-07 -1.1607208e-07 -9.9208917e-08 -1.2569726e-07 -1322.2675 0 Loop time of 3.32727 on 1 procs for 1168 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.25023913 -1322.26748324 -1322.26748324 Force two-norm initial, final = 6.92614 2.53602e-10 Force max component initial, final = 5.47241 1.27222e-10 Final line search alpha, max atom move = 1 1.27222e-10 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5517 | 2.5517 | 2.5517 | 0.0 | 76.69 Neigh | 0.35136 | 0.35136 | 0.35136 | 0.0 | 10.56 Comm | 0.11546 | 0.11546 | 0.11546 | 0.0 | 3.47 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.04 Other | | 0.3071 | | | 9.23 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: 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 = 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 : 727049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727049 -1321.7306 -1321.7306 2649.0209 -2306.0729 2753.213 7499.9226 -1321.7306 0 727100 -1321.7605 -1321.7605 -30.825005 -434.11565 447.23547 -105.59483 -1321.7605 0 727200 -1321.7615 -1321.7615 -17.968474 -29.516564 -9.8467063 -14.542152 -1321.7615 0 727300 -1321.7615 -1321.7615 0.55229957 -1.2413993 -0.1498849 3.0481829 -1321.7615 0 727400 -1321.7615 -1321.7615 -0.44013445 -0.48168088 -0.47307121 -0.36565127 -1321.7615 0 727500 -1321.7615 -1321.7615 0.46419394 0.85167895 0.078996004 0.46190686 -1321.7615 0 727600 -1321.7615 -1321.7615 0.099474156 0.17046759 -0.090776974 0.21873185 -1321.7615 0 727700 -1321.7615 -1321.7615 0.060664662 -0.026289005 0.078591767 0.12969122 -1321.7615 0 727800 -1321.7615 -1321.7615 -0.1585333 -0.17789191 -0.14823919 -0.14946881 -1321.7615 0 727900 -1321.7615 -1321.7615 -0.0087967161 -0.0089994169 -0.0063225896 -0.011068142 -1321.7615 0 727984 -1321.7615 -1321.7615 -3.5917498e-05 -5.919363e-05 -3.339278e-05 -1.5166083e-05 -1321.7615 0 Loop time of 2.10297 on 1 procs for 935 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.73057555 -1321.76149265 -1321.76149265 Force two-norm initial, final = 8.73677 1.43968e-07 Force max component initial, final = 7.59276 5.99531e-08 Final line search alpha, max atom move = 1 5.99531e-08 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5945 | 1.5945 | 1.5945 | 0.0 | 75.82 Neigh | 0.20264 | 0.20264 | 0.20264 | 0.0 | 9.64 Comm | 0.10407 | 0.10407 | 0.10407 | 0.0 | 4.95 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.06 Other | | 0.2003 | | | 9.53 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: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 167 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 : 727984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727984 -1321.1898 -1321.1898 2840.9609 -1983.3981 2507.8125 7998.4684 -1321.1898 0 728000 -1321.2203 -1321.2203 87.501605 344.43544 180.67993 -262.61056 -1321.2203 0 728100 -1321.2244 -1321.2244 31.320947 23.695835 25.992304 44.274703 -1321.2244 0 728200 -1321.2246 -1321.2246 24.482738 39.45284 0.58393804 33.411435 -1321.2246 0 728300 -1321.2246 -1321.2246 -8.0759397 -5.0722829 -11.300197 -7.8553389 -1321.2246 0 728400 -1321.2246 -1321.2246 -0.37201296 -0.045862147 -1.8903876 0.8202109 -1321.2246 0 728500 -1321.2246 -1321.2246 0.34567735 -0.02480278 0.56948287 0.49235197 -1321.2246 0 728600 -1321.2246 -1321.2246 -0.01810716 0.030333763 0.024963146 -0.10961839 -1321.2246 0 728700 -1321.2246 -1321.2246 0.03940012 0.03926306 0.036615678 0.042321624 -1321.2246 0 728738 -1321.2246 -1321.2246 0.00031470678 -0.0078146731 0.0070410423 0.0017177511 -1321.2246 0 Loop time of 1.58744 on 1 procs for 754 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.18978287 -1321.22458531 -1321.22458531 Force two-norm initial, final = 9.07222 1.13242e-05 Force max component initial, final = 8.09958 7.91686e-06 Final line search alpha, max atom move = 1 7.91686e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1647 | 1.1647 | 1.1647 | 0.0 | 73.37 Neigh | 0.2252 | 0.2252 | 0.2252 | 0.0 | 14.19 Comm | 0.057836 | 0.057836 | 0.057836 | 0.0 | 3.64 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.06 Other | | 0.1385 | | | 8.73 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: 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 = 180 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 : 728738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728738 -1320.6933 -1320.6933 2650.7193 -1653.0937 2121.9604 7483.291 -1320.6933 0 728800 -1320.7223 -1320.7223 -176.40149 -275.95732 -560.49968 307.25252 -1320.7223 0 728900 -1320.7236 -1320.7236 -19.857066 -107.90842 10.747581 37.589644 -1320.7236 0 729000 -1320.7237 -1320.7237 -5.1906756 -8.7497548 -13.239534 6.4172616 -1320.7237 0 729100 -1320.7237 -1320.7237 -0.57709798 -0.3904411 -0.90292178 -0.43793107 -1320.7237 0 729200 -1320.7237 -1320.7237 -0.27723661 -0.33268567 -0.37304605 -0.1259781 -1320.7237 0 729300 -1320.7237 -1320.7237 -0.018480381 -0.023572302 -0.026145393 -0.0057234488 -1320.7237 0 729400 -1320.7237 -1320.7237 0.0018447623 0.0017509858 0.0015421966 0.0022411044 -1320.7237 0 729500 -1320.7237 -1320.7237 5.1502191e-06 4.9356716e-06 4.4611344e-06 6.0538513e-06 -1320.7237 0 729600 -1320.7237 -1320.7237 -2.0306364e-08 -4.7006537e-08 -2.5164125e-09 -1.1396143e-08 -1320.7237 0 729603 -1320.7237 -1320.7237 -9.9531033e-08 -1.1528814e-07 -1.2771444e-07 -5.5590529e-08 -1320.7237 0 Loop time of 2.51648 on 1 procs for 865 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.69333378 -1320.72366184 -1320.72366184 Force two-norm initial, final = 8.38396 1.83761e-10 Force max component initial, final = 7.58007 1.29394e-10 Final line search alpha, max atom move = 1 1.29394e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9653 | 1.9653 | 1.9653 | 0.0 | 78.10 Neigh | 0.25911 | 0.25911 | 0.25911 | 0.0 | 10.30 Comm | 0.090699 | 0.090699 | 0.090699 | 0.0 | 3.60 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.04 Other | | 0.2001 | | | 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: 59853 ave 59853 max 59853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59853 Ave neighs/atom = 515.974 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 : 729603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729603 -1320.2756 -1320.2756 2248.0179 -1318.6941 1682.3047 6380.4431 -1320.2756 0 729700 -1320.2975 -1320.2975 -158.18014 -179.99128 -45.562542 -248.98659 -1320.2975 0 729800 -1320.2976 -1320.2976 -3.6402692 1.8744273 -7.1052883 -5.6899465 -1320.2976 0 729900 -1320.2976 -1320.2976 -4.9076105 0.63275498 -8.2711528 -7.0844337 -1320.2976 0 730000 -1320.2976 -1320.2976 -0.28853598 -0.41308658 -0.15146876 -0.30105261 -1320.2976 0 730100 -1320.2976 -1320.2976 -1.3135058 -2.2535544 -0.097903828 -1.5890591 -1320.2976 0 730200 -1320.2976 -1320.2976 -0.0010668979 -0.015080267 0.0045279034 0.0073516702 -1320.2976 0 730300 -1320.2976 -1320.2976 -0.0075833845 -0.0089943818 -0.030688418 0.016932646 -1320.2976 0 730400 -1320.2976 -1320.2976 -3.9952634e-07 -4.84776e-07 -1.7744401e-08 -6.9605861e-07 -1320.2976 0 730421 -1320.2976 -1320.2976 1.3712187e-07 3.9782794e-06 -5.1599883e-06 1.5930745e-06 -1320.2976 0 Loop time of 1.96377 on 1 procs for 818 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.27561791 -1320.29762134 -1320.29762134 Force two-norm initial, final = 7.09614 6.95997e-09 Force max component initial, final = 6.46471 5.22917e-09 Final line search alpha, max atom move = 1 5.22917e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3881 | 1.3881 | 1.3881 | 0.0 | 70.69 Neigh | 0.30112 | 0.30112 | 0.30112 | 0.0 | 15.33 Comm | 0.09199 | 0.09199 | 0.09199 | 0.0 | 4.68 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.05 Other | | 0.1813 | | | 9.23 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: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 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 : 730421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730421 -1319.9557 -1319.9557 1805.9032 -874.30467 1295.7951 4996.219 -1319.9557 0 730500 -1319.9689 -1319.9689 -7.1101733 492.14325 -428.04361 -85.430156 -1319.9689 0 730600 -1319.9691 -1319.9691 -6.859437 -26.807001 3.4907354 2.7379545 -1319.9691 0 730700 -1319.9691 -1319.9691 12.673463 7.5591575 29.50934 0.95189169 -1319.9691 0 730800 -1319.9691 -1319.9691 0.10655681 0.0015022983 -0.1373509 0.45551903 -1319.9691 0 730900 -1319.9691 -1319.9691 -0.24226124 -0.018932109 -0.00013927267 -0.70771233 -1319.9691 0 731000 -1319.9691 -1319.9691 -0.00084824149 0.029832471 -0.07458669 0.042209495 -1319.9691 0 731100 -1319.9691 -1319.9691 -0.0038892457 -0.029580769 0.0087227516 0.0091902806 -1319.9691 0 731200 -1319.9691 -1319.9691 0.00055742233 0.00017309311 0.00037573443 0.0011234394 -1319.9691 0 731300 -1319.9691 -1319.9691 5.983186e-07 -2.4431379e-06 1.1635162e-06 3.0745775e-06 -1319.9691 0 731312 -1319.9691 -1319.9691 4.6460814e-07 5.9008904e-06 1.2199223e-06 -5.7269882e-06 -1319.9691 0 Loop time of 1.71464 on 1 procs for 891 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.95572694 -1319.96906637 -1319.96906637 Force two-norm initial, final = 5.51709 8.93158e-09 Force max component initial, final = 5.06341 5.98165e-09 Final line search alpha, max atom move = 1 5.98165e-09 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2884 | 1.2884 | 1.2884 | 0.0 | 75.14 Neigh | 0.19856 | 0.19856 | 0.19856 | 0.0 | 11.58 Comm | 0.074515 | 0.074515 | 0.074515 | 0.0 | 4.35 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.06 Other | | 0.1519 | | | 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 731312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731312 -1319.7423 -1319.7423 1126.6882 -697.47873 794.02208 3283.5213 -1319.7423 0 731400 -1319.7481 -1319.7481 -45.212162 -30.298159 -54.029562 -51.308765 -1319.7481 0 731500 -1319.7482 -1319.7482 -6.4694443 -10.260895 -3.1431551 -6.0042832 -1319.7482 0 731600 -1319.7482 -1319.7482 0.19537676 2.7045962 0.28051005 -2.398976 -1319.7482 0 731700 -1319.7482 -1319.7482 0.075581859 0.077076447 0.75945425 -0.60978513 -1319.7482 0 731800 -1319.7482 -1319.7482 0.0021295962 0.0010450731 -0.0035477081 0.0088914237 -1319.7482 0 731900 -1319.7482 -1319.7482 -0.00023045775 -0.00051640417 -0.00028535909 0.00011039001 -1319.7482 0 731968 -1319.7482 -1319.7482 -4.4778629e-05 -8.8809406e-05 -3.2407574e-05 -1.3118906e-05 -1319.7482 0 Loop time of 1.0928 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 = -1319.7422646 -1319.74820989 -1319.74820989 Force two-norm initial, final = 3.63809 9.8211e-08 Force max component initial, final = 3.32832 9.00351e-08 Final line search alpha, max atom move = 1 9.00351e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82403 | 0.82403 | 0.82403 | 0.0 | 75.41 Neigh | 0.12439 | 0.12439 | 0.12439 | 0.0 | 11.38 Comm | 0.042605 | 0.042605 | 0.042605 | 0.0 | 3.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.07 Other | | 0.1009 | | | 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: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 121 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731968 -1319.639 -1319.639 574.9057 -285.8122 388.71795 1621.8113 -1319.639 0 732000 -1319.6404 -1319.6404 -146.62048 -130.70825 -26.39109 -282.76209 -1319.6404 0 732100 -1319.6405 -1319.6405 -3.462694 -3.6650514 -3.6896297 -3.0334008 -1319.6405 0 732200 -1319.6405 -1319.6405 4.090114 3.5018401 5.9001778 2.868324 -1319.6405 0 732300 -1319.6405 -1319.6405 -0.36500161 1.1672182 -1.3248429 -0.93738016 -1319.6405 0 732359 -1319.6405 -1319.6405 0.17578637 -0.26709892 0.4645717 0.32988632 -1319.6405 0 Loop time of 0.839758 on 1 procs for 391 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.63903229 -1319.64048786 -1319.64048786 Force two-norm initial, final = 1.78436 0.000655437 Force max component initial, final = 1.64414 0.000470996 Final line search alpha, max atom move = 1 0.000470996 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57311 | 0.57311 | 0.57311 | 0.0 | 68.25 Neigh | 0.15315 | 0.15315 | 0.15315 | 0.0 | 18.24 Comm | 0.049154 | 0.049154 | 0.049154 | 0.0 | 5.85 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.05 Other | | 0.06382 | | | 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: 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 = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732359 -1319.6466 -1319.6466 -26.44836 13.800637 -15.875732 -77.269987 -1319.6466 0 732400 -1319.6466 -1319.6466 -3.9809376 1.634019 1.5890166 -15.165848 -1319.6466 0 732500 -1319.6466 -1319.6466 0.049552692 0.26068974 -0.057829193 -0.054202472 -1319.6466 0 732593 -1319.6466 -1319.6466 -0.017438342 0.0054362983 -0.10508243 0.04733111 -1319.6466 0 Loop time of 0.694665 on 1 procs for 234 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.64662258 -1319.6466256 -1319.6466256 Force two-norm initial, final = 0.0839761 0.000118327 Force max component initial, final = 0.0783391 0.000106536 Final line search alpha, max atom move = 1 0.000106536 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50222 | 0.50222 | 0.50222 | 0.0 | 72.30 Neigh | 0.037302 | 0.037302 | 0.037302 | 0.0 | 5.37 Comm | 0.040064 | 0.040064 | 0.040064 | 0.0 | 5.77 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.01 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.04 Other | | 0.1148 | | | 16.52 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: 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 = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732593 -1319.7655 -1319.7655 -603.87491 332.49456 -390.26505 -1753.8542 -1319.7655 0 732600 -1319.7667 -1319.7667 -101.85155 -144.08052 -91.762499 -69.711615 -1319.7667 0 732700 -1319.7672 -1319.7672 13.168104 1.0583841 -9.6578118 48.10374 -1319.7672 0 732800 -1319.7673 -1319.7673 7.3224555 9.59152 5.9353381 6.4405085 -1319.7673 0 732900 -1319.7673 -1319.7673 -4.6280494 -6.2674698 -4.6389284 -2.9777501 -1319.7673 0 733000 -1319.7673 -1319.7673 0.48882131 -0.18962666 1.2029816 0.453109 -1319.7673 0 733047 -1319.7673 -1319.7673 -0.0039941454 0.033428308 -0.02223407 -0.023176674 -1319.7673 0 Loop time of 0.834469 on 1 procs for 454 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.7655476 -1319.76725498 -1319.76725498 Force two-norm initial, final = 1.92415 5.49181e-05 Force max component initial, final = 1.77811 3.38879e-05 Final line search alpha, max atom move = 1 3.38879e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61212 | 0.61212 | 0.61212 | 0.0 | 73.35 Neigh | 0.1067 | 0.1067 | 0.1067 | 0.0 | 12.79 Comm | 0.033178 | 0.033178 | 0.033178 | 0.0 | 3.98 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.06 Other | | 0.08182 | | | 9.81 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: 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 = 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 : 733047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733047 -1319.9948 -1319.9948 -1144.1368 662.30143 -806.78045 -3287.9313 -1319.9948 0 733100 -1320.0008 -1320.0008 91.054653 554.93726 -399.46658 117.69328 -1320.0008 0 733200 -1320.001 -1320.001 12.400308 -25.856251 48.171291 14.885885 -1320.001 0 733300 -1320.001 -1320.001 4.1747572 0.7294542 0.68456868 11.110249 -1320.001 0 733400 -1320.001 -1320.001 0.033655081 0.74715289 0.22528792 -0.87147557 -1320.001 0 733467 -1320.001 -1320.001 0.0027561189 0.026865245 -0.018071383 -0.00052550615 -1320.001 0 Loop time of 1.51386 on 1 procs for 420 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.99475905 -1320.00104819 -1320.00104819 Force two-norm initial, final = 3.636 3.3307e-05 Force max component initial, final = 3.33318 2.72305e-05 Final line search alpha, max atom move = 1 2.72305e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0226 | 1.0226 | 1.0226 | 0.0 | 67.55 Neigh | 0.22828 | 0.22828 | 0.22828 | 0.0 | 15.08 Comm | 0.079048 | 0.079048 | 0.079048 | 0.0 | 5.22 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.04 Other | | 0.1833 | | | 12.11 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: 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 = 135 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 : 733467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733467 -1320.3287 -1320.3287 -1658.6553 916.67151 -1173.8171 -4718.8204 -1320.3287 0 733500 -1320.341 -1320.341 -550.80963 -384.08382 -609.53011 -658.81496 -1320.341 0 733600 -1320.3419 -1320.3419 8.2633072 52.459921 5.6242775 -33.294277 -1320.3419 0 733700 -1320.3419 -1320.3419 -4.3749374 -5.9017728 0.11914272 -7.3421822 -1320.3419 0 733800 -1320.3419 -1320.3419 0.64500583 1.8556996 0.12905977 -0.049741823 -1320.3419 0 733900 -1320.3419 -1320.3419 -0.2512542 -0.54424169 -0.20798788 -0.0015330439 -1320.3419 0 734000 -1320.3419 -1320.3419 -0.049866178 0.01889962 -0.11006075 -0.058437403 -1320.3419 0 734100 -1320.3419 -1320.3419 0.028619032 0.015783342 0.037702122 0.032371632 -1320.3419 0 734200 -1320.3419 -1320.3419 0.0008726025 0.0011223725 0.00058242288 0.00091301208 -1320.3419 0 734287 -1320.3419 -1320.3419 1.4069483e-06 1.1037215e-06 1.4412662e-06 1.6758571e-06 -1320.3419 0 Loop time of 2.12501 on 1 procs for 820 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.32871185 -1320.34194606 -1320.34194606 Force two-norm initial, final = 5.21698 2.6062e-09 Force max component initial, final = 4.78313 1.69873e-09 Final line search alpha, max atom move = 1 1.69873e-09 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4977 | 1.4977 | 1.4977 | 0.0 | 70.48 Neigh | 0.35269 | 0.35269 | 0.35269 | 0.0 | 16.60 Comm | 0.065036 | 0.065036 | 0.065036 | 0.0 | 3.06 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.05 Other | | 0.2082 | | | 9.80 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: 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 = 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 : 734287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734287 -1320.7565 -1320.7565 -2087.9704 1215.6068 -1546.6366 -5932.8815 -1320.7565 0 734300 -1320.774 -1320.774 -128.06256 691.11692 102.58331 -1177.8879 -1320.774 0 734400 -1320.7778 -1320.7778 -322.53999 -122.7823 -514.96032 -329.87733 -1320.7778 0 734500 -1320.7779 -1320.7779 -1.904466 1.2637777 -6.3072941 -0.66988157 -1320.7779 0 734600 -1320.7779 -1320.7779 -6.1242158 0.8407935 -1.1872836 -18.026157 -1320.7779 0 734700 -1320.7779 -1320.7779 0.71358502 0.89174529 0.46853653 0.78047325 -1320.7779 0 734800 -1320.7779 -1320.7779 -0.15489593 0.1061243 -0.082455733 -0.48835635 -1320.7779 0 734900 -1320.7779 -1320.7779 -0.017067957 -0.062615998 -0.0088234256 0.020235553 -1320.7779 0 735000 -1320.7779 -1320.7779 -0.0050653311 -0.0039942845 -0.0057572626 -0.0054444463 -1320.7779 0 735016 -1320.7779 -1320.7779 -0.00076334216 -0.00050236952 -0.0014925946 -0.00029506237 -1320.7779 0 Loop time of 1.59889 on 1 procs for 729 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.75652048 -1320.77790382 -1320.77790382 Force two-norm initial, final = 6.58939 2.11066e-06 Force max component initial, final = 6.01258 1.51234e-06 Final line search alpha, max atom move = 1 1.51234e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0829 | 1.0829 | 1.0829 | 0.0 | 67.73 Neigh | 0.30743 | 0.30743 | 0.30743 | 0.0 | 19.23 Comm | 0.059038 | 0.059038 | 0.059038 | 0.0 | 3.69 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.06 Other | | 0.1484 | | | 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: 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 = 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 : 735016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735016 -1321.2581 -1321.2581 -2439.6919 1458.7772 -1929.4186 -6848.4343 -1321.2581 0 735100 -1321.2865 -1321.2865 129.31099 233.48837 -7.496861 161.94147 -1321.2865 0 735200 -1321.2869 -1321.2869 0.14781256 3.7947162 -7.5327659 4.1814873 -1321.2869 0 735300 -1321.2869 -1321.2869 -16.59739 -2.0216678 -16.620951 -31.149549 -1321.2869 0 735400 -1321.2869 -1321.2869 0.75486211 1.1745704 -1.0288162 2.1188322 -1321.2869 0 735500 -1321.2869 -1321.2869 -0.0058449365 0.25851378 -0.045894978 -0.23015361 -1321.2869 0 735600 -1321.2869 -1321.2869 -0.087869564 -0.040664276 -0.13837689 -0.084567524 -1321.2869 0 735700 -1321.2869 -1321.2869 -0.0060739171 -0.036520714 0.00052582509 0.017773137 -1321.2869 0 735800 -1321.2869 -1321.2869 -1.8470419e-05 3.4860675e-05 0.00038850602 -0.00047877796 -1321.2869 0 735900 -1321.2869 -1321.2869 -2.8038452e-07 -8.2478645e-07 -1.0052659e-06 9.8889884e-07 -1321.2869 0 735946 -1321.2869 -1321.2869 -2.0766549e-07 2.1042021e-08 -2.6574239e-07 -3.7829611e-07 -1321.2869 0 Loop time of 2.33344 on 1 procs for 930 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.25805154 -1321.28693259 -1321.28693259 Force two-norm initial, final = 7.652 4.72477e-10 Force max component initial, final = 6.93876 3.83302e-10 Final line search alpha, max atom move = 1 3.83302e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7351 | 1.7351 | 1.7351 | 0.0 | 74.36 Neigh | 0.29546 | 0.29546 | 0.29546 | 0.0 | 12.66 Comm | 0.10714 | 0.10714 | 0.10714 | 0.0 | 4.59 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.05 Other | | 0.1943 | | | 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: 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 = 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 : 735946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735946 -1321.7952 -1321.7952 -2510.6939 1823.6207 -2233.2118 -7122.4905 -1321.7952 0 736000 -1321.8259 -1321.8259 426.98707 325.43578 387.77286 567.75256 -1321.8259 0 736100 -1321.8273 -1321.8273 -10.389796 -8.1016082 -11.764947 -11.302834 -1321.8273 0 736200 -1321.8273 -1321.8273 2.1437023 2.9084474 -0.13269064 3.6553502 -1321.8273 0 736300 -1321.8273 -1321.8273 -0.25781983 -0.20049159 -0.3388932 -0.2340747 -1321.8273 0 736400 -1321.8273 -1321.8273 -0.48627515 -0.51711004 -0.34105069 -0.60066473 -1321.8273 0 736500 -1321.8273 -1321.8273 -0.0039320796 -0.0043309815 -0.0079215128 0.00045625559 -1321.8273 0 736600 -1321.8273 -1321.8273 2.1379161e-05 7.5367398e-05 1.3673943e-05 -2.4903857e-05 -1321.8273 0 736700 -1321.8273 -1321.8273 4.639777e-07 -9.1238322e-08 7.7876517e-07 7.0440625e-07 -1321.8273 0 736745 -1321.8273 -1321.8273 9.1177096e-07 3.0726868e-07 1.6065346e-06 8.2150964e-07 -1321.8273 0 Loop time of 2.00051 on 1 procs for 799 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.79518989 -1321.82726495 -1321.82726495 Force two-norm initial, final = 8.09119 1.85909e-09 Force max component initial, final = 7.2144 1.62696e-09 Final line search alpha, max atom move = 1 1.62696e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.477 | 1.477 | 1.477 | 0.0 | 73.83 Neigh | 0.25959 | 0.25959 | 0.25959 | 0.0 | 12.98 Comm | 0.055416 | 0.055416 | 0.055416 | 0.0 | 2.77 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.05 Other | | 0.2073 | | | 10.36 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: 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 = 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 : 736745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736745 -1322.3005 -1322.3005 -2352.3596 2106.3035 -2488.6048 -6674.7773 -1322.3005 0 736800 -1322.3272 -1322.3272 37.913178 229.94752 -297.8167 181.60872 -1322.3272 0 736900 -1322.3285 -1322.3285 -36.90432 -50.329678 -26.71395 -33.669331 -1322.3285 0 737000 -1322.3285 -1322.3285 39.795937 70.558057 -10.976179 59.805931 -1322.3285 0 737100 -1322.3285 -1322.3285 0.90932495 1.069073 1.0546796 0.60422224 -1322.3285 0 737200 -1322.3285 -1322.3285 2.2337279 4.1444345 0.37474597 2.1820032 -1322.3285 0 737300 -1322.3285 -1322.3285 0.31698543 0.26674623 0.1855068 0.49870325 -1322.3285 0 737400 -1322.3285 -1322.3285 0.27646962 0.0060894037 0.61207618 0.21124327 -1322.3285 0 737482 -1322.3285 -1322.3285 0.052310172 0.090832949 -0.024194287 0.090291855 -1322.3285 0 Loop time of 1.52443 on 1 procs for 737 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 = -1322.30052271 -1322.32851468 -1322.32851468 Force two-norm initial, final = 7.79931 0.000210493 Force max component initial, final = 6.75902 9.19381e-05 Final line search alpha, max atom move = 1 9.19381e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.09 | 1.09 | 1.09 | 0.0 | 71.51 Neigh | 0.24381 | 0.24381 | 0.24381 | 0.0 | 15.99 Comm | 0.057449 | 0.057449 | 0.057449 | 0.0 | 3.77 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.06 Other | | 0.1321 | | | 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: 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 = 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 : 737482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737482 -1322.6745 -1322.6745 -1661.9501 2398.4545 -2599.297 -4785.0077 -1322.6745 0 737500 -1322.6873 -1322.6873 -69.986324 -482.09331 336.38991 -64.255574 -1322.6873 0 737600 -1322.6895 -1322.6895 1.6172789 -1.5041277 -5.5243962 11.880361 -1322.6895 0 737700 -1322.6895 -1322.6895 -11.477329 -0.49901188 -19.545831 -14.387143 -1322.6895 0 737800 -1322.6895 -1322.6895 -2.4117073 -4.1624341 -0.73441066 -2.338277 -1322.6895 0 737900 -1322.6895 -1322.6895 0.2213929 0.30789926 -0.37218788 0.72846732 -1322.6895 0 738000 -1322.6895 -1322.6895 0.018996785 0.023680125 0.032899022 0.00041120822 -1322.6895 0 738065 -1322.6895 -1322.6895 -0.0025776952 -0.0033778153 -0.0098441238 0.0054888535 -1322.6895 0 Loop time of 1.52631 on 1 procs for 583 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 = -1322.67451501 -1322.68951093 -1322.68951093 Force two-norm initial, final = 6.21034 1.52545e-05 Force max component initial, final = 4.84416 9.9657e-06 Final line search alpha, max atom move = 1 9.9657e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0747 | 1.0747 | 1.0747 | 0.0 | 70.41 Neigh | 0.26212 | 0.26212 | 0.26212 | 0.0 | 17.17 Comm | 0.045382 | 0.045382 | 0.045382 | 0.0 | 2.97 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.05 Other | | 0.1431 | | | 9.38 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: 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 = 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 : 738065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738065 -1322.7917 -1322.7917 -421.64596 2604.5434 -2500.9494 -1368.5319 -1322.7917 0 738100 -1322.7934 -1322.7934 -1.0384415 -33.957209 56.494907 -25.653023 -1322.7934 0 738200 -1322.7935 -1322.7935 0.7060586 -8.8777437 12.876105 -1.8801856 -1322.7935 0 738300 -1322.7935 -1322.7935 5.7792788 2.1826282 6.8405355 8.3146728 -1322.7935 0 738400 -1322.7935 -1322.7935 0.16188508 0.20477007 0.31345508 -0.032569911 -1322.7935 0 738500 -1322.7935 -1322.7935 -0.00024463843 -5.3851331e-05 -0.002958297 0.0022782331 -1322.7935 0 738600 -1322.7935 -1322.7935 -4.4533829e-06 -5.4198491e-06 -3.4125863e-06 -4.5277134e-06 -1322.7935 0 738648 -1322.7935 -1322.7935 1.4862898e-06 1.6599695e-06 5.1445146e-07 2.2844483e-06 -1322.7935 0 Loop time of 1.39103 on 1 procs for 583 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.79167021 -1322.793488 -1322.793488 Force two-norm initial, final = 3.93617 2.91631e-09 Force max component initial, final = 2.63628 2.31234e-09 Final line search alpha, max atom move = 1 2.31234e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0545 | 1.0545 | 1.0545 | 0.0 | 75.81 Neigh | 0.14873 | 0.14873 | 0.14873 | 0.0 | 10.69 Comm | 0.040745 | 0.040745 | 0.040745 | 0.0 | 2.93 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.05 Other | | 0.1462 | | | 10.51 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: 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 = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738648 -1322.5488 -1322.5488 1213.1139 2593.6664 -2172.279 3217.9544 -1322.5488 0 738700 -1322.5549 -1322.5549 12.966975 63.745554 -67.861847 43.017217 -1322.5549 0 738800 -1322.5552 -1322.5552 9.8535757 18.288518 11.872513 -0.60030443 -1322.5552 0 738900 -1322.5552 -1322.5552 -3.2955443 -13.407971 1.7146998 1.8066383 -1322.5552 0 739000 -1322.5552 -1322.5552 -0.21099665 -0.020190811 -0.060520828 -0.5522783 -1322.5552 0 739100 -1322.5552 -1322.5552 0.0026859723 0.32155879 0.14520238 -0.45870325 -1322.5552 0 739136 -1322.5552 -1322.5552 -0.019152164 -0.051921194 -0.028673171 0.023137875 -1322.5552 0 Loop time of 1.03776 on 1 procs for 488 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.5487514 -1322.5551866 -1322.5551866 Force two-norm initial, final = 4.83527 0.000152282 Force max component initial, final = 3.25702 5.25504e-05 Final line search alpha, max atom move = 1 5.25504e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74181 | 0.74181 | 0.74181 | 0.0 | 71.48 Neigh | 0.16344 | 0.16344 | 0.16344 | 0.0 | 15.75 Comm | 0.03747 | 0.03747 | 0.03747 | 0.0 | 3.61 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.05 Other | | 0.09435 | | | 9.09 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: 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 = 140 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739136 -1321.9328 -1321.9328 3031.8915 2319.8826 -1638.9578 8414.7495 -1321.9328 0 739200 -1321.9711 -1321.9711 171.35459 497.9457 -148.52661 164.64469 -1321.9711 0 739300 -1321.9723 -1321.9723 9.4440403 3.3877449 17.311096 7.6332797 -1321.9723 0 739400 -1321.9723 -1321.9723 -0.66985582 -2.2000681 -0.026735801 0.21723643 -1321.9723 0 739500 -1321.9723 -1321.9723 1.9900872 2.1253725 1.017516 2.827373 -1321.9723 0 739600 -1321.9723 -1321.9723 0.03541689 -0.023455162 0.09887624 0.030829593 -1321.9723 0 739620 -1321.9723 -1321.9723 0.23054669 -0.15666721 0.4752184 0.37308887 -1321.9723 0 Loop time of 1.21817 on 1 procs for 484 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.93279844 -1321.97230394 -1321.97230394 Force two-norm initial, final = 9.37695 0.000654888 Force max component initial, final = 8.51791 0.000481237 Final line search alpha, max atom move = 1 0.000481237 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80327 | 0.80327 | 0.80327 | 0.0 | 65.94 Neigh | 0.24058 | 0.24058 | 0.24058 | 0.0 | 19.75 Comm | 0.058492 | 0.058492 | 0.058492 | 0.0 | 4.80 Output | 0.016304 | 0.016304 | 0.016304 | 0.0 | 1.34 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.05 Other | | 0.09894 | | | 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: 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 = 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 : 739620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739620 -1321.0442 -1321.0442 4563.2259 1841.897 -1038.348 12886.129 -1321.0442 0 739700 -1321.1302 -1321.1302 55.231959 53.015931 81.570285 31.109661 -1321.1302 0 739800 -1321.1308 -1321.1308 -4.1885228 -5.0376677 8.9011708 -16.429071 -1321.1308 0 739900 -1321.1309 -1321.1309 0.49856978 1.9808075 -10.421206 9.9361076 -1321.1309 0 740000 -1321.1309 -1321.1309 9.2138569 4.4072892 14.982231 8.2520506 -1321.1309 0 740100 -1321.1309 -1321.1309 -10.031946 -6.0989779 -11.929606 -12.067254 -1321.1309 0 740200 -1321.1309 -1321.1309 0.13047351 0.67721896 -0.42056118 0.13476276 -1321.1309 0 740300 -1321.1309 -1321.1309 0.32825185 -0.31883292 1.9671214 -0.66353297 -1321.1309 0 740400 -1321.1309 -1321.1309 -0.00809172 -0.0066859975 -0.016771736 -0.00081742645 -1321.1309 0 740500 -1321.1309 -1321.1309 0.017337276 0.023980407 0.011183044 0.016848376 -1321.1309 0 740600 -1321.1309 -1321.1309 0.0016761887 0.0053764184 -0.010028706 0.0096808532 -1321.1309 0 740700 -1321.1309 -1321.1309 4.1846713e-05 0.00061697965 0.00065001279 -0.0011414523 -1321.1309 0 740800 -1321.1309 -1321.1309 1.4986135e-07 1.7498571e-07 6.7513496e-08 2.0708483e-07 -1321.1309 0 740850 -1321.1309 -1321.1309 -9.6708312e-08 -1.6846181e-07 -8.3849423e-08 -3.7813707e-08 -1321.1309 0 Loop time of 2.50179 on 1 procs for 1230 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 = -1321.04416142 -1321.13086827 -1321.13086827 Force two-norm initial, final = 13.8238 1.96777e-10 Force max component initial, final = 13.0479 1.70661e-10 Final line search alpha, max atom move = 1 1.70661e-10 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8979 | 1.8979 | 1.8979 | 0.0 | 75.86 Neigh | 0.23364 | 0.23364 | 0.23364 | 0.0 | 9.34 Comm | 0.09271 | 0.09271 | 0.09271 | 0.0 | 3.71 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Modify | 0.0015471 | 0.0015471 | 0.0015471 | 0.0 | 0.06 Other | | 0.2757 | | | 11.02 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: 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 = 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 : 740850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740850 -1320.0337 -1320.0337 5379.0733 1099.8346 -562.21696 15599.602 -1320.0337 0 740900 -1320.1505 -1320.1505 -383.80099 -543.36464 -232.74291 -375.29544 -1320.1505 0 741000 -1320.1552 -1320.1552 -29.158536 -108.90534 -75.62723 97.05696 -1320.1552 0 741100 -1320.1553 -1320.1553 5.6513952 2.0946569 6.995701 7.8638277 -1320.1553 0 741200 -1320.1553 -1320.1553 -2.1738723 0.89997023 7.2423428 -14.66393 -1320.1553 0 741300 -1320.1553 -1320.1553 -12.986874 -9.8501761 -6.1789879 -22.931459 -1320.1553 0 741400 -1320.1553 -1320.1553 0.48921527 0.59456176 0.75365988 0.11942417 -1320.1553 0 741500 -1320.1553 -1320.1553 -0.13663407 -0.61302254 0.12077751 0.082342818 -1320.1553 0 741600 -1320.1553 -1320.1553 -0.070294992 -0.24384542 -0.095435895 0.12839634 -1320.1553 0 741700 -1320.1553 -1320.1553 0.023427756 0.021426982 0.024498398 0.02435789 -1320.1553 0 741800 -1320.1553 -1320.1553 -0.00037429658 -0.00021275898 -0.00015512284 -0.00075500791 -1320.1553 0 741900 -1320.1553 -1320.1553 4.9728374e-06 -2.8209468e-05 -1.8453102e-06 4.4973291e-05 -1320.1553 0 742000 -1320.1553 -1320.1553 -2.2819777e-08 -1.0198966e-08 -4.7206696e-08 -1.1053668e-08 -1320.1553 0 742007 -1320.1553 -1320.1553 4.9369482e-08 5.3475949e-08 4.7720646e-08 4.691185e-08 -1320.1553 0 Loop time of 2.63658 on 1 procs for 1157 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.03370422 -1320.15533077 -1320.15533077 Force two-norm initial, final = 16.5726 1.52344e-10 Force max component initial, final = 15.8024 5.42058e-11 Final line search alpha, max atom move = 1 5.42058e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9796 | 1.9796 | 1.9796 | 0.0 | 75.08 Neigh | 0.29836 | 0.29836 | 0.29836 | 0.0 | 11.32 Comm | 0.098929 | 0.098929 | 0.098929 | 0.0 | 3.75 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 0.06 Other | | 0.2579 | | | 9.78 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: 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 = 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 : 742007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742007 -1319.02 -1319.02 5589.4009 387.90926 -229.70235 16609.996 -1319.02 0 742100 -1319.1527 -1319.1527 -45.797507 1.831217 -94.928259 -44.295478 -1319.1527 0 742200 -1319.1535 -1319.1535 7.3545234 -19.839728 33.711752 8.1915461 -1319.1535 0 742300 -1319.1536 -1319.1536 -7.114755 -13.708846 -2.3759493 -5.2594702 -1319.1536 0 742379 -1319.1536 -1319.1536 -0.22622824 -0.34324547 -0.032638402 -0.30280086 -1319.1536 0 Loop time of 1.16947 on 1 procs for 372 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.01998182 -1319.15357041 -1319.15357041 Force two-norm initial, final = 17.5882 0.000677845 Force max component initial, final = 16.8349 0.000348135 Final line search alpha, max atom move = 1 0.000348135 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71555 | 0.71555 | 0.71555 | 0.0 | 61.19 Neigh | 0.29516 | 0.29516 | 0.29516 | 0.0 | 25.24 Comm | 0.035437 | 0.035437 | 0.035437 | 0.0 | 3.03 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.04 Other | | 0.1228 | | | 10.50 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: 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 = 203 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 : 742379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742379 -1318.0745 -1318.0745 5347.0331 -132.94626 -65.425796 16239.471 -1318.0745 0 742400 -1318.1862 -1318.1862 -926.26471 464.17311 -1618.5824 -1624.3848 -1318.1862 0 742500 -1318.1998 -1318.1998 -94.145062 -272.33804 -50.948882 40.851733 -1318.1998 0 742600 -1318.2002 -1318.2002 2.9247369 -4.7334601 -12.677136 26.184807 -1318.2002 0 742700 -1318.2002 -1318.2002 3.5827494 -14.841948 22.761619 2.8285772 -1318.2002 0 742800 -1318.2002 -1318.2002 -0.69045482 -1.248679 -1.3275011 0.50481561 -1318.2002 0 742900 -1318.2002 -1318.2002 0.45834933 -0.11959147 1.0596022 0.43503726 -1318.2002 0 743000 -1318.2002 -1318.2002 -0.56858007 -0.52562128 0.072991696 -1.2531106 -1318.2002 0 743100 -1318.2002 -1318.2002 -0.0050216073 0.3455147 -0.1935974 -0.16698213 -1318.2002 0 743200 -1318.2002 -1318.2002 3.4247029e-05 0.00013957299 -5.6803726e-05 1.9971824e-05 -1318.2002 0 743300 -1318.2002 -1318.2002 5.6797718e-09 5.7348398e-08 -3.3079595e-08 -7.2294876e-09 -1318.2002 0 743378 -1318.2002 -1318.2002 2.8579758e-07 5.1991676e-07 -3.8194488e-08 3.7567047e-07 -1318.2002 0 Loop time of 2.52641 on 1 procs for 999 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 = -1318.07449278 -1318.20021928 -1318.20021928 Force two-norm initial, final = 17.1812 6.59427e-10 Force max component initial, final = 16.4689 5.27625e-10 Final line search alpha, max atom move = 1 5.27625e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7263 | 1.7263 | 1.7263 | 0.0 | 68.33 Neigh | 0.45115 | 0.45115 | 0.45115 | 0.0 | 17.86 Comm | 0.122 | 0.122 | 0.122 | 0.0 | 4.83 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.05 Other | | 0.2254 | | | 8.92 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: 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 = 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 : 743378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743378 -1317.2274 -1317.2274 4919.8653 -419.5539 65.900267 15113.25 -1317.2274 0 743400 -1317.3247 -1317.3247 327.33317 533.444 3.3451083 445.21039 -1317.3247 0 743500 -1317.3347 -1317.3347 58.997264 56.743879 112.60152 7.6463969 -1317.3347 0 743600 -1317.3349 -1317.3349 185.27101 54.038482 258.20432 243.57024 -1317.3349 0 743700 -1317.3349 -1317.3349 2.8889411 -5.0188388 10.001491 3.6841716 -1317.3349 0 743800 -1317.3349 -1317.3349 4.922851 4.0675782 2.1570193 8.5439554 -1317.3349 0 743900 -1317.3349 -1317.3349 -2.9248982 -6.6749552 -1.4179338 -0.68180573 -1317.3349 0 744000 -1317.3349 -1317.3349 0.11481397 -0.025576499 0.1944337 0.17558472 -1317.3349 0 744099 -1317.3349 -1317.3349 -0.0045741001 -0.0042416639 0.0018148307 -0.011295467 -1317.3349 0 Loop time of 1.93478 on 1 procs for 721 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.22739916 -1317.33494727 -1317.33494727 Force two-norm initial, final = 15.9808 3.57317e-05 Force max component initial, final = 15.3356 1.14613e-05 Final line search alpha, max atom move = 1 1.14613e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2768 | 1.2768 | 1.2768 | 0.0 | 65.99 Neigh | 0.41633 | 0.41633 | 0.41633 | 0.0 | 21.52 Comm | 0.071491 | 0.071491 | 0.071491 | 0.0 | 3.70 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.05 Other | | 0.169 | | | 8.74 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: 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 = 247 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744099 -1317.1651 -1317.1651 896.83482 218.78018 -261.62509 2733.3494 -1317.1651 0 744100 -1317.1653 -1317.1653 -595.07615 -612.55218 -735.80517 -436.87111 -1317.1653 0 744200 -1317.1689 -1317.1689 -16.845793 5.322739 -31.707962 -24.152156 -1317.1689 0 744300 -1317.169 -1317.169 -2.7055667 10.317217 -9.0295405 -9.4043764 -1317.169 0 744400 -1317.169 -1317.169 0.063852871 -0.20557135 0.024225324 0.37290464 -1317.169 0 744500 -1317.169 -1317.169 0.28857591 0.17848426 0.10038619 0.58685728 -1317.169 0 744547 -1317.169 -1317.169 -0.12181946 -0.19442828 -0.13514181 -0.035888285 -1317.169 0 Loop time of 1.33241 on 1 procs for 448 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.16509737 -1317.169003 -1317.169003 Force two-norm initial, final = 2.90755 0.000289131 Force max component initial, final = 2.77508 0.000197418 Final line search alpha, max atom move = 1 0.000197418 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0375 | 1.0375 | 1.0375 | 0.0 | 77.87 Neigh | 0.15169 | 0.15169 | 0.15169 | 0.0 | 11.38 Comm | 0.033186 | 0.033186 | 0.033186 | 0.0 | 2.49 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.04 Other | | 0.1094 | | | 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: 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 = 127 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744547 -1316.3247 -1316.3247 4390.8058 -500.25054 61.184352 13611.484 -1316.3247 0 744600 -1316.4087 -1316.4087 -272.7312 -280.5658 381.31565 -918.94346 -1316.4087 0 744700 -1316.4111 -1316.4111 -42.392914 -182.29839 -112.05014 167.16979 -1316.4111 0 744800 -1316.4113 -1316.4113 47.294407 48.341641 60.490015 33.051566 -1316.4113 0 744900 -1316.4113 -1316.4113 0.97404634 2.3492883 2.3640177 -1.791167 -1316.4113 0 745000 -1316.4113 -1316.4113 -0.025035501 0.24947244 0.021288745 -0.34586769 -1316.4113 0 745100 -1316.4113 -1316.4113 -0.001590858 0.060073006 -0.33227484 0.26742926 -1316.4113 0 745200 -1316.4113 -1316.4113 0.042950313 0.039484601 0.043090191 0.046276148 -1316.4113 0 745232 -1316.4113 -1316.4113 0.0021625706 0.001004219 0.0015406165 0.0039428762 -1316.4113 0 Loop time of 2.21925 on 1 procs for 685 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.32471116 -1316.41128304 -1316.41128304 Force two-norm initial, final = 14.3832 8.52552e-06 Force max component initial, final = 13.8209 4.00349e-06 Final line search alpha, max atom move = 1 4.00349e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4522 | 1.4522 | 1.4522 | 0.0 | 65.44 Neigh | 0.47012 | 0.47012 | 0.47012 | 0.0 | 21.18 Comm | 0.094682 | 0.094682 | 0.094682 | 0.0 | 4.27 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.011232 | 0.011232 | 0.011232 | 0.0 | 0.51 Other | | 0.1908 | | | 8.60 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: 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 = 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 : 745232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745232 -1315.7038 -1315.7038 3680.1965 -675.87211 72.604377 11643.857 -1315.7038 0 745300 -1315.7663 -1315.7663 150.79552 323.13785 -14.709533 143.95824 -1315.7663 0 745400 -1315.7678 -1315.7678 -6.4546818 1.1022559 -3.5168059 -16.949496 -1315.7678 0 745500 -1315.7678 -1315.7678 -14.821857 -3.9735218 -21.316227 -19.175823 -1315.7678 0 745600 -1315.7678 -1315.7678 0.40685591 0.43070731 0.47637729 0.31348313 -1315.7678 0 745700 -1315.7678 -1315.7678 -0.049141718 0.058644216 -0.12875359 -0.077315775 -1315.7678 0 745731 -1315.7678 -1315.7678 -0.11421586 -0.11038116 -0.10738782 -0.12487859 -1315.7678 0 Loop time of 1.09925 on 1 procs for 499 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.70376485 -1315.76784188 -1315.76784188 Force two-norm initial, final = 12.3136 0.00024419 Force max component initial, final = 11.829 0.000126864 Final line search alpha, max atom move = 1 0.000126864 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73068 | 0.73068 | 0.73068 | 0.0 | 66.47 Neigh | 0.23178 | 0.23178 | 0.23178 | 0.0 | 21.09 Comm | 0.052605 | 0.052605 | 0.052605 | 0.0 | 4.79 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.05 Other | | 0.08351 | | | 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: 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 = 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 : 745731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745731 -1315.1908 -1315.1908 3043.9697 -696.77035 123.77655 9704.9028 -1315.1908 0 745800 -1315.235 -1315.235 107.18393 139.11392 61.03295 121.40493 -1315.235 0 745900 -1315.2357 -1315.2357 57.496828 94.664376 -43.434393 121.2605 -1315.2357 0 746000 -1315.2358 -1315.2358 5.0525212 -1.3458759 11.951492 4.5519475 -1315.2358 0 746100 -1315.2358 -1315.2358 0.24577161 0.33225185 -0.33631305 0.74137603 -1315.2358 0 746200 -1315.2358 -1315.2358 1.2666322 2.0834192 0.91880839 0.79766913 -1315.2358 0 746292 -1315.2358 -1315.2358 0.20415009 0.25033147 0.20224405 0.15987475 -1315.2358 0 Loop time of 1.17586 on 1 procs for 561 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.19079597 -1315.23575222 -1315.23575222 Force two-norm initial, final = 10.2685 0.000366603 Force max component initial, final = 9.86363 0.000254533 Final line search alpha, max atom move = 1 0.000254533 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78181 | 0.78181 | 0.78181 | 0.0 | 66.49 Neigh | 0.21939 | 0.21939 | 0.21939 | 0.0 | 18.66 Comm | 0.050827 | 0.050827 | 0.050827 | 0.0 | 4.32 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.06 Other | | 0.123 | | | 10.46 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 = 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 : 746292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746292 -1314.7808 -1314.7808 2433.5516 -601.14843 99.746195 7802.0571 -1314.7808 0 746300 -1314.8003 -1314.8003 -1759.435 -1974.401 -3455.7502 151.84608 -1314.8003 0 746400 -1314.81 -1314.81 40.219672 108.18308 -54.685886 67.161825 -1314.81 0 746500 -1314.8101 -1314.8101 -2.8654103 -12.950821 -6.1278346 10.482424 -1314.8101 0 746600 -1314.8101 -1314.8101 4.9977639 3.8035122 8.4559867 2.7337928 -1314.8101 0 746700 -1314.8101 -1314.8101 1.3031969 2.5101383 0.34617863 1.0532736 -1314.8101 0 746800 -1314.8101 -1314.8101 -0.0005368603 -0.06539057 0.10441956 -0.040639572 -1314.8101 0 746900 -1314.8101 -1314.8101 0.047495052 0.042811038 0.071809073 0.027865045 -1314.8101 0 747000 -1314.8101 -1314.8101 -0.00011270143 0.00051398699 0.00078800941 -0.0016401007 -1314.8101 0 747100 -1314.8101 -1314.8101 2.963191e-08 -8.441737e-09 -2.1594776e-07 3.1328523e-07 -1314.8101 0 747160 -1314.8101 -1314.8101 -4.4092249e-08 -1.2804888e-07 -2.5627244e-08 2.139938e-08 -1314.8101 0 Loop time of 1.70739 on 1 procs for 868 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.7807634 -1314.81014114 -1314.81014114 Force two-norm initial, final = 8.25503 1.39843e-10 Force max component initial, final = 7.93269 1.30238e-10 Final line search alpha, max atom move = 1 1.30238e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2623 | 1.2623 | 1.2623 | 0.0 | 73.93 Neigh | 0.21425 | 0.21425 | 0.21425 | 0.0 | 12.55 Comm | 0.055794 | 0.055794 | 0.055794 | 0.0 | 3.27 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.06 Other | | 0.1739 | | | 10.19 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: 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 = 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 : 747160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747160 -1314.469 -1314.469 1809.8299 -580.50501 101.25797 5908.7367 -1314.469 0 747200 -1314.4854 -1314.4854 6.1843525 -17.347027 34.925535 0.97454926 -1314.4854 0 747300 -1314.4861 -1314.4861 -39.322004 -65.45633 -4.2902185 -48.219465 -1314.4861 0 747400 -1314.4862 -1314.4862 -0.067254227 -3.6700155 8.701151 -5.2328982 -1314.4862 0 747500 -1314.4862 -1314.4862 0.39874662 0.67004092 0.46328707 0.06291188 -1314.4862 0 747600 -1314.4862 -1314.4862 -0.10034518 0.079149366 -0.04232135 -0.33786354 -1314.4862 0 747700 -1314.4862 -1314.4862 0.024864799 0.1899256 -0.014963588 -0.10036762 -1314.4862 0 747800 -1314.4862 -1314.4862 0.121528 0.0015557585 -0.020166104 0.38319435 -1314.4862 0 747900 -1314.4862 -1314.4862 0.080885582 0.3936728 0.24390206 -0.39491811 -1314.4862 0 748000 -1314.4862 -1314.4862 -0.047066706 0.0027144997 -0.028818004 -0.11509661 -1314.4862 0 748100 -1314.4862 -1314.4862 -0.021972296 -0.02861484 -0.027357349 -0.0099446975 -1314.4862 0 748142 -1314.4862 -1314.4862 0.0015850101 0.0070241237 0.005127584 -0.0073966774 -1314.4862 0 Loop time of 1.86918 on 1 procs for 982 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.46897226 -1314.48615406 -1314.48615406 Force two-norm initial, final = 6.26353 1.93925e-05 Force max component initial, final = 6.00956 7.5229e-06 Final line search alpha, max atom move = 1 7.5229e-06 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4511 | 1.4511 | 1.4511 | 0.0 | 77.63 Neigh | 0.15998 | 0.15998 | 0.15998 | 0.0 | 8.56 Comm | 0.068663 | 0.068663 | 0.068663 | 0.0 | 3.67 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.07 Other | | 0.188 | | | 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: 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 = 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 : 748142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748142 -1314.251 -1314.251 1247.6596 -391.22411 6.8536372 4127.3493 -1314.251 0 748200 -1314.2593 -1314.2593 245.72508 232.77409 314.66012 189.74105 -1314.2593 0 748300 -1314.2595 -1314.2595 -5.1395509 -9.6265806 6.1149871 -11.907059 -1314.2595 0 748400 -1314.2595 -1314.2595 -22.454355 -24.30668 -19.206504 -23.84988 -1314.2595 0 748500 -1314.2595 -1314.2595 -0.52019742 -0.43925551 -0.96146895 -0.15986781 -1314.2595 0 748600 -1314.2595 -1314.2595 -0.11210191 -0.24096247 -0.019588978 -0.075754288 -1314.2595 0 748700 -1314.2595 -1314.2595 -0.0019095921 -0.0038133459 -0.0068309311 0.0049155006 -1314.2595 0 748800 -1314.2595 -1314.2595 4.5556112e-06 9.7885522e-06 8.3612777e-06 -4.4829964e-06 -1314.2595 0 748900 -1314.2595 -1314.2595 1.4246118e-06 1.4851144e-06 9.5554157e-07 1.8331795e-06 -1314.2595 0 748902 -1314.2595 -1314.2595 -2.3753146e-07 -1.1596186e-05 1.0396053e-05 4.8753883e-07 -1314.2595 0 Loop time of 1.81383 on 1 procs for 760 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.25104183 -1314.25953346 -1314.25953346 Force two-norm initial, final = 4.372 1.59282e-08 Force max component initial, final = 4.19878 1.17991e-08 Final line search alpha, max atom move = 1 1.17991e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2531 | 1.2531 | 1.2531 | 0.0 | 69.09 Neigh | 0.30619 | 0.30619 | 0.30619 | 0.0 | 16.88 Comm | 0.08428 | 0.08428 | 0.08428 | 0.0 | 4.65 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.05 Other | | 0.1692 | | | 9.33 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: 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 = 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 : 748902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748902 -1314.1234 -1314.1234 733.28371 -217.99484 32.186797 2385.6592 -1314.1234 0 749000 -1314.1264 -1314.1264 -24.313939 -45.104946 -18.415095 -9.4217767 -1314.1264 0 749100 -1314.1264 -1314.1264 -2.4934915 -10.605261 -3.8121996 6.9369859 -1314.1264 0 749200 -1314.1264 -1314.1264 -0.065829877 0.16513377 -0.19926119 -0.16336221 -1314.1264 0 749300 -1314.1264 -1314.1264 0.005137443 0.047642284 0.033247183 -0.065477138 -1314.1264 0 749332 -1314.1264 -1314.1264 -0.067186187 0.25190453 -0.16345382 -0.29000927 -1314.1264 0 Loop time of 0.857044 on 1 procs for 430 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.12344398 -1314.12637375 -1314.12637375 Force two-norm initial, final = 2.52763 0.000430511 Force max component initial, final = 2.42736 0.00029508 Final line search alpha, max atom move = 1 0.00029508 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.605 | 0.605 | 0.605 | 0.0 | 70.59 Neigh | 0.14856 | 0.14856 | 0.14856 | 0.0 | 17.33 Comm | 0.032528 | 0.032528 | 0.032528 | 0.0 | 3.80 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.06 Other | | 0.07031 | | | 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: 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 = 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 : 749332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749332 -1314.085 -1314.085 259.26507 8.415848 42.315105 727.06427 -1314.085 0 749400 -1314.0853 -1314.0853 1.6253721 1.745131 2.9124129 0.21857262 -1314.0853 0 749500 -1314.0853 -1314.0853 -1.214634 -0.42610045 -2.7811788 -0.43662281 -1314.0853 0 749600 -1314.0853 -1314.0853 -0.931404 -2.6425321 0.13656786 -0.2882478 -1314.0853 0 749700 -1314.0853 -1314.0853 0.019540596 0.038198783 -0.010697821 0.031120827 -1314.0853 0 749800 -1314.0853 -1314.0853 0.0087956365 -0.0057405492 0.019492845 0.012634614 -1314.0853 0 749900 -1314.0853 -1314.0853 0.0015177319 0.0011371244 0.00117687 0.0022392013 -1314.0853 0 750000 -1314.0853 -1314.0853 8.6466315e-06 1.1833801e-05 3.8400357e-06 1.0266058e-05 -1314.0853 0 750100 -1314.0853 -1314.0853 -9.655179e-07 -1.7517589e-06 6.6262547e-08 -1.2110574e-06 -1314.0853 0 750125 -1314.0853 -1314.0853 3.5603946e-08 -1.0219421e-07 8.4655407e-08 1.2435064e-07 -1314.0853 0 Loop time of 1.34874 on 1 procs for 793 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 = -1314.08503084 -1314.08531518 -1314.08531518 Force two-norm initial, final = 0.769488 1.99446e-10 Force max component initial, final = 0.739851 1.26538e-10 Final line search alpha, max atom move = 1 1.26538e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1082 | 1.1082 | 1.1082 | 0.0 | 82.17 Neigh | 0.070101 | 0.070101 | 0.070101 | 0.0 | 5.20 Comm | 0.04549 | 0.04549 | 0.04549 | 0.0 | 3.37 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.06 Other | | 0.1239 | | | 9.19 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: 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 = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750125 -1314.1354 -1314.1354 -262.41966 84.253342 -30.59637 -840.91595 -1314.1354 0 750200 -1314.1358 -1314.1358 -5.6834281 1.4191635 -1.8239592 -16.645489 -1314.1358 0 750300 -1314.1358 -1314.1358 2.4060499 2.7329321 2.9414394 1.5437781 -1314.1358 0 750400 -1314.1358 -1314.1358 0.03797009 -0.59665881 0.63827448 0.072294596 -1314.1358 0 750500 -1314.1358 -1314.1358 0.030354744 0.11404829 0.088672025 -0.11165608 -1314.1358 0 750600 -1314.1358 -1314.1358 0.011256099 0.040531929 -0.026076071 0.019312438 -1314.1358 0 750700 -1314.1358 -1314.1358 0.00036775994 -0.0017167093 0.00043082526 0.0023891639 -1314.1358 0 750800 -1314.1358 -1314.1358 0.00014396363 0.00015456233 0.00030806244 -3.0733888e-05 -1314.1358 0 750900 -1314.1358 -1314.1358 -1.9314321e-06 -2.0280137e-06 -1.897437e-06 -1.8688454e-06 -1314.1358 0 Loop time of 2.11138 on 1 procs for 775 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.13542633 -1314.1358221 -1314.1358221 Force two-norm initial, final = 0.89435 3.44902e-09 Force max component initial, final = 0.855735 2.06367e-09 Final line search alpha, max atom move = 1 2.06367e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6578 | 1.6578 | 1.6578 | 0.0 | 78.52 Neigh | 0.13696 | 0.13696 | 0.13696 | 0.0 | 6.49 Comm | 0.10383 | 0.10383 | 0.10383 | 0.0 | 4.92 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.05 Other | | 0.2117 | | | 10.02 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: 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 = 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 : 750900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750900 -1314.2744 -1314.2744 -761.14236 220.30864 -36.416503 -2467.3192 -1314.2744 0 751000 -1314.2776 -1314.2776 -8.0913713 -10.899251 4.0563234 -17.431186 -1314.2776 0 751100 -1314.2776 -1314.2776 -12.395524 5.5704089 -29.080608 -13.676373 -1314.2776 0 751200 -1314.2776 -1314.2776 0.39390656 0.85682692 -0.10154584 0.42643859 -1314.2776 0 751300 -1314.2776 -1314.2776 -0.058651785 -0.16770566 -0.057926777 0.049677085 -1314.2776 0 751400 -1314.2776 -1314.2776 -0.016628946 0.012079333 -0.059630085 -0.0023360846 -1314.2776 0 751500 -1314.2776 -1314.2776 0.0056058119 0.0064596267 0.0064943029 0.0038635061 -1314.2776 0 751600 -1314.2776 -1314.2776 1.2776427e-05 8.7735169e-06 1.0685005e-05 1.887076e-05 -1314.2776 0 751672 -1314.2776 -1314.2776 -3.8451532e-07 -7.0166398e-07 -6.9768701e-08 -3.8211327e-07 -1314.2776 0 Loop time of 1.68587 on 1 procs for 772 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 = -1314.27440211 -1314.27764702 -1314.27764702 Force two-norm initial, final = 2.61161 8.36864e-10 Force max component initial, final = 2.5107 7.13919e-10 Final line search alpha, max atom move = 1 7.13919e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2384 | 1.2384 | 1.2384 | 0.0 | 73.46 Neigh | 0.2141 | 0.2141 | 0.2141 | 0.0 | 12.70 Comm | 0.074588 | 0.074588 | 0.074588 | 0.0 | 4.42 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.06 Other | | 0.1575 | | | 9.34 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: 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 = 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 : 751672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751672 -1314.5043 -1314.5043 -1233.5626 347.40449 -30.645588 -4017.4467 -1314.5043 0 751700 -1314.5123 -1314.5123 -60.356097 50.726822 603.31772 -835.11283 -1314.5123 0 751800 -1314.513 -1314.513 26.503285 -2.0990396 36.844005 44.764889 -1314.513 0 751900 -1314.5131 -1314.5131 0.62372396 -4.1307828 -0.17995947 6.1819141 -1314.5131 0 752000 -1314.5131 -1314.5131 1.4275737 0.63214149 1.2044234 2.4461563 -1314.5131 0 752100 -1314.5131 -1314.5131 -0.02421289 -0.030754069 -0.090218114 0.048333514 -1314.5131 0 752200 -1314.5131 -1314.5131 -0.0019376881 -0.0060848029 0.0082872112 -0.0080154726 -1314.5131 0 752300 -1314.5131 -1314.5131 -0.0011984417 0.00066811409 -0.0037814125 -0.00048202685 -1314.5131 0 752310 -1314.5131 -1314.5131 -0.0052476964 -0.010602455 0.00119005 -0.0063306839 -1314.5131 0 Loop time of 1.67934 on 1 procs for 638 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 = -1314.50428733 -1314.51306549 -1314.51306549 Force two-norm initial, final = 4.25154 1.2801e-05 Force max component initial, final = 4.08764 1.07856e-05 Final line search alpha, max atom move = 1 1.07856e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1818 | 1.1818 | 1.1818 | 0.0 | 70.37 Neigh | 0.26726 | 0.26726 | 0.26726 | 0.0 | 15.91 Comm | 0.094245 | 0.094245 | 0.094245 | 0.0 | 5.61 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.05 Other | | 0.135 | | | 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: 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 = 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 : 752310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752310 -1314.8287 -1314.8287 -1725.7635 455.80999 -85.650816 -5547.4496 -1314.8287 0 752400 -1314.8455 -1314.8455 -296.06695 62.870133 -387.58431 -563.48667 -1314.8455 0 752500 -1314.8458 -1314.8458 3.0268276 1.6536755 7.9493873 -0.52257993 -1314.8458 0 752600 -1314.8458 -1314.8458 7.1866619 9.3454547 3.4652183 8.7493127 -1314.8458 0 752700 -1314.8458 -1314.8458 -0.033737321 0.51411045 -0.43376883 -0.18155359 -1314.8458 0 752800 -1314.8458 -1314.8458 -0.27859527 -0.17082757 -0.30897923 -0.35597902 -1314.8458 0 752900 -1314.8458 -1314.8458 -0.076234322 -0.31175897 0.31003042 -0.22697442 -1314.8458 0 753000 -1314.8458 -1314.8458 0.15956029 0.11108111 0.082784928 0.28481483 -1314.8458 0 753100 -1314.8458 -1314.8458 0.00063581769 -0.0021796725 -0.0014113128 0.0054984384 -1314.8458 0 753131 -1314.8458 -1314.8458 0.0040156371 -0.044298148 0.032376957 0.023968102 -1314.8458 0 Loop time of 1.74669 on 1 procs for 821 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.8286888 -1314.84577497 -1314.84577497 Force two-norm initial, final = 5.86994 6.12972e-05 Force max component initial, final = 5.64336 4.50518e-05 Final line search alpha, max atom move = 1 4.50518e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2792 | 1.2792 | 1.2792 | 0.0 | 73.24 Neigh | 0.24601 | 0.24601 | 0.24601 | 0.0 | 14.08 Comm | 0.079619 | 0.079619 | 0.079619 | 0.0 | 4.56 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.06 Other | | 0.1406 | | | 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: 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 = 174 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 : 753131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753131 -1315.2523 -1315.2523 -2177.2631 550.82579 -76.892998 -7005.7221 -1315.2523 0 753200 -1315.2798 -1315.2798 -41.483218 13.133706 -89.132362 -48.451 -1315.2798 0 753300 -1315.2804 -1315.2804 18.643667 15.063434 23.048225 17.819341 -1315.2804 0 753400 -1315.2804 -1315.2804 -18.081052 1.2386473 -42.861746 -12.620058 -1315.2804 0 753500 -1315.2804 -1315.2804 -3.1357803 0.079550012 -7.267397 -2.2194938 -1315.2804 0 753600 -1315.2804 -1315.2804 -0.33670287 0.94854479 0.47301366 -2.431667 -1315.2804 0 753700 -1315.2804 -1315.2804 -0.31548499 2.3197448 -2.1060871 -1.1601127 -1315.2804 0 753800 -1315.2804 -1315.2804 0.90480938 1.0858932 0.24042759 1.3881074 -1315.2804 0 753900 -1315.2804 -1315.2804 0.016107017 -0.23107093 0.050984152 0.22840783 -1315.2804 0 753968 -1315.2804 -1315.2804 -0.00019553369 -0.0026644758 -0.0040279445 0.0061058192 -1315.2804 0 Loop time of 1.78583 on 1 procs for 837 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 = -1315.25232096 -1315.28038781 -1315.28038781 Force two-norm initial, final = 7.41492 1.8044e-05 Force max component initial, final = 7.12507 6.20982e-06 Final line search alpha, max atom move = 1 6.20982e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2856 | 1.2856 | 1.2856 | 0.0 | 71.99 Neigh | 0.2648 | 0.2648 | 0.2648 | 0.0 | 14.83 Comm | 0.071663 | 0.071663 | 0.071663 | 0.0 | 4.01 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.05 Other | | 0.1626 | | | 9.11 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: 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 = 169 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 : 753968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753968 -1315.7799 -1315.7799 -2702.6059 535.39786 -116.19454 -8527.021 -1315.7799 0 754000 -1315.8187 -1315.8187 91.55616 -23.823174 237.55233 60.939321 -1315.8187 0 754100 -1315.8218 -1315.8218 16.341979 -10.565597 48.130097 11.461438 -1315.8218 0 754200 -1315.822 -1315.822 5.8287209 6.0300027 5.9770349 5.4791251 -1315.822 0 754300 -1315.822 -1315.822 -1.4938446 -0.80129372 -1.6639157 -2.0163244 -1315.822 0 754400 -1315.822 -1315.822 0.0014440708 0.001866672 0.0043310852 -0.0018655447 -1315.822 0 754500 -1315.822 -1315.822 0.00024922604 2.517954e-05 3.0247369e-05 0.00069225121 -1315.822 0 754600 -1315.822 -1315.822 1.3997662e-07 1.7611416e-07 7.1144339e-08 1.7267137e-07 -1315.822 0 754700 -1315.822 -1315.822 1.0776801e-07 -1.0256014e-07 -5.9619274e-08 4.8548344e-07 -1315.822 0 754713 -1315.822 -1315.822 7.2614408e-08 7.5549759e-08 9.0068499e-08 5.2224966e-08 -1315.822 0 Loop time of 1.73261 on 1 procs for 745 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.77985523 -1315.82200983 -1315.82200983 Force two-norm initial, final = 9.01435 1.5533e-10 Force max component initial, final = 8.66953 9.1542e-11 Final line search alpha, max atom move = 1 9.1542e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2383 | 1.2383 | 1.2383 | 0.0 | 71.47 Neigh | 0.21812 | 0.21812 | 0.21812 | 0.0 | 12.59 Comm | 0.076736 | 0.076736 | 0.076736 | 0.0 | 4.43 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.05 Other | | 0.1983 | | | 11.45 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: 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 = 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 : 754713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754713 -1316.4162 -1316.4162 -3172.4626 528.54861 -98.400545 -9947.5359 -1316.4162 0 754800 -1316.4744 -1316.4744 -13.45879 49.781278 -253.03709 162.87944 -1316.4744 0 754900 -1316.4749 -1316.4749 -249.69098 -218.23282 -172.02059 -358.81953 -1316.4749 0 755000 -1316.475 -1316.475 0.1427225 -0.31420584 1.5391638 -0.79679051 -1316.475 0 755100 -1316.475 -1316.475 -0.47602404 -1.0316541 0.036906883 -0.43332491 -1316.475 0 755200 -1316.475 -1316.475 -0.30284528 0.25590668 -0.80325681 -0.36118571 -1316.475 0 755300 -1316.475 -1316.475 -0.49431302 -0.8364996 -0.50732961 -0.13910984 -1316.475 0 755400 -1316.475 -1316.475 -0.13112325 -0.12365083 -0.041453816 -0.22826512 -1316.475 0 755500 -1316.475 -1316.475 -0.00093489853 -0.0027497146 -0.022323135 0.022268154 -1316.475 0 755600 -1316.475 -1316.475 -1.5369111e-05 -0.00033835084 3.2838833e-05 0.00025940467 -1316.475 0 755700 -1316.475 -1316.475 -3.6305724e-05 -0.00032964525 -6.1457164e-05 0.00028218525 -1316.475 0 755800 -1316.475 -1316.475 -4.2752326e-07 7.0480271e-06 5.6535142e-06 -1.3984111e-05 -1316.475 0 755854 -1316.475 -1316.475 6.6055337e-07 2.5811822e-07 1.0934398e-06 6.3010204e-07 -1316.475 0 Loop time of 2.0735 on 1 procs for 1141 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 = -1316.41620086 -1316.47495828 -1316.47495828 Force two-norm initial, final = 10.5134 1.31897e-09 Force max component initial, final = 10.1099 1.11083e-09 Final line search alpha, max atom move = 1 1.11083e-09 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5398 | 1.5398 | 1.5398 | 0.0 | 74.26 Neigh | 0.26223 | 0.26223 | 0.26223 | 0.0 | 12.65 Comm | 0.077856 | 0.077856 | 0.077856 | 0.0 | 3.75 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.07 Other | | 0.192 | | | 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: 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 = 214 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 : 755854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755854 -1317.1643 -1317.1643 -3639.2465 439.61918 -78.96087 -11278.398 -1317.1643 0 755900 -1317.2373 -1317.2373 -1051.136 452.17148 -1993.4085 -1612.171 -1317.2373 0 756000 -1317.2416 -1317.2416 9.2732153 0.76777835 2.4348539 24.617014 -1317.2416 0 756100 -1317.2416 -1317.2416 -11.785921 14.722752 -37.674588 -12.405926 -1317.2416 0 756200 -1317.2416 -1317.2416 -13.783761 -22.862507 -2.7490765 -15.739699 -1317.2416 0 756300 -1317.2416 -1317.2416 -0.8753687 -1.1516081 -0.5917227 -0.88277533 -1317.2416 0 756400 -1317.2416 -1317.2416 -0.70184065 -0.39749268 -1.2929292 -0.41510005 -1317.2416 0 756500 -1317.2416 -1317.2416 0.0075087916 0.0021454648 0.013123553 0.0072573571 -1317.2416 0 756600 -1317.2416 -1317.2416 1.8528324e-07 9.3942199e-06 1.0854879e-05 -1.969325e-05 -1317.2416 0 756628 -1317.2416 -1317.2416 -1.864448e-07 -2.1763877e-07 -2.2209344e-07 -1.1960217e-07 -1317.2416 0 Loop time of 1.60622 on 1 procs for 774 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 = -1317.16428864 -1317.2416408 -1317.2416408 Force two-norm initial, final = 11.9171 4.59898e-10 Force max component initial, final = 11.4572 2.25511e-10 Final line search alpha, max atom move = 1 2.25511e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1468 | 1.1468 | 1.1468 | 0.0 | 71.40 Neigh | 0.26204 | 0.26204 | 0.26204 | 0.0 | 16.31 Comm | 0.059685 | 0.059685 | 0.059685 | 0.0 | 3.72 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.06 Other | | 0.1365 | | | 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: 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 = 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 : 756628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756628 -1318.0232 -1318.0232 -4060.7591 293.62158 6.8834662 -12482.782 -1318.0232 0 756700 -1318.1168 -1318.1168 -399.65913 -363.46743 -243.09337 -592.4166 -1318.1168 0 756800 -1318.1195 -1318.1195 -23.196726 1.464726 -41.594572 -29.460333 -1318.1195 0 756900 -1318.1196 -1318.1196 8.6848737 17.811757 0.22929393 8.0135707 -1318.1196 0 757000 -1318.1196 -1318.1196 -0.1381366 -0.19741681 0.47707399 -0.69406698 -1318.1196 0 757100 -1318.1196 -1318.1196 -0.28973771 -0.034347051 0.54294341 -1.3778095 -1318.1196 0 757200 -1318.1196 -1318.1196 0.28253609 0.12925568 0.69227429 0.026078289 -1318.1196 0 757300 -1318.1196 -1318.1196 -0.06343987 -0.067073876 -0.33540824 0.2121625 -1318.1196 0 757400 -1318.1196 -1318.1196 0.0014835457 0.0012580219 0.00053504922 0.002657566 -1318.1196 0 757500 -1318.1196 -1318.1196 8.4540659e-06 5.0911481e-05 0.00015333197 -0.00017888125 -1318.1196 0 757560 -1318.1196 -1318.1196 -7.8343032e-07 2.6223142e-06 -7.2984863e-07 -4.2427565e-06 -1318.1196 0 Loop time of 1.81189 on 1 procs for 932 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.02319899 -1318.11958927 -1318.11958927 Force two-norm initial, final = 13.186 5.21179e-09 Force max component initial, final = 12.6741 4.30794e-09 Final line search alpha, max atom move = 1 4.30794e-09 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3221 | 1.3221 | 1.3221 | 0.0 | 72.97 Neigh | 0.26727 | 0.26727 | 0.26727 | 0.0 | 14.75 Comm | 0.066141 | 0.066141 | 0.066141 | 0.0 | 3.65 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.06 Other | | 0.1551 | | | 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: 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 = 219 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 : 757560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757560 -1318.9792 -1318.9792 -4450.7127 -32.840722 28.11773 -13347.415 -1318.9792 0 757600 -1319.0838 -1319.0838 -202.65461 105.97068 -283.14837 -430.78614 -1319.0838 0 757700 -1319.0921 -1319.0921 -161.64462 -171.98753 -227.62172 -85.324596 -1319.0921 0 757800 -1319.0924 -1319.0924 -3.4804309 2.9358725 -6.1120584 -7.2651069 -1319.0924 0 757900 -1319.0925 -1319.0925 -28.504375 -76.295368 -17.689349 8.4715925 -1319.0925 0 758000 -1319.0925 -1319.0925 3.1554255 3.2953529 -0.16501749 6.3359409 -1319.0925 0 758100 -1319.0925 -1319.0925 -1.0739773 -0.67502007 -1.7265786 -0.82033306 -1319.0925 0 758200 -1319.0925 -1319.0925 -0.36755349 -0.063551157 -0.91179262 -0.12731671 -1319.0925 0 758300 -1319.0925 -1319.0925 0.62182907 1.4134287 1.5819864 -1.1299279 -1319.0925 0 758400 -1319.0925 -1319.0925 -0.087686916 -0.1435043 -0.052117655 -0.067438797 -1319.0925 0 758481 -1319.0925 -1319.0925 -0.001462639 -0.024478642 0.030423847 -0.010333122 -1319.0925 0 Loop time of 1.91271 on 1 procs for 921 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.97923287 -1319.0924526 -1319.0924526 Force two-norm initial, final = 14.1044 4.13333e-05 Force max component initial, final = 13.5445 3.08564e-05 Final line search alpha, max atom move = 1 3.08564e-05 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3391 | 1.3391 | 1.3391 | 0.0 | 70.01 Neigh | 0.32627 | 0.32627 | 0.32627 | 0.0 | 17.06 Comm | 0.069067 | 0.069067 | 0.069067 | 0.0 | 3.61 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.06 Other | | 0.1768 | | | 9.25 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: 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 = 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 : 758481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758481 -1320.002 -1320.002 -4613.7209 -435.95151 247.10528 -13652.316 -1320.002 0 758500 -1320.104 -1320.104 -162.11701 -595.21295 211.76917 -102.90725 -1320.104 0 758600 -1320.1231 -1320.1231 -48.587473 -217.4156 69.426109 2.2270748 -1320.1231 0 758700 -1320.1232 -1320.1232 -43.735458 19.992133 -99.230221 -51.968286 -1320.1232 0 758800 -1320.1232 -1320.1232 6.9325403 15.497327 -2.33334 7.6336344 -1320.1232 0 758900 -1320.1232 -1320.1232 -0.38751041 -0.63035034 -0.44554022 -0.086640678 -1320.1232 0 759000 -1320.1232 -1320.1232 -1.0374535 0.22714267 -2.1306028 -1.2089003 -1320.1232 0 759100 -1320.1232 -1320.1232 0.51195276 0.12726115 0.91464559 0.49395154 -1320.1232 0 759200 -1320.1232 -1320.1232 -0.35429395 -1.0386061 -0.52983212 0.5055564 -1320.1232 0 759300 -1320.1232 -1320.1232 -0.13781534 -0.24060648 -0.079469472 -0.093370071 -1320.1232 0 759400 -1320.1232 -1320.1232 -0.019567428 -0.010828573 -0.019773318 -0.028100393 -1320.1232 0 759500 -1320.1232 -1320.1232 -0.0086687706 -0.0044890344 -0.0056998905 -0.015817387 -1320.1232 0 759514 -1320.1232 -1320.1232 0.0056431778 0.03140231 -0.0052706389 -0.0092021377 -1320.1232 0 Loop time of 2.623 on 1 procs for 1033 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 = -1320.00201176 -1320.12321157 -1320.12321157 Force two-norm initial, final = 14.4488 3.62891e-05 Force max component initial, final = 13.8456 3.18241e-05 Final line search alpha, max atom move = 1 3.18241e-05 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7713 | 1.7713 | 1.7713 | 0.0 | 67.53 Neigh | 0.45586 | 0.45586 | 0.45586 | 0.0 | 17.38 Comm | 0.1573 | 0.1573 | 0.1573 | 0.0 | 6.00 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0014122 | 0.0014122 | 0.0014122 | 0.0 | 0.05 Other | | 0.2368 | | | 9.03 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: 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 = 232 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 : 759514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759514 -1321.0288 -1321.0288 -4557.9747 -1005.9967 519.29868 -13187.226 -1321.0288 0 759600 -1321.141 -1321.141 -119.24007 196.37941 -364.69991 -189.3997 -1321.141 0 759700 -1321.1439 -1321.1439 -1.5588481 -4.4022044 -2.0616991 1.7873594 -1321.1439 0 759800 -1321.1439 -1321.1439 2.3104537 2.0845659 2.9203 1.9264952 -1321.1439 0 759900 -1321.1439 -1321.1439 -0.69537206 2.0116008 -4.6051356 0.50741853 -1321.1439 0 760000 -1321.1439 -1321.1439 0.4854914 0.88232284 2.1053657 -1.5312143 -1321.1439 0 760100 -1321.1439 -1321.1439 0.479278 0.29836982 0.58008263 0.55938156 -1321.1439 0 760108 -1321.1439 -1321.1439 0.64112485 0.67444863 1.0921852 0.15674069 -1321.1439 0 Loop time of 1.49536 on 1 procs for 594 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.02882124 -1321.1438843 -1321.1438843 Force two-norm initial, final = 14.0054 0.0013122 Force max component initial, final = 13.3659 0.00110638 Final line search alpha, max atom move = 1 0.00110638 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96046 | 0.96046 | 0.96046 | 0.0 | 64.23 Neigh | 0.36239 | 0.36239 | 0.36239 | 0.0 | 24.23 Comm | 0.069156 | 0.069156 | 0.069156 | 0.0 | 4.62 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.05 Other | | 0.1025 | | | 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: 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 = 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 : 760108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760108 -1321.9618 -1321.9618 -4074.3758 -1643.159 1015.4416 -11595.41 -1321.9618 0 760200 -1322.0485 -1322.0485 75.317726 111.72602 60.661639 53.565518 -1322.0485 0 760300 -1322.0505 -1322.0505 -2.9167776 -26.053084 10.699311 6.6034402 -1322.0505 0 760400 -1322.0505 -1322.0505 -20.657955 -23.97089 -8.7207861 -29.282188 -1322.0505 0 760500 -1322.0505 -1322.0505 -0.56111536 -0.060614308 -0.56259057 -1.0601412 -1322.0505 0 760600 -1322.0505 -1322.0505 0.42132589 1.4264639 0.20394877 -0.36643496 -1322.0505 0 760700 -1322.0505 -1322.0505 -0.026404986 -0.063261424 0.021658349 -0.037611883 -1322.0505 0 760800 -1322.0505 -1322.0505 -0.010525791 -0.013933025 -6.9604913e-05 -0.017574744 -1322.0505 0 760900 -1322.0505 -1322.0505 -1.0711505e-05 -2.6000503e-05 -2.9113353e-05 2.2979339e-05 -1322.0505 0 761000 -1322.0505 -1322.0505 3.7412223e-06 -7.965666e-07 9.3772958e-06 2.6429376e-06 -1322.0505 0 761037 -1322.0505 -1322.0505 2.1021334e-07 4.9464185e-07 8.9046242e-09 1.2709355e-07 -1322.0505 0 Loop time of 1.71353 on 1 procs for 929 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 = -1321.96175286 -1322.05046646 -1322.05046646 Force two-norm initial, final = 12.4343 8.24213e-10 Force max component initial, final = 11.7459 5.00795e-10 Final line search alpha, max atom move = 1 5.00795e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2736 | 1.2736 | 1.2736 | 0.0 | 74.32 Neigh | 0.20693 | 0.20693 | 0.20693 | 0.0 | 12.08 Comm | 0.069112 | 0.069112 | 0.069112 | 0.0 | 4.03 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.06 Other | | 0.1626 | | | 9.49 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: 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 = 178 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761037 -1322.6694 -1322.6694 -2997.027 -2232.5684 1671.5608 -8430.0735 -1322.6694 0 761100 -1322.7152 -1322.7152 -8.2939544 214.4668 -533.43699 294.08832 -1322.7152 0 761200 -1322.7167 -1322.7167 3.5633337 -0.25768445 3.79306 7.1546256 -1322.7167 0 761300 -1322.7167 -1322.7167 -1.7997277 -1.9146541 -1.1884933 -2.2960358 -1322.7167 0 761400 -1322.7167 -1322.7167 0.04411313 2.1691053 -4.0747187 2.0379528 -1322.7167 0 761500 -1322.7167 -1322.7167 -0.62013278 -1.7517902 0.39582061 -0.5044287 -1322.7167 0 761600 -1322.7167 -1322.7167 0.0002594576 0.00042354556 0.0085768079 -0.0082219807 -1322.7167 0 761700 -1322.7167 -1322.7167 3.896264e-05 -8.2267915e-06 -8.0584869e-05 0.00020569958 -1322.7167 0 761728 -1322.7167 -1322.7167 3.3684811e-05 4.3146662e-05 7.4384647e-05 -1.6476875e-05 -1322.7167 0 Loop time of 1.89501 on 1 procs for 691 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.66943599 -1322.71674798 -1322.71674798 Force two-norm initial, final = 9.37837 1.01251e-07 Force max component initial, final = 8.53544 7.52802e-08 Final line search alpha, max atom move = 1 7.52802e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3186 | 1.3186 | 1.3186 | 0.0 | 69.58 Neigh | 0.30694 | 0.30694 | 0.30694 | 0.0 | 16.20 Comm | 0.049079 | 0.049079 | 0.049079 | 0.0 | 2.59 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.04 Other | | 0.2194 | | | 11.58 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 = 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 : 761728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761728 -1323.0351 -1323.0351 -1691.0784 -2883.0178 2298.4568 -4488.6742 -1323.0351 0 761800 -1323.0471 -1323.0471 -127.144 -222.13323 116.29725 -275.59602 -1323.0471 0 761900 -1323.0474 -1323.0474 -13.799439 -8.2512491 -22.574579 -10.572487 -1323.0474 0 762000 -1323.0474 -1323.0474 1.6551336 2.0163983 5.0210889 -2.0720864 -1323.0474 0 762100 -1323.0474 -1323.0474 -0.55171111 0.95091356 -1.0578887 -1.5481582 -1323.0474 0 762200 -1323.0474 -1323.0474 -0.020217684 -0.045633493 -0.2066109 0.19159134 -1323.0474 0 762300 -1323.0474 -1323.0474 -0.0043108688 -0.0016844134 -0.0015652772 -0.0096829157 -1323.0474 0 762400 -1323.0474 -1323.0474 0.0087995737 0.0070389188 0.011584288 0.007775514 -1323.0474 0 762500 -1323.0474 -1323.0474 3.253799e-07 -3.3445341e-06 -3.5559019e-06 7.8765757e-06 -1323.0474 0 762600 -1323.0474 -1323.0474 -1.2122179e-08 5.5057354e-08 -6.5257931e-08 -2.616596e-08 -1323.0474 0 762650 -1323.0474 -1323.0474 1.890634e-08 2.1665773e-08 1.0365848e-08 2.46874e-08 -1323.0474 0 Loop time of 1.73481 on 1 procs for 922 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.03507251 -1323.04736056 -1323.04736056 Force two-norm initial, final = 6.03385 3.81043e-11 Force max component initial, final = 4.54327 2.49888e-11 Final line search alpha, max atom move = 1 2.49888e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3784 | 1.3784 | 1.3784 | 0.0 | 79.46 Neigh | 0.13187 | 0.13187 | 0.13187 | 0.0 | 7.60 Comm | 0.059875 | 0.059875 | 0.059875 | 0.0 | 3.45 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.06 Other | | 0.1633 | | | 9.41 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: 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 = 122 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 : 762650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762650 -1323.027 -1323.027 71.304731 -2979.9224 2845.4844 348.3522 -1323.027 0 762700 -1323.0277 -1323.0277 -14.228193 9.3324669 -29.842533 -22.174512 -1323.0277 0 762800 -1323.0277 -1323.0277 2.324581 1.7421169 2.5688806 2.6627455 -1323.0277 0 762900 -1323.0277 -1323.0277 0.068884463 -0.30953334 0.44447715 0.071709572 -1323.0277 0 763000 -1323.0277 -1323.0277 -0.67496629 -0.68777541 -1.2122816 -0.12484189 -1323.0277 0 763023 -1323.0277 -1323.0277 -0.047076069 -0.045295101 0.004234806 -0.10016791 -1323.0277 0 Loop time of 0.677317 on 1 procs for 373 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.02702704 -1323.02773863 -1323.02773863 Force two-norm initial, final = 4.18603 0.000138853 Force max component initial, final = 3.01565 0.000101368 Final line search alpha, max atom move = 1 0.000101368 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51604 | 0.51604 | 0.51604 | 0.0 | 76.19 Neigh | 0.068956 | 0.068956 | 0.068956 | 0.0 | 10.18 Comm | 0.025673 | 0.025673 | 0.025673 | 0.0 | 3.79 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.07 Other | | 0.0661 | | | 9.76 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: 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 = 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 : 763023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763023 -1322.7207 -1322.7207 1467.9956 -2878.6301 3107.8083 4174.8087 -1322.7207 0 763100 -1322.7313 -1322.7313 -28.006589 -70.172336 -64.053628 50.206197 -1322.7313 0 763200 -1322.7315 -1322.7315 -3.6060828 27.951685 4.7175741 -43.487508 -1322.7315 0 763300 -1322.7316 -1322.7316 0.2738842 0.28050577 0.11064861 0.43049822 -1322.7316 0 763400 -1322.7316 -1322.7316 -0.27612998 -0.29506084 -0.12018656 -0.41314254 -1322.7316 0 763500 -1322.7316 -1322.7316 0.092301915 -0.35485636 0.12764266 0.50411944 -1322.7316 0 763600 -1322.7316 -1322.7316 0.13731365 0.18212621 0.015944552 0.21387017 -1322.7316 0 763700 -1322.7316 -1322.7316 -0.0073138922 -0.054128014 0.10206528 -0.069878938 -1322.7316 0 763800 -1322.7316 -1322.7316 -7.8076674e-05 1.6694638e-05 0.00046613843 -0.00071706309 -1322.7316 0 763900 -1322.7316 -1322.7316 -8.2420604e-06 -2.904264e-05 -2.2042099e-05 2.6358557e-05 -1322.7316 0 763911 -1322.7316 -1322.7316 2.4275342e-06 -1.0902162e-05 1.2288207e-05 5.8965579e-06 -1322.7316 0 Loop time of 1.81909 on 1 procs for 888 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 = -1322.72070159 -1322.73155415 -1322.73155415 Force two-norm initial, final = 6.16493 8.13725e-08 Force max component initial, final = 4.22489 2.1303e-08 Final line search alpha, max atom move = 1 2.1303e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3599 | 1.3599 | 1.3599 | 0.0 | 74.76 Neigh | 0.22292 | 0.22292 | 0.22292 | 0.0 | 12.25 Comm | 0.06027 | 0.06027 | 0.06027 | 0.0 | 3.31 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.06 Other | | 0.1747 | | | 9.60 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: 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 = 128 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 : 763911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763911 -1322.2493 -1322.2493 2369.9915 -2565.8338 3093.3637 6582.4446 -1322.2493 0 764000 -1322.2739 -1322.2739 68.490672 90.293334 313.98296 -198.80428 -1322.2739 0 764100 -1322.2741 -1322.2741 2.0199639 -0.576606 4.9687789 1.6677189 -1322.2741 0 764200 -1322.2741 -1322.2741 -4.4995638 -7.0724458 1.0488301 -7.4750756 -1322.2741 0 764300 -1322.2741 -1322.2741 1.0731632 1.0745414 1.164561 0.98038718 -1322.2741 0 764400 -1322.2741 -1322.2741 -0.28231673 -1.3282565 -0.1383889 0.61969519 -1322.2741 0 764500 -1322.2741 -1322.2741 -0.013747465 -0.037930277 -0.0143456 0.011033482 -1322.2741 0 764600 -1322.2741 -1322.2741 -0.002821426 0.036176086 0.00278402 -0.047424384 -1322.2741 0 764700 -1322.2741 -1322.2741 9.0333506e-05 -0.0014585206 0.0021015881 -0.000372067 -1322.2741 0 764800 -1322.2741 -1322.2741 0.00043882178 0.00036764166 0.00048048181 0.00046834187 -1322.2741 0 764900 -1322.2741 -1322.2741 1.3830753e-05 -1.2157936e-05 4.6482593e-05 7.1676012e-06 -1322.2741 0 765000 -1322.2741 -1322.2741 1.45966e-06 7.060468e-07 1.8183444e-06 1.8545888e-06 -1322.2741 0 765086 -1322.2741 -1322.2741 1.4963521e-08 -7.0889594e-10 -2.4689738e-08 7.0289198e-08 -1322.2741 0 Loop time of 2.6152 on 1 procs for 1175 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.24929577 -1322.27411128 -1322.27411128 Force two-norm initial, final = 8.0786 8.13312e-11 Force max component initial, final = 6.66235 7.1138e-11 Final line search alpha, max atom move = 1 7.1138e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9584 | 1.9584 | 1.9584 | 0.0 | 74.88 Neigh | 0.30959 | 0.30959 | 0.30959 | 0.0 | 11.84 Comm | 0.098772 | 0.098772 | 0.098772 | 0.0 | 3.78 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.05 Other | | 0.2468 | | | 9.44 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 = 147 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 : 765086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765086 -1321.7317 -1321.7317 2671.5581 -2196.346 2785.0561 7425.9642 -1321.7317 0 765100 -1321.7567 -1321.7567 272.49972 -260.94072 612.86691 465.57297 -1321.7567 0 765200 -1321.7626 -1321.7626 262.13787 329.94076 70.440795 386.03205 -1321.7626 0 765300 -1321.7627 -1321.7627 -2.5466374 0.54742038 -6.5013482 -1.6859844 -1321.7627 0 765400 -1321.7627 -1321.7627 -0.82953233 -1.3886659 -1.1404082 0.040477057 -1321.7627 0 765500 -1321.7627 -1321.7627 0.31899425 1.6963207 -0.29435446 -0.44498345 -1321.7627 0 765600 -1321.7627 -1321.7627 -0.44789038 0.02587875 -0.78468182 -0.58486807 -1321.7627 0 765700 -1321.7627 -1321.7627 0.0042982201 0.0067636792 0.0038947669 0.0022362142 -1321.7627 0 765800 -1321.7627 -1321.7627 8.1591556e-06 1.391938e-06 -1.1481318e-05 3.4566847e-05 -1321.7627 0 765866 -1321.7627 -1321.7627 3.2362102e-08 -8.6984489e-08 1.8294578e-07 1.1250134e-09 -1321.7627 0 Loop time of 1.50354 on 1 procs for 780 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.73172281 -1321.76266467 -1321.76266467 Force two-norm initial, final = 8.65407 3.86895e-10 Force max component initial, final = 7.51785 1.8524e-10 Final line search alpha, max atom move = 1 1.8524e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0991 | 1.0991 | 1.0991 | 0.0 | 73.10 Neigh | 0.22818 | 0.22818 | 0.22818 | 0.0 | 15.18 Comm | 0.061633 | 0.061633 | 0.061633 | 0.0 | 4.10 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.06 Other | | 0.1136 | | | 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: 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 = 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 : 765866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765866 -1321.2443 -1321.2443 2571.1713 -1795.4876 2339.1732 7169.8283 -1321.2443 0 765900 -1321.271 -1321.271 -76.274635 -155.48327 -110.04362 36.702988 -1321.271 0 766000 -1321.2727 -1321.2727 6.0388236 -4.3976047 4.4470884 18.066987 -1321.2727 0 766100 -1321.2728 -1321.2728 -3.0638325 1.2288165 -7.443909 -2.9764049 -1321.2728 0 766200 -1321.2728 -1321.2728 1.8540885 1.0412783 2.637112 1.8838751 -1321.2728 0 766300 -1321.2728 -1321.2728 -2.8091621 -2.6970248 -2.4438829 -3.2865786 -1321.2728 0 766400 -1321.2728 -1321.2728 0.11474037 0.3521035 -0.012513248 0.0046308665 -1321.2728 0 766500 -1321.2728 -1321.2728 -0.035991516 0.13296219 0.31643281 -0.55736956 -1321.2728 0 766600 -1321.2728 -1321.2728 -0.71480984 -1.1468159 -0.39901164 -0.59860194 -1321.2728 0 766644 -1321.2728 -1321.2728 -0.047255592 -0.04975382 -0.08375049 -0.0082624658 -1321.2728 0 Loop time of 1.26937 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 = -1321.2443101 -1321.27278722 -1321.27278722 Force two-norm initial, final = 8.16487 0.000122072 Force max component initial, final = 7.26049 8.48261e-05 Final line search alpha, max atom move = 1 8.48261e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95925 | 0.95925 | 0.95925 | 0.0 | 75.57 Neigh | 0.15344 | 0.15344 | 0.15344 | 0.0 | 12.09 Comm | 0.046451 | 0.046451 | 0.046451 | 0.0 | 3.66 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.07 Other | | 0.1092 | | | 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: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 Neighbor list builds = 153 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 : 766644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766644 -1320.8291 -1320.8291 2216.5177 -1416.626 1879.8401 6186.3391 -1320.8291 0 766700 -1320.8495 -1320.8495 -68.278089 -71.207906 -106.53013 -27.096227 -1320.8495 0 766800 -1320.8502 -1320.8502 -27.553875 -60.53997 11.508402 -33.630056 -1320.8502 0 766900 -1320.8502 -1320.8502 15.008206 6.7772075 28.977662 9.2697483 -1320.8502 0 767000 -1320.8502 -1320.8502 1.0856518 1.0553241 1.4214908 0.7801404 -1320.8502 0 767100 -1320.8502 -1320.8502 -0.10817772 0.028571649 -0.034224256 -0.31888054 -1320.8502 0 767187 -1320.8502 -1320.8502 -0.010387721 0.20362696 -0.055912174 -0.17887795 -1320.8502 0 Loop time of 0.952007 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.82911446 -1320.85022188 -1320.85022188 Force two-norm initial, final = 6.97586 0.000342326 Force max component initial, final = 6.26621 0.000206319 Final line search alpha, max atom move = 1 0.000206319 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65964 | 0.65964 | 0.65964 | 0.0 | 69.29 Neigh | 0.18291 | 0.18291 | 0.18291 | 0.0 | 19.21 Comm | 0.035914 | 0.035914 | 0.035914 | 0.0 | 3.77 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.06 Other | | 0.07289 | | | 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: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 Neighbor list builds = 188 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767187 -1320.5089 -1320.5089 1757.4303 -978.35919 1420.5464 4830.1036 -1320.5089 0 767200 -1320.5193 -1320.5193 259.42673 101.96861 445.7922 230.51939 -1320.5193 0 767300 -1320.5218 -1320.5218 157.911 33.794103 155.71082 284.22806 -1320.5218 0 767400 -1320.5218 -1320.5218 0.31553085 7.9376068 3.317442 -10.308456 -1320.5218 0 767500 -1320.5218 -1320.5218 -2.798614 -2.6950652 -0.65190259 -5.0488742 -1320.5218 0 767600 -1320.5218 -1320.5218 0.14784803 0.3921648 -0.70475056 0.75612984 -1320.5218 0 767690 -1320.5218 -1320.5218 -0.061925069 -0.097522666 -0.027604017 -0.060648524 -1320.5218 0 Loop time of 0.970399 on 1 procs for 503 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.50894372 -1320.52181607 -1320.52181607 Force two-norm initial, final = 5.40637 0.000121118 Force max component initial, final = 4.89359 9.88273e-05 Final line search alpha, max atom move = 1 9.88273e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6892 | 0.6892 | 0.6892 | 0.0 | 71.02 Neigh | 0.15627 | 0.15627 | 0.15627 | 0.0 | 16.10 Comm | 0.037402 | 0.037402 | 0.037402 | 0.0 | 3.85 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.06 Other | | 0.08684 | | | 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: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 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 : 767690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767690 -1320.2945 -1320.2945 1126.9144 -744.25774 901.41258 3223.5884 -1320.2945 0 767700 -1320.2991 -1320.2991 904.01057 1066.9311 858.0103 787.09036 -1320.2991 0 767800 -1320.3003 -1320.3003 -5.3874229 46.650452 -3.7753072 -59.037414 -1320.3003 0 767900 -1320.3004 -1320.3004 1.1167042 8.3650528 -1.4544286 -3.5605115 -1320.3004 0 768000 -1320.3004 -1320.3004 -1.1157552 -1.0321541 -1.289844 -1.0252676 -1320.3004 0 768100 -1320.3004 -1320.3004 -0.13732633 -0.2755576 0.056227076 -0.19264846 -1320.3004 0 768200 -1320.3004 -1320.3004 -0.22660142 -0.44696114 -0.12072602 -0.1121171 -1320.3004 0 768256 -1320.3004 -1320.3004 0.054261065 0.13939518 0.021465891 0.0019221276 -1320.3004 0 Loop time of 0.988517 on 1 procs for 566 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 = -1320.29451269 -1320.30035391 -1320.30035391 Force two-norm initial, final = 3.61461 0.00016998 Force max component initial, final = 3.26656 0.000141275 Final line search alpha, max atom move = 1 0.000141275 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73897 | 0.73897 | 0.73897 | 0.0 | 74.75 Neigh | 0.11958 | 0.11958 | 0.11958 | 0.0 | 12.10 Comm | 0.038391 | 0.038391 | 0.038391 | 0.0 | 3.88 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.07 Other | | 0.09078 | | | 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: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 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 : 768256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768256 -1320.1915 -1320.1915 551.88316 -346.48354 428.91227 1573.2208 -1320.1915 0 768300 -1320.1928 -1320.1928 -16.337938 -7.4135849 -13.396812 -28.203417 -1320.1928 0 768400 -1320.1929 -1320.1929 11.843083 6.2386009 20.835448 8.4552005 -1320.1929 0 768500 -1320.1929 -1320.1929 -0.040782077 0.36075036 0.2446811 -0.72777769 -1320.1929 0 768600 -1320.1929 -1320.1929 -0.094831305 -0.07541599 -0.24528033 0.036202407 -1320.1929 0 768690 -1320.1929 -1320.1929 -0.087593474 -0.30236018 -0.49246456 0.53204432 -1320.1929 0 Loop time of 0.75986 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.19145979 -1320.1928632 -1320.1928632 Force two-norm initial, final = 1.75752 0.000797333 Force max component initial, final = 1.59439 0.000539199 Final line search alpha, max atom move = 1 0.000539199 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54666 | 0.54666 | 0.54666 | 0.0 | 71.94 Neigh | 0.11659 | 0.11659 | 0.11659 | 0.0 | 15.34 Comm | 0.029312 | 0.029312 | 0.029312 | 0.0 | 3.86 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.06 Other | | 0.06672 | | | 8.78 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 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 : 768690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768690 -1320.2006 -1320.2006 18.966847 38.663045 56.314242 -38.076747 -1320.2006 0 768700 -1320.2006 -1320.2006 12.209876 13.942917 9.4841117 13.202599 -1320.2006 0 768800 -1320.2006 -1320.2006 0.42334005 0.32246467 0.63642405 0.31113143 -1320.2006 0 768900 -1320.2006 -1320.2006 0.0017704936 0.01268698 -0.010077204 0.0027017053 -1320.2006 0 769000 -1320.2006 -1320.2006 0.00015076426 -6.3620608e-05 -0.00045189364 0.00096780703 -1320.2006 0 769094 -1320.2006 -1320.2006 4.203724e-05 3.3705473e-05 4.1482746e-05 5.0923502e-05 -1320.2006 0 Loop time of 0.549196 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 = -1320.20059707 -1320.20060001 -1320.20060001 Force two-norm initial, final = 0.0829602 7.49735e-08 Force max component initial, final = 0.0570754 5.1612e-08 Final line search alpha, max atom move = 1 5.1612e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4639 | 0.4639 | 0.4639 | 0.0 | 84.47 Neigh | 0.010768 | 0.010768 | 0.010768 | 0.0 | 1.96 Comm | 0.019936 | 0.019936 | 0.019936 | 0.0 | 3.63 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.08 Other | | 0.05408 | | | 9.85 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769094 -1320.3225 -1320.3225 -658.35311 306.03939 -498.17711 -1782.9216 -1320.3225 0 769100 -1320.3237 -1320.3237 -241.4866 -152.68363 -298.08093 -273.69525 -1320.3237 0 769200 -1320.3243 -1320.3243 -4.1309282 4.7282209 -10.504631 -6.616374 -1320.3243 0 769300 -1320.3243 -1320.3243 -4.8417468 -7.2471492 -3.5966982 -3.6813931 -1320.3243 0 769400 -1320.3243 -1320.3243 0.96252422 1.4716324 0.051011957 1.3649283 -1320.3243 0 769500 -1320.3243 -1320.3243 -0.079459258 -0.029307375 -0.071784725 -0.13728567 -1320.3243 0 769600 -1320.3243 -1320.3243 0.011421716 -0.022350178 0.0079768599 0.048638467 -1320.3243 0 769678 -1320.3243 -1320.3243 -0.0012276925 0.00093842036 -0.0019805769 -0.0026409209 -1320.3243 0 Loop time of 0.905208 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 = -1320.32251946 -1320.32428158 -1320.32428158 Force two-norm initial, final = 1.9734 3.54847e-06 Force max component initial, final = 1.80702 2.67664e-06 Final line search alpha, max atom move = 1 2.67664e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67607 | 0.67607 | 0.67607 | 0.0 | 74.69 Neigh | 0.11468 | 0.11468 | 0.11468 | 0.0 | 12.67 Comm | 0.034328 | 0.034328 | 0.034328 | 0.0 | 3.79 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.07 Other | | 0.07939 | | | 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 118 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 : 769678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769678 -1320.555 -1320.555 -1136.1022 755.54821 -911.54926 -3252.3054 -1320.555 0 769700 -1320.5606 -1320.5606 -401.18414 -346.50532 -203.07102 -653.97608 -1320.5606 0 769800 -1320.5613 -1320.5613 -69.396471 -167.9562 32.47736 -72.710572 -1320.5613 0 769900 -1320.5613 -1320.5613 -10.474658 -5.0063653 -7.0776947 -19.339914 -1320.5613 0 770000 -1320.5613 -1320.5613 -1.1135062 -3.1440264 -3.4592141 3.262722 -1320.5613 0 770100 -1320.5613 -1320.5613 -0.82906946 -1.8294417 0.040759907 -0.69852663 -1320.5613 0 770117 -1320.5613 -1320.5613 0.18063175 0.015390596 0.39697654 0.1295281 -1320.5613 0 Loop time of 0.729124 on 1 procs for 439 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.55503062 -1320.56129387 -1320.56129387 Force two-norm initial, final = 3.64636 0.000491399 Force max component initial, final = 3.29603 0.000402269 Final line search alpha, max atom move = 1 0.000402269 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50857 | 0.50857 | 0.50857 | 0.0 | 69.75 Neigh | 0.13191 | 0.13191 | 0.13191 | 0.0 | 18.09 Comm | 0.028187 | 0.028187 | 0.028187 | 0.0 | 3.87 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.07 Other | | 0.05986 | | | 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: 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 = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770117 -1320.8913 -1320.8913 -1665.3739 1001.769 -1343.3548 -4654.536 -1320.8913 0 770200 -1320.9041 -1320.9041 -27.142872 -572.88679 21.109654 470.34852 -1320.9041 0 770300 -1320.9043 -1320.9043 -3.7602775 -3.9261783 -5.0516974 -2.3029566 -1320.9043 0 770400 -1320.9043 -1320.9043 -0.17324153 -0.49055443 -0.53440667 0.5052365 -1320.9043 0 770500 -1320.9043 -1320.9043 1.2682214 1.4747029 4.8098023 -2.479841 -1320.9043 0 770600 -1320.9043 -1320.9043 0.0086841472 -0.00060725111 0.0095157536 0.017143939 -1320.9043 0 770700 -1320.9043 -1320.9043 0.00045106736 0.00025939768 0.00065079 0.0004430144 -1320.9043 0 770782 -1320.9043 -1320.9043 3.138486e-06 4.3662442e-06 1.278913e-06 3.7703006e-06 -1320.9043 0 Loop time of 1.0694 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.89126091 -1320.90431516 -1320.90431516 Force two-norm initial, final = 5.21232 5.99548e-09 Force max component initial, final = 4.71651 4.42331e-09 Final line search alpha, max atom move = 1 4.42331e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80707 | 0.80707 | 0.80707 | 0.0 | 75.47 Neigh | 0.12434 | 0.12434 | 0.12434 | 0.0 | 11.63 Comm | 0.040086 | 0.040086 | 0.040086 | 0.0 | 3.75 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.07 Other | | 0.09702 | | | 9.07 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: 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 = 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 : 770782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770782 -1321.3179 -1321.3179 -2108.0295 1302.8432 -1785.8595 -5841.0723 -1321.3179 0 770800 -1321.3358 -1321.3358 -40.146633 -19.095082 -64.565004 -36.779813 -1321.3358 0 770900 -1321.3386 -1321.3386 17.858511 81.374161 -20.028642 -7.769985 -1321.3386 0 771000 -1321.3387 -1321.3387 -0.97242598 -2.8858427 -1.7967754 1.7653402 -1321.3387 0 771100 -1321.3387 -1321.3387 -0.32264701 -0.048418894 -0.4309509 -0.48857125 -1321.3387 0 771200 -1321.3387 -1321.3387 0.36048458 0.95806368 0.90743732 -0.78404725 -1321.3387 0 771300 -1321.3387 -1321.3387 -0.02983425 -0.020851128 -0.022867748 -0.045783875 -1321.3387 0 771400 -1321.3387 -1321.3387 -0.022746966 -0.038180508 0.017877329 -0.047937718 -1321.3387 0 771500 -1321.3387 -1321.3387 0.011889248 0.0071677612 0.018505926 0.0099940573 -1321.3387 0 771600 -1321.3387 -1321.3387 1.0833401e-05 5.398958e-06 1.7025227e-05 1.0076017e-05 -1321.3387 0 771700 -1321.3387 -1321.3387 2.7710727e-07 3.5476285e-07 3.1842751e-07 1.5813145e-07 -1321.3387 0 771752 -1321.3387 -1321.3387 -8.2749313e-09 5.1377711e-08 -9.9555395e-10 -7.5206951e-08 -1321.3387 0 Loop time of 1.72772 on 1 procs for 970 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 = -1321.31793657 -1321.33873461 -1321.33873461 Force two-norm initial, final = 6.57581 1.05812e-10 Force max component initial, final = 5.91773 7.61966e-11 Final line search alpha, max atom move = 1 7.61966e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2826 | 1.2826 | 1.2826 | 0.0 | 74.24 Neigh | 0.19809 | 0.19809 | 0.19809 | 0.0 | 11.47 Comm | 0.061779 | 0.061779 | 0.061779 | 0.0 | 3.58 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.07 Other | | 0.1838 | | | 10.64 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: 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 = 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 : 771752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771752 -1321.8099 -1321.8099 -2356.1004 1655.959 -2178.5689 -6545.6914 -1321.8099 0 771800 -1321.8359 -1321.8359 5.8678305 89.439252 212.09967 -283.93543 -1321.8359 0 771900 -1321.837 -1321.837 10.624083 -0.65507144 24.582873 7.9444481 -1321.837 0 772000 -1321.837 -1321.837 -7.3542005 -10.92777 -7.3804526 -3.7543788 -1321.837 0 772100 -1321.837 -1321.837 -1.7298251 -0.92447551 -2.5998025 -1.6651973 -1321.837 0 772200 -1321.837 -1321.837 0.50592478 1.1849089 -0.075728982 0.40859443 -1321.837 0 772300 -1321.837 -1321.837 -0.12426499 -0.42435487 0.017750875 0.033809039 -1321.837 0 772400 -1321.837 -1321.837 0.028280254 -0.0016092591 0.081391153 0.0050588676 -1321.837 0 772500 -1321.837 -1321.837 -0.001128148 0.00058757306 0.0029609086 -0.0069329257 -1321.837 0 772600 -1321.837 -1321.837 -5.3680775e-06 -4.7565945e-06 -6.7438127e-06 -4.6038254e-06 -1321.837 0 772700 -1321.837 -1321.837 4.5510401e-08 9.7683245e-08 2.8219656e-08 1.06283e-08 -1321.837 0 772728 -1321.837 -1321.837 2.9524458e-09 -1.0577675e-08 1.6802331e-09 1.7754779e-08 -1321.837 0 Loop time of 1.64129 on 1 procs for 976 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 = -1321.80985935 -1321.836999 -1321.836999 Force two-norm initial, final = 7.46847 4.13854e-11 Force max component initial, final = 6.63003 1.79844e-11 Final line search alpha, max atom move = 1 1.79844e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2294 | 1.2294 | 1.2294 | 0.0 | 74.91 Neigh | 0.20449 | 0.20449 | 0.20449 | 0.0 | 12.46 Comm | 0.061476 | 0.061476 | 0.061476 | 0.0 | 3.75 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.07 Other | | 0.1445 | | | 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: 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 = 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 : 772728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772728 -1322.3214 -1322.3214 -2385.8853 2039.5216 -2535.8789 -6661.2986 -1322.3214 0 772800 -1322.3495 -1322.3495 -108.78017 85.913462 -313.74198 -98.511975 -1322.3495 0 772900 -1322.35 -1322.35 61.611481 51.138661 78.145708 55.550073 -1322.35 0 773000 -1322.35 -1322.35 9.6165846 -30.649984 14.923452 44.576286 -1322.35 0 773100 -1322.35 -1322.35 0.1588015 0.23888101 0.14124965 0.096273852 -1322.35 0 773200 -1322.35 -1322.35 -0.072116372 -0.023398545 -0.13468572 -0.058264852 -1322.35 0 773236 -1322.35 -1322.35 0.13004014 0.14057373 0.1084526 0.14109408 -1322.35 0 Loop time of 0.846086 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 = -1322.321399 -1322.35000931 -1322.35000931 Force two-norm initial, final = 7.79171 0.0002585 Force max component initial, final = 6.74534 0.000142883 Final line search alpha, max atom move = 1 0.000142883 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59396 | 0.59396 | 0.59396 | 0.0 | 70.20 Neigh | 0.14756 | 0.14756 | 0.14756 | 0.0 | 17.44 Comm | 0.033035 | 0.033035 | 0.033035 | 0.0 | 3.90 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.06 Other | | 0.07085 | | | 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 = 148 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 : 773236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773236 -1322.776 -1322.776 -2072.0892 2403.1534 -2806.3223 -5813.0988 -1322.776 0 773300 -1322.7974 -1322.7974 23.221181 51.352842 3.674431 14.636271 -1322.7974 0 773400 -1322.798 -1322.798 -8.2088174 -16.049848 -0.84004986 -7.7365539 -1322.798 0 773500 -1322.798 -1322.798 -3.502301 -4.8580466 -7.7154027 2.0665464 -1322.798 0 773600 -1322.798 -1322.798 -0.76816384 -0.58292121 -0.93309605 -0.78847426 -1322.798 0 773700 -1322.798 -1322.798 -0.4819054 -0.26814463 -0.23635014 -0.94122142 -1322.798 0 773800 -1322.798 -1322.798 -0.016165888 0.050186905 0.074516997 -0.17320157 -1322.798 0 773803 -1322.798 -1322.798 0.0024463016 0.0040995223 -0.013089433 0.016328816 -1322.798 0 Loop time of 0.982907 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 = -1322.77595481 -1322.79798452 -1322.79798452 Force two-norm initial, final = 7.21035 3.79608e-05 Force max component initial, final = 5.88486 1.65314e-05 Final line search alpha, max atom move = 1 1.65314e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69163 | 0.69163 | 0.69163 | 0.0 | 70.37 Neigh | 0.1681 | 0.1681 | 0.1681 | 0.0 | 17.10 Comm | 0.038595 | 0.038595 | 0.038595 | 0.0 | 3.93 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.06 Other | | 0.08384 | | | 8.53 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 = 168 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 : 773803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773803 -1323.0625 -1323.0625 -1264.3417 2726.7277 -2905.544 -3614.2087 -1323.0625 0 773900 -1323.0713 -1323.0713 -7.9777956 -5.1350449 -15.456746 -3.3415956 -1323.0713 0 774000 -1323.0714 -1323.0714 10.202894 25.841584 20.379325 -15.612227 -1323.0714 0 774100 -1323.0714 -1323.0714 -6.4365742 -8.4751076 -10.921359 0.086743872 -1323.0714 0 774187 -1323.0714 -1323.0714 0.18883531 0.039185776 0.11626582 0.41105433 -1323.0714 0 Loop time of 0.720925 on 1 procs for 384 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 = -1323.06249231 -1323.07139715 -1323.07139715 Force two-norm initial, final = 5.56483 0.000450922 Force max component initial, final = 3.65803 0.000416057 Final line search alpha, max atom move = 1 0.000416057 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45531 | 0.45531 | 0.45531 | 0.0 | 63.16 Neigh | 0.17771 | 0.17771 | 0.17771 | 0.0 | 24.65 Comm | 0.029901 | 0.029901 | 0.029901 | 0.0 | 4.15 Output | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.15 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.06 Other | | 0.05652 | | | 7.84 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 = 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 : 774187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774187 -1323.0553 -1323.0553 104.08249 2946.5228 -2770.4511 136.17577 -1323.0553 0 774200 -1323.0559 -1323.0559 -7.5324617 -11.003426 -0.33631888 -11.25764 -1323.0559 0 774300 -1323.0559 -1323.0559 -0.67508186 -0.59848317 -0.73298377 -0.69377865 -1323.0559 0 774372 -1323.0559 -1323.0559 -0.14820177 -0.60822579 -0.15937514 0.32299561 -1323.0559 0 Loop time of 0.263289 on 1 procs for 185 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.05530057 -1323.05591957 -1323.05591957 Force two-norm initial, final = 4.09547 0.00074727 Force max component initial, final = 2.98186 0.000615395 Final line search alpha, max atom move = 1 0.000615395 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21222 | 0.21222 | 0.21222 | 0.0 | 80.60 Neigh | 0.016649 | 0.016649 | 0.016649 | 0.0 | 6.32 Comm | 0.0094883 | 0.0094883 | 0.0094883 | 0.0 | 3.60 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.07 Other | | 0.02471 | | | 9.38 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: 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 = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774372 -1322.6693 -1322.6693 1932.5712 2940.627 -2351.2974 5208.384 -1322.6693 0 774400 -1322.6837 -1322.6837 202.50226 92.829451 301.67527 213.00205 -1322.6837 0 774500 -1322.685 -1322.685 0.54733014 -6.1275774 -28.243966 36.013534 -1322.685 0 774600 -1322.6851 -1322.6851 25.926107 49.054956 28.109348 0.61401663 -1322.6851 0 774700 -1322.6851 -1322.6851 -0.34673037 1.8679987 -0.59715605 -2.3110337 -1322.6851 0 774800 -1322.6851 -1322.6851 -0.056864764 0.037949168 -0.17657698 -0.031966481 -1322.6851 0 774900 -1322.6851 -1322.6851 -0.0040025275 -0.0057316631 -0.0043225942 -0.0019533251 -1322.6851 0 774910 -1322.6851 -1322.6851 -0.00016083971 0.00097344795 -0.0011211047 -0.00033486239 -1322.6851 0 Loop time of 0.877307 on 1 procs for 538 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.66925322 -1322.68507444 -1322.68507444 Force two-norm initial, final = 6.70547 1.79821e-06 Force max component initial, final = 5.2709 1.13498e-06 Final line search alpha, max atom move = 1 1.13498e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62227 | 0.62227 | 0.62227 | 0.0 | 70.93 Neigh | 0.14578 | 0.14578 | 0.14578 | 0.0 | 16.62 Comm | 0.034294 | 0.034294 | 0.034294 | 0.0 | 3.91 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.07 Other | | 0.07426 | | | 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: 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 = 156 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774910 -1321.9261 -1321.9261 3686.7754 2579.1727 -1767.8822 10249.036 -1321.9261 0 775000 -1321.9832 -1321.9832 198.66592 444.19147 -35.494093 187.30038 -1321.9832 0 775100 -1321.9837 -1321.9837 -7.523064 10.295147 -13.677428 -19.186911 -1321.9837 0 775200 -1321.9838 -1321.9838 -12.952209 -36.176259 6.4217459 -9.1021139 -1321.9838 0 775300 -1321.9838 -1321.9838 -0.24676762 -1.5718717 -0.62614687 1.4577158 -1321.9838 0 775400 -1321.9838 -1321.9838 0.66851355 0.53808619 0.79546061 0.67199386 -1321.9838 0 775500 -1321.9838 -1321.9838 0.0044657048 0.0070406764 -0.0030235509 0.009379989 -1321.9838 0 775583 -1321.9838 -1321.9838 -7.954942e-06 0.00013353695 9.3477162e-06 -0.00016674949 -1321.9838 0 Loop time of 1.10773 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.92607766 -1321.98376142 -1321.98376142 Force two-norm initial, final = 11.3235 2.42397e-07 Force max component initial, final = 10.374 1.68767e-07 Final line search alpha, max atom move = 1 1.68767e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78912 | 0.78912 | 0.78912 | 0.0 | 71.24 Neigh | 0.17972 | 0.17972 | 0.17972 | 0.0 | 16.22 Comm | 0.043261 | 0.043261 | 0.043261 | 0.0 | 3.91 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.07 Other | | 0.09477 | | | 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: 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 = 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 : 775583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775583 -1320.949 -1320.949 5049.8264 1971.3024 -1144.8594 14323.036 -1320.949 0 775600 -1321.0424 -1321.0424 -254.90653 -179.89277 151.93696 -736.76377 -1321.0424 0 775700 -1321.055 -1321.055 -55.241462 -128.62671 -63.139885 26.042205 -1321.055 0 775800 -1321.0554 -1321.0554 -31.125521 -112.2975 10.268785 8.6521494 -1321.0554 0 775900 -1321.0554 -1321.0554 -0.81317106 -4.0787552 -1.2995217 2.9387637 -1321.0554 0 776000 -1321.0554 -1321.0554 -0.091147174 0.13919421 -0.9136056 0.50096987 -1321.0554 0 776100 -1321.0554 -1321.0554 -0.050245738 -0.025329932 -0.064058236 -0.061349047 -1321.0554 0 776200 -1321.0554 -1321.0554 -0.00088065353 0.0030498386 -0.0029533539 -0.0027384453 -1321.0554 0 776300 -1321.0554 -1321.0554 -4.8296482e-05 -3.2048899e-05 -0.00024576124 0.00013292069 -1321.0554 0 776380 -1321.0554 -1321.0554 -2.4735425e-07 -3.8294239e-07 -4.3647934e-07 7.735897e-08 -1321.0554 0 Loop time of 1.33771 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.94901361 -1321.05539502 -1321.05539502 Force two-norm initial, final = 15.3584 6.04708e-10 Force max component initial, final = 14.5027 4.4219e-10 Final line search alpha, max atom move = 1 4.4219e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96199 | 0.96199 | 0.96199 | 0.0 | 71.91 Neigh | 0.20536 | 0.20536 | 0.20536 | 0.0 | 15.35 Comm | 0.051261 | 0.051261 | 0.051261 | 0.0 | 3.83 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.07 Other | | 0.118 | | | 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: 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 = 212 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 : 776380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776380 -1319.8893 -1319.8893 5724.3869 1205.1006 -649.20321 16617.263 -1319.8893 0 776400 -1320.0103 -1320.0103 160.54902 793.03983 -4363.5287 4052.1359 -1320.0103 0 776500 -1320.0254 -1320.0254 292.60957 419.58328 289.48286 168.76258 -1320.0254 0 776600 -1320.0256 -1320.0256 5.4065706 3.5546785 9.3669946 3.2980386 -1320.0256 0 776700 -1320.0256 -1320.0256 -1.9989058 3.9233925 -0.23189694 -9.688213 -1320.0256 0 776800 -1320.0256 -1320.0256 1.5540245 2.0499914 1.2970562 1.315026 -1320.0256 0 776900 -1320.0256 -1320.0256 -1.8769902 -0.10661346 0.68220262 -6.2065597 -1320.0256 0 776987 -1320.0256 -1320.0256 -0.026670633 -0.023901715 -0.05266565 -0.0034445343 -1320.0256 0 Loop time of 1.11546 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.88929107 -1320.02564653 -1320.02564653 Force two-norm initial, final = 17.6566 6.58226e-05 Force max component initial, final = 16.834 5.33817e-05 Final line search alpha, max atom move = 1 5.33817e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72183 | 0.72183 | 0.72183 | 0.0 | 64.71 Neigh | 0.25873 | 0.25873 | 0.25873 | 0.0 | 23.19 Comm | 0.045322 | 0.045322 | 0.045322 | 0.0 | 4.06 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.06 Other | | 0.08876 | | | 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: 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 = 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 : 776987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776987 -1318.8526 -1318.8526 5799.6081 463.22412 -293.4749 17229.075 -1318.8526 0 777000 -1318.9707 -1318.9707 -3085.2445 -2946.3708 -7178.5802 869.21747 -1318.9707 0 777100 -1318.9945 -1318.9945 -118.80798 65.245892 -158.17779 -263.49204 -1318.9945 0 777200 -1318.9949 -1318.9949 11.985399 11.706218 -13.180533 37.430513 -1318.9949 0 777300 -1318.9949 -1318.9949 -5.7244325 6.0234623 -27.106982 3.910222 -1318.9949 0 777400 -1318.9949 -1318.9949 0.086320185 1.7347066 2.9751264 -4.4508724 -1318.9949 0 777500 -1318.9949 -1318.9949 0.23226804 1.2277912 0.040351522 -0.57133861 -1318.9949 0 777600 -1318.9949 -1318.9949 -0.38653205 -0.4793038 -0.30458017 -0.37571217 -1318.9949 0 777700 -1318.9949 -1318.9949 -0.08953525 -0.13891213 -0.020609014 -0.10908461 -1318.9949 0 777705 -1318.9949 -1318.9949 -0.0073840632 -0.0038397432 0.0022098969 -0.020522343 -1318.9949 0 Loop time of 1.17376 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 = -1318.85261098 -1318.99494622 -1318.99494622 Force two-norm initial, final = 18.2441 2.71747e-05 Force max component initial, final = 17.4636 2.08002e-05 Final line search alpha, max atom move = 1 2.08002e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82089 | 0.82089 | 0.82089 | 0.0 | 69.94 Neigh | 0.20718 | 0.20718 | 0.20718 | 0.0 | 17.65 Comm | 0.046877 | 0.046877 | 0.046877 | 0.0 | 3.99 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.06 Other | | 0.09791 | | | 8.34 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 = 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 : 777705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777705 -1317.8982 -1317.8982 5491.7991 -38.749832 -92.204215 16606.351 -1317.8982 0 777800 -1318.0279 -1318.0279 -30.464641 -12.784868 -25.001252 -53.607804 -1318.0279 0 777900 -1318.0289 -1318.0289 -3.5655943 0.64049905 -8.5514266 -2.7858553 -1318.0289 0 778000 -1318.0289 -1318.0289 -1.3297913 -2.2839349 2.8370732 -4.5425123 -1318.0289 0 778100 -1318.0289 -1318.0289 -0.3612818 -0.39586508 0.32793005 -1.0159104 -1318.0289 0 778200 -1318.0289 -1318.0289 0.32891794 1.2598017 -0.55021768 0.27716975 -1318.0289 0 778300 -1318.0289 -1318.0289 0.00073003736 0.001852303 0.0011688183 -0.00083100923 -1318.0289 0 778400 -1318.0289 -1318.0289 7.2452618e-07 -1.9706183e-07 -3.2796352e-06 5.6502755e-06 -1318.0289 0 778500 -1318.0289 -1318.0289 -1.5694671e-08 -3.6867657e-08 -9.233246e-08 8.2116103e-08 -1318.0289 0 778538 -1318.0289 -1318.0289 -4.8132371e-08 -8.4337968e-08 -6.3067394e-08 3.0082486e-09 -1318.0289 0 Loop time of 1.39874 on 1 procs for 833 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 = -1317.89822809 -1318.02894125 -1318.02894125 Force two-norm initial, final = 17.5649 1.88321e-10 Force max component initial, final = 16.8425 8.55972e-11 Final line search alpha, max atom move = 1 8.55972e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0207 | 1.0207 | 1.0207 | 0.0 | 72.97 Neigh | 0.19858 | 0.19858 | 0.19858 | 0.0 | 14.20 Comm | 0.053798 | 0.053798 | 0.053798 | 0.0 | 3.85 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.06 Other | | 0.1246 | | | 8.91 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: 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 = 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 : 778538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778538 -1317.0506 -1317.0506 4972.7915 -384.73176 14.743708 15288.362 -1317.0506 0 778600 -1317.1562 -1317.1562 49.985781 37.224127 67.861133 44.872084 -1317.1562 0 778700 -1317.16 -1317.16 8.0186168 97.228844 -99.42299 26.249997 -1317.16 0 778800 -1317.1601 -1317.1601 50.415178 -8.4809711 112.82794 46.898566 -1317.1601 0 778900 -1317.1601 -1317.1601 -1.7004925 3.1887208 -12.671377 4.3811785 -1317.1601 0 779000 -1317.1601 -1317.1601 1.4106513 -1.7435969 12.400922 -6.4253716 -1317.1601 0 779100 -1317.1601 -1317.1601 0.00063669739 -0.013013946 -0.008862454 0.023786492 -1317.1601 0 779200 -1317.1601 -1317.1601 0.021970957 0.0045636957 0.038657254 0.022691921 -1317.1601 0 779300 -1317.1601 -1317.1601 1.1209767e-05 -2.3800218e-05 -1.7693185e-05 7.5122702e-05 -1317.1601 0 779356 -1317.1601 -1317.1601 -7.7072972e-06 -1.1922178e-06 -6.9716101e-06 -1.4958064e-05 -1317.1601 0 Loop time of 1.39345 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.05058504 -1317.16008235 -1317.16008235 Force two-norm initial, final = 16.1621 1.69088e-08 Force max component initial, final = 15.5149 1.51793e-08 Final line search alpha, max atom move = 1 1.51793e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96063 | 0.96063 | 0.96063 | 0.0 | 68.94 Neigh | 0.26148 | 0.26148 | 0.26148 | 0.0 | 18.77 Comm | 0.055006 | 0.055006 | 0.055006 | 0.0 | 3.95 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.06 Other | | 0.1153 | | | 8.27 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 = 261 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 : 779356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779356 -1317.0253 -1317.0253 707.21398 176.29872 -227.45395 2172.7972 -1317.0253 0 779400 -1317.0276 -1317.0276 -21.634953 -0.98597792 -30.634878 -33.284004 -1317.0276 0 779500 -1317.0278 -1317.0278 -31.331514 -27.762074 -36.938177 -29.294292 -1317.0278 0 779600 -1317.0278 -1317.0278 -0.093615383 -1.3177635 -1.271131 2.3080483 -1317.0278 0 779700 -1317.0278 -1317.0278 0.0086829594 0.22948515 0.38492986 -0.58836613 -1317.0278 0 779800 -1317.0278 -1317.0278 -0.17923481 -0.17121613 -0.25583531 -0.110653 -1317.0278 0 779823 -1317.0278 -1317.0278 -0.037697053 -0.036785956 -0.057061833 -0.01924337 -1317.0278 0 Loop time of 0.735448 on 1 procs for 467 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.02529689 -1317.02777549 -1317.02777549 Force two-norm initial, final = 2.31376 7.70449e-05 Force max component initial, final = 2.20623 5.79454e-05 Final line search alpha, max atom move = 1 5.79454e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54066 | 0.54066 | 0.54066 | 0.0 | 73.51 Neigh | 0.1025 | 0.1025 | 0.1025 | 0.0 | 13.94 Comm | 0.027998 | 0.027998 | 0.027998 | 0.0 | 3.81 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.06 Other | | 0.06372 | | | 8.66 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: 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 = 105 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779823 -1316.185 -1316.185 4405.3068 -479.89602 32.474066 13663.342 -1316.185 0 779900 -1316.2709 -1316.2709 -28.595843 -60.91297 -373.60885 348.73429 -1316.2709 0 780000 -1316.2719 -1316.2719 -5.5354485 -2.3452761 -3.4897838 -10.771286 -1316.2719 0 780100 -1316.2719 -1316.2719 -0.96417897 -1.6427487 -1.3465619 0.096773703 -1316.2719 0 780200 -1316.2719 -1316.2719 3.3916732 6.1151569 0.55952076 3.500342 -1316.2719 0 780300 -1316.2719 -1316.2719 4.4656308 5.3935556 4.3598119 3.6435248 -1316.2719 0 780400 -1316.2719 -1316.2719 0.1411374 -0.6251633 0.4890458 0.55952969 -1316.2719 0 780420 -1316.2719 -1316.2719 -0.034340795 0.20320374 0.016856146 -0.32308227 -1316.2719 0 Loop time of 1.01765 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 = -1316.18502823 -1316.27189579 -1316.27189579 Force two-norm initial, final = 14.4351 0.0005063 Force max component initial, final = 13.8748 0.00032808 Final line search alpha, max atom move = 1 0.00032808 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69092 | 0.69092 | 0.69092 | 0.0 | 67.89 Neigh | 0.20229 | 0.20229 | 0.20229 | 0.0 | 19.88 Comm | 0.040676 | 0.040676 | 0.040676 | 0.0 | 4.00 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.07 Other | | 0.08297 | | | 8.15 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 = 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 : 780420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780420 -1315.5676 -1315.5676 3693.5869 -648.69411 72.068028 11657.387 -1315.5676 0 780500 -1315.6312 -1315.6312 -75.704752 -96.678085 186.49992 -316.93609 -1315.6312 0 780600 -1315.6316 -1315.6316 -6.4305401 62.621876 -84.457115 2.543619 -1315.6316 0 780700 -1315.6317 -1315.6317 -0.20168495 -2.520596 -5.2407519 7.156293 -1315.6317 0 780800 -1315.6317 -1315.6317 -2.7169583 -2.9664768 -4.6746498 -0.50974834 -1315.6317 0 780900 -1315.6317 -1315.6317 0.24691328 0.037421235 -0.088614715 0.79193333 -1315.6317 0 781000 -1315.6317 -1315.6317 0.010820782 0.0049348779 0.07396681 -0.046439342 -1315.6317 0 781005 -1315.6317 -1315.6317 0.078966301 0.22450263 0.14206841 -0.12967214 -1315.6317 0 Loop time of 0.952091 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.5676343 -1315.6316612 -1315.6316612 Force two-norm initial, final = 12.3246 0.000304784 Force max component initial, final = 11.8439 0.000228209 Final line search alpha, max atom move = 1 0.000228209 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67562 | 0.67562 | 0.67562 | 0.0 | 70.96 Neigh | 0.15936 | 0.15936 | 0.15936 | 0.0 | 16.74 Comm | 0.036878 | 0.036878 | 0.036878 | 0.0 | 3.87 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.06 Other | | 0.0795 | | | 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: 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 = 165 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 : 781005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781005 -1315.0584 -1315.0584 2999.715 -702.83957 35.180185 9666.8042 -1315.0584 0 781100 -1315.1023 -1315.1023 119.70548 185.58291 -71.965243 245.49876 -1315.1023 0 781200 -1315.103 -1315.103 -8.0724309 -7.4107169 -8.5845759 -8.222 -1315.103 0 781300 -1315.1031 -1315.1031 2.7924885 1.3212922 7.857187 -0.80101378 -1315.1031 0 781400 -1315.1031 -1315.1031 8.0699074 9.8049402 10.885506 3.5192761 -1315.1031 0 781500 -1315.1031 -1315.1031 0.50245683 0.1049741 -1.6816319 3.0840283 -1315.1031 0 781600 -1315.1031 -1315.1031 -0.012641551 0.15219467 -0.12979519 -0.060324142 -1315.1031 0 781652 -1315.1031 -1315.1031 -0.21137914 -0.53814474 -0.16550569 0.069513002 -1315.1031 0 Loop time of 1.13474 on 1 procs for 647 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.05840156 -1315.10305223 -1315.10305223 Force two-norm initial, final = 10.2281 0.000665365 Force max component initial, final = 9.82588 0.000547231 Final line search alpha, max atom move = 1 0.000547231 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8077 | 0.8077 | 0.8077 | 0.0 | 71.18 Neigh | 0.18219 | 0.18219 | 0.18219 | 0.0 | 16.06 Comm | 0.043934 | 0.043934 | 0.043934 | 0.0 | 3.87 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.06 Other | | 0.1001 | | | 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: 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 = 181 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 : 781652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781652 -1314.6519 -1314.6519 2387.1376 -626.86232 43.062968 7745.2122 -1314.6519 0 781700 -1314.6799 -1314.6799 61.414295 -9.2334508 164.09242 29.383915 -1314.6799 0 781800 -1314.6809 -1314.6809 -11.15048 -0.39871833 -6.2043748 -26.848347 -1314.6809 0 781900 -1314.681 -1314.681 -15.242948 -15.268506 -24.782431 -5.6779064 -1314.681 0 782000 -1314.681 -1314.681 -2.4300761 -5.2650043 -7.8348302 5.8096062 -1314.681 0 782100 -1314.681 -1314.681 -0.20495697 -0.25924879 -0.51126773 0.1556456 -1314.681 0 782200 -1314.681 -1314.681 -0.15883345 -0.096637671 -0.21828307 -0.16157962 -1314.681 0 782300 -1314.681 -1314.681 -0.047379054 0.0087196265 -0.069155733 -0.081701057 -1314.681 0 782400 -1314.681 -1314.681 -0.0057414464 -0.0057148088 -0.0046440436 -0.0068654868 -1314.681 0 782500 -1314.681 -1314.681 -3.4515898e-06 -2.2530728e-05 1.780298e-05 -5.6270211e-06 -1314.681 0 782600 -1314.681 -1314.681 1.3950086e-06 6.0031971e-07 2.0413269e-06 1.5433791e-06 -1314.681 0 782659 -1314.681 -1314.681 -1.8042987e-08 5.8045807e-07 -4.2472603e-07 -2.09861e-07 -1314.681 0 Loop time of 1.58876 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 = -1314.65193538 -1314.68096586 -1314.68096586 Force two-norm initial, final = 8.19777 7.63793e-10 Force max component initial, final = 7.87566 5.90435e-10 Final line search alpha, max atom move = 1 5.90435e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2126 | 1.2126 | 1.2126 | 0.0 | 76.32 Neigh | 0.17282 | 0.17282 | 0.17282 | 0.0 | 10.88 Comm | 0.059292 | 0.059292 | 0.059292 | 0.0 | 3.73 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.07 Other | | 0.1427 | | | 8.98 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: 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 = 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 : 782659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782659 -1314.3431 -1314.3431 1775.6836 -570.79908 49.764179 5848.0857 -1314.3431 0 782700 -1314.3592 -1314.3592 10.719181 -126.31382 26.801514 131.66985 -1314.3592 0 782800 -1314.3599 -1314.3599 186.31899 114.10777 281.39254 163.45666 -1314.3599 0 782900 -1314.36 -1314.36 2.6807911 -0.71134652 5.7350715 3.0186483 -1314.36 0 783000 -1314.36 -1314.36 -0.72971961 4.0979251 -1.0941919 -5.192892 -1314.36 0 783100 -1314.36 -1314.36 0.028697128 0.03524352 0.1090881 -0.05824024 -1314.36 0 783200 -1314.36 -1314.36 0.01408116 0.03397156 -0.017918848 0.026190766 -1314.36 0 783300 -1314.36 -1314.36 0.024515286 0.018133931 0.00073416133 0.054677764 -1314.36 0 783400 -1314.36 -1314.36 -0.047636456 -0.039788088 -0.038533172 -0.064588107 -1314.36 0 783500 -1314.36 -1314.36 0.003645951 -0.0076287296 0.0040233855 0.014543197 -1314.36 0 783600 -1314.36 -1314.36 5.5320403e-06 1.0072794e-05 5.1311115e-05 -4.4787788e-05 -1314.36 0 783700 -1314.36 -1314.36 -1.7877524e-06 -2.429534e-06 -9.7008764e-06 6.7671532e-06 -1314.36 0 783800 -1314.36 -1314.36 -8.8648687e-07 -1.2125494e-06 -5.0246803e-07 -9.4444319e-07 -1314.36 0 783818 -1314.36 -1314.36 -4.6972541e-08 -5.9581213e-08 -4.9467376e-08 -3.1869033e-08 -1314.36 0 Loop time of 1.70363 on 1 procs for 1159 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.34306422 -1314.35998426 -1314.35998426 Force two-norm initial, final = 6.19972 1.00104e-10 Force max component initial, final = 5.94844 6.06195e-11 Final line search alpha, max atom move = 1 6.06195e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.352 | 1.352 | 1.352 | 0.0 | 79.36 Neigh | 0.12892 | 0.12892 | 0.12892 | 0.0 | 7.57 Comm | 0.062131 | 0.062131 | 0.062131 | 0.0 | 3.65 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.07 Other | | 0.1591 | | | 9.34 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: 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 = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783818 -1314.1272 -1314.1272 1237.0995 -394.72858 19.031929 4086.995 -1314.1272 0 783900 -1314.1355 -1314.1355 -45.292954 -25.72718 -107.64088 -2.5107995 -1314.1355 0 784000 -1314.1355 -1314.1355 12.718087 27.98266 26.800191 -16.62859 -1314.1355 0 784100 -1314.1356 -1314.1356 1.9182531 2.4572937 4.1432975 -0.84583213 -1314.1356 0 784200 -1314.1356 -1314.1356 -0.12076521 -0.043870068 -0.013458394 -0.30496716 -1314.1356 0 784300 -1314.1356 -1314.1356 -0.002894307 0.015561195 -0.021085407 -0.0031587089 -1314.1356 0 784400 -1314.1356 -1314.1356 -0.00023642444 -0.00071953767 -0.00066091594 0.00067118028 -1314.1356 0 784491 -1314.1356 -1314.1356 5.6190842e-05 0.00010718883 5.715958e-05 4.2241186e-06 -1314.1356 0 Loop time of 1.09131 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 = -1314.12718649 -1314.13555129 -1314.13555129 Force two-norm initial, final = 4.33083 1.32798e-07 Force max component initial, final = 4.15812 1.09074e-07 Final line search alpha, max atom move = 1 1.09074e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80662 | 0.80662 | 0.80662 | 0.0 | 73.91 Neigh | 0.14482 | 0.14482 | 0.14482 | 0.0 | 13.27 Comm | 0.041275 | 0.041275 | 0.041275 | 0.0 | 3.78 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.07 Other | | 0.09769 | | | 8.95 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: 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 = 148 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784491 -1314.0015 -1314.0015 703.1383 -247.24587 10.171674 2346.4891 -1314.0015 0 784500 -1314.0036 -1314.0036 -920.0974 -264.92457 -2153.3066 -342.06101 -1314.0036 0 784600 -1314.0043 -1314.0043 -15.818507 -19.984043 -30.582346 3.1108688 -1314.0043 0 784700 -1314.0044 -1314.0044 -0.92200326 -1.2420496 -1.024344 -0.49961623 -1314.0044 0 784800 -1314.0044 -1314.0044 -0.1978676 -0.074897303 -0.028219452 -0.49048606 -1314.0044 0 784900 -1314.0044 -1314.0044 0.033350671 0.02748214 0.053528789 0.019041085 -1314.0044 0 785000 -1314.0044 -1314.0044 0.00010516033 0.0004955653 -0.00010593326 -7.4151041e-05 -1314.0044 0 785087 -1314.0044 -1314.0044 -1.5923821e-06 -1.3315385e-06 2.3801575e-07 -3.6836236e-06 -1314.0044 0 Loop time of 0.963116 on 1 procs for 596 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.001494 -1314.00435775 -1314.00435775 Force two-norm initial, final = 2.48978 4.28396e-09 Force max component initial, final = 2.38774 3.74838e-09 Final line search alpha, max atom move = 1 3.74838e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71158 | 0.71158 | 0.71158 | 0.0 | 73.88 Neigh | 0.12862 | 0.12862 | 0.12862 | 0.0 | 13.35 Comm | 0.036438 | 0.036438 | 0.036438 | 0.0 | 3.78 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.07 Other | | 0.08573 | | | 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: 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 = 138 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 : 785087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785087 -1313.9644 -1313.9644 263.07794 34.458687 3.7262649 751.04888 -1313.9644 0 785100 -1313.9647 -1313.9647 -25.991369 -47.402067 -45.94232 15.370281 -1313.9647 0 785200 -1313.9647 -1313.9647 3.9405182 1.5435144 1.9581309 8.3199092 -1313.9647 0 785300 -1313.9647 -1313.9647 2.0490735 2.8779723 1.7920114 1.4772369 -1313.9647 0 785400 -1313.9647 -1313.9647 0.10367851 0.11711465 0.081597069 0.11232381 -1313.9647 0 785500 -1313.9647 -1313.9647 -0.0041475004 -0.0037610258 -0.014050957 0.0053694822 -1313.9647 0 785600 -1313.9647 -1313.9647 1.9806587e-05 -3.290751e-05 4.6433527e-06 8.7683918e-05 -1313.9647 0 785700 -1313.9647 -1313.9647 3.3361484e-05 2.3074606e-05 5.496972e-05 2.2040128e-05 -1313.9647 0 785800 -1313.9647 -1313.9647 8.0320171e-08 7.8330605e-08 2.1806755e-08 1.4082315e-07 -1313.9647 0 785863 -1313.9647 -1313.9647 -1.6374669e-07 1.9668923e-07 -7.3388181e-07 4.5952523e-08 -1313.9647 0 Loop time of 1.1617 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.96443363 -1313.96471344 -1313.96471344 Force two-norm initial, final = 0.791224 7.79298e-10 Force max component initial, final = 0.764328 7.46883e-10 Final line search alpha, max atom move = 1 7.46883e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93732 | 0.93732 | 0.93732 | 0.0 | 80.69 Neigh | 0.071595 | 0.071595 | 0.071595 | 0.0 | 6.16 Comm | 0.041692 | 0.041692 | 0.041692 | 0.0 | 3.59 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.07 Other | | 0.1101 | | | 9.48 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: 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 = 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 : 785863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785863 -1314.0151 -1314.0151 -244.88904 99.780962 16.271331 -850.71941 -1314.0151 0 785900 -1314.0155 -1314.0155 1.8140396 -44.57776 27.083448 22.93643 -1314.0155 0 786000 -1314.0155 -1314.0155 3.2909255 -3.5225389 8.4272517 4.9680636 -1314.0155 0 786100 -1314.0155 -1314.0155 0.2226033 -1.1600944 1.3507742 0.4771301 -1314.0155 0 786200 -1314.0155 -1314.0155 0.09326178 0.9210558 -0.035065996 -0.60620447 -1314.0155 0 786300 -1314.0155 -1314.0155 0.001230625 -0.35756564 0.12023128 0.24102624 -1314.0155 0 786400 -1314.0155 -1314.0155 0.037679558 -0.018529862 -0.058006038 0.18957457 -1314.0155 0 786500 -1314.0155 -1314.0155 -0.012571014 -0.010119396 -0.0045081555 -0.023085491 -1314.0155 0 786594 -1314.0155 -1314.0155 -0.0070347285 -0.0033957362 -0.010541607 -0.0071668428 -1314.0155 0 Loop time of 1.08218 on 1 procs for 731 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.01514433 -1314.01554908 -1314.01554908 Force two-norm initial, final = 0.905881 1.35114e-05 Force max component initial, final = 0.865791 1.0728e-05 Final line search alpha, max atom move = 1 1.0728e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86917 | 0.86917 | 0.86917 | 0.0 | 80.32 Neigh | 0.0731 | 0.0731 | 0.0731 | 0.0 | 6.75 Comm | 0.038851 | 0.038851 | 0.038851 | 0.0 | 3.59 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.07 Other | | 0.1001 | | | 9.25 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: 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 = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786594 -1314.1541 -1314.1541 -762.8482 218.69479 -29.24469 -2477.9947 -1314.1541 0 786600 -1314.1562 -1314.1562 -519.42794 -443.67572 -847.62241 -266.9857 -1314.1562 0 786700 -1314.1573 -1314.1573 -39.726371 -134.17662 10.86871 4.1288006 -1314.1573 0 786800 -1314.1573 -1314.1573 -4.8910027 -2.1969322 -9.2177675 -3.2583085 -1314.1573 0 786900 -1314.1573 -1314.1573 2.1612761 -1.3885209 4.6702235 3.2021258 -1314.1573 0 787000 -1314.1573 -1314.1573 0.26330569 0.016333324 0.71030679 0.063276957 -1314.1573 0 787100 -1314.1573 -1314.1573 -0.21539016 0.14625149 -0.74628057 -0.046141402 -1314.1573 0 787200 -1314.1573 -1314.1573 -0.063483269 -0.1412782 -0.015262958 -0.033908651 -1314.1573 0 787300 -1314.1573 -1314.1573 -0.14743513 -0.12591948 -0.19560042 -0.12078551 -1314.1573 0 787400 -1314.1573 -1314.1573 -0.0059824323 -0.0091913549 -0.0010325192 -0.0077234228 -1314.1573 0 787500 -1314.1573 -1314.1573 0.00017924717 -0.00013328623 3.559899e-05 0.00063542874 -1314.1573 0 787573 -1314.1573 -1314.1573 1.6363425e-06 -6.1882497e-06 -6.6212731e-06 1.771855e-05 -1314.1573 0 Loop time of 1.55951 on 1 procs for 979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.1540632 -1314.15733368 -1314.15733368 Force two-norm initial, final = 2.62246 2.38667e-08 Force max component initial, final = 2.52181 1.80318e-08 Final line search alpha, max atom move = 1 1.80318e-08 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1974 | 1.1974 | 1.1974 | 0.0 | 76.78 Neigh | 0.16287 | 0.16287 | 0.16287 | 0.0 | 10.44 Comm | 0.057815 | 0.057815 | 0.057815 | 0.0 | 3.71 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.07 Other | | 0.1402 | | | 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: 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 = 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 : 787573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787573 -1314.3833 -1314.3833 -1254.3604 311.10048 -45.153937 -4029.0277 -1314.3833 0 787600 -1314.3914 -1314.3914 -50.498808 -150.02087 21.1411 -22.616654 -1314.3914 0 787700 -1314.3922 -1314.3922 -20.767027 4.8650858 -49.637988 -17.528179 -1314.3922 0 787800 -1314.3922 -1314.3922 -3.571505 -11.776018 -1.0432749 2.1047773 -1314.3922 0 787900 -1314.3922 -1314.3922 -7.4280417 -4.3217894 -6.7382167 -11.224119 -1314.3922 0 788000 -1314.3922 -1314.3922 -0.5309971 0.87406294 -1.8241455 -0.64290871 -1314.3922 0 788100 -1314.3922 -1314.3922 0.94613704 0.66992495 0.97038813 1.198098 -1314.3922 0 788200 -1314.3922 -1314.3922 -0.071106621 -0.37805737 0.16269368 0.0020438257 -1314.3922 0 788300 -1314.3922 -1314.3922 0.10031608 0.11448615 0.11453783 0.071924266 -1314.3922 0 788400 -1314.3922 -1314.3922 -0.010680997 -0.0037079888 -0.028071998 -0.00026300493 -1314.3922 0 788442 -1314.3922 -1314.3922 0.00012895235 -6.8383791e-05 0.00099355363 -0.00053831278 -1314.3922 0 Loop time of 1.41895 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.38333312 -1314.39217072 -1314.39217072 Force two-norm initial, final = 4.26071 1.84997e-06 Force max component initial, final = 4.09981 1.01084e-06 Final line search alpha, max atom move = 1 1.01084e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0406 | 1.0406 | 1.0406 | 0.0 | 73.33 Neigh | 0.19562 | 0.19562 | 0.19562 | 0.0 | 13.79 Comm | 0.052676 | 0.052676 | 0.052676 | 0.0 | 3.71 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.06 Other | | 0.129 | | | 9.09 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: 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 = 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 : 788442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788442 -1314.7068 -1314.7068 -1672.0399 498.87071 -22.654245 -5492.3362 -1314.7068 0 788500 -1314.7231 -1314.7231 110.7241 284.18591 -165.14601 213.13239 -1314.7231 0 788600 -1314.7237 -1314.7237 -9.5021237 -15.230207 -10.765336 -2.5108284 -1314.7237 0 788700 -1314.7238 -1314.7238 7.3861337 -2.4972175 12.083698 12.571921 -1314.7238 0 788800 -1314.7238 -1314.7238 -1.7059551 -0.76930666 -2.0309363 -2.3176223 -1314.7238 0 788900 -1314.7238 -1314.7238 -0.71260246 -0.24024486 -2.2977519 0.40018939 -1314.7238 0 789000 -1314.7238 -1314.7238 -0.71045142 0.37488411 -0.72932278 -1.7769156 -1314.7238 0 789100 -1314.7238 -1314.7238 -0.15193896 -0.14262347 0.075713555 -0.38890698 -1314.7238 0 789200 -1314.7238 -1314.7238 -0.0018275719 -0.0012288691 -0.0019035151 -0.0023503316 -1314.7238 0 789300 -1314.7238 -1314.7238 -5.7426924e-06 -4.8200277e-05 -4.0513474e-05 7.1485674e-05 -1314.7238 0 789400 -1314.7238 -1314.7238 -4.4799469e-07 -4.3311364e-07 -3.9555316e-07 -5.1531727e-07 -1314.7238 0 789408 -1314.7238 -1314.7238 -7.6340888e-08 -4.3313589e-08 1.1206247e-08 -1.9691532e-07 -1314.7238 0 Loop time of 1.63639 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 = -1314.70680311 -1314.72377552 -1314.72377552 Force two-norm initial, final = 5.81853 3.54763e-10 Force max component initial, final = 5.5878 2.00337e-10 Final line search alpha, max atom move = 1 2.00337e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2228 | 1.2228 | 1.2228 | 0.0 | 74.72 Neigh | 0.20771 | 0.20771 | 0.20771 | 0.0 | 12.69 Comm | 0.060593 | 0.060593 | 0.060593 | 0.0 | 3.70 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.07 Other | | 0.144 | | | 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: 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 = 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 : 789408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789408 -1315.1291 -1315.1291 -2196.8253 515.04712 -74.273118 -7031.25 -1315.1291 0 789500 -1315.1568 -1315.1568 -97.571244 136.83288 -208.57131 -220.97531 -1315.1568 0 789600 -1315.1573 -1315.1573 -2.2442554 -16.918806 10.00441 0.18163016 -1315.1573 0 789700 -1315.1573 -1315.1573 -0.50501561 2.0807071 -0.078442278 -3.5173116 -1315.1573 0 789800 -1315.1573 -1315.1573 0.1459123 0.57199997 0.022698346 -0.15696142 -1315.1573 0 789900 -1315.1573 -1315.1573 -0.10221838 -0.18061972 0.00882876 -0.13486417 -1315.1573 0 789908 -1315.1573 -1315.1573 -0.017988308 -0.011058027 -0.020033321 -0.022873576 -1315.1573 0 Loop time of 0.908267 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.12911118 -1315.15727528 -1315.15727528 Force two-norm initial, final = 7.43741 4.26824e-05 Force max component initial, final = 7.15169 2.32653e-05 Final line search alpha, max atom move = 1 2.32653e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66523 | 0.66523 | 0.66523 | 0.0 | 73.24 Neigh | 0.13948 | 0.13948 | 0.13948 | 0.0 | 15.36 Comm | 0.032219 | 0.032219 | 0.032219 | 0.0 | 3.55 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.06 Other | | 0.07073 | | | 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: 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 = 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 : 789908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789908 -1315.6553 -1315.6553 -2712.7539 531.61239 -116.48166 -8553.3924 -1315.6553 0 790000 -1315.6968 -1315.6968 239.90016 180.74006 213.24108 325.71934 -1315.6968 0 790100 -1315.6976 -1315.6976 -28.207976 -49.371946 -7.4224551 -27.829526 -1315.6976 0 790200 -1315.6976 -1315.6976 -2.0686005 -1.4901606 -2.4253629 -2.2902781 -1315.6976 0 790300 -1315.6976 -1315.6976 -0.027634452 -0.84478839 0.45380813 0.3080769 -1315.6976 0 790400 -1315.6976 -1315.6976 -0.50078782 0.13915984 -0.80525762 -0.83626568 -1315.6976 0 790500 -1315.6976 -1315.6976 -0.18965854 -0.26041891 -0.15618572 -0.152371 -1315.6976 0 790600 -1315.6976 -1315.6976 -0.18219862 -0.23967942 -0.14552237 -0.16139405 -1315.6976 0 790700 -1315.6976 -1315.6976 0.06784551 0.049119686 0.053222886 0.10119396 -1315.6976 0 790800 -1315.6976 -1315.6976 0.0011595904 -0.0052409136 0.0071029657 0.001616719 -1315.6976 0 790893 -1315.6976 -1315.6976 7.854833e-06 -1.6691914e-05 0.00011377211 -7.35157e-05 -1315.6976 0 Loop time of 1.61297 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.65529939 -1315.69760933 -1315.69760933 Force two-norm initial, final = 9.0405 1.51363e-07 Force max component initial, final = 8.69712 1.15644e-07 Final line search alpha, max atom move = 1 1.15644e-07 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2325 | 1.2325 | 1.2325 | 0.0 | 76.41 Neigh | 0.17011 | 0.17011 | 0.17011 | 0.0 | 10.55 Comm | 0.060131 | 0.060131 | 0.060131 | 0.0 | 3.73 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.07 Other | | 0.1489 | | | 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: 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 = 162 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 : 790893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790893 -1316.291 -1316.291 -3176.6661 511.8161 -65.355907 -9976.4586 -1316.291 0 790900 -1316.3306 -1316.3306 200.30337 306.46645 -347.99213 642.4358 -1316.3306 0 791000 -1316.3493 -1316.3493 -387.26352 490.46817 -390.76252 -1261.4962 -1316.3493 0 791100 -1316.35 -1316.35 -3.3549881 -33.708927 17.340714 6.3032491 -1316.35 0 791200 -1316.35 -1316.35 -1.8179043 24.32918 -7.7336566 -22.049237 -1316.35 0 791300 -1316.35 -1316.35 -1.6050889 -1.4184154 -1.3607744 -2.036077 -1316.35 0 791400 -1316.35 -1316.35 0.73897848 0.24792941 1.2929701 0.67603593 -1316.35 0 791500 -1316.35 -1316.35 0.31198371 0.13602725 0.29626687 0.50365701 -1316.35 0 791600 -1316.35 -1316.35 0.0046645355 0.0072189374 0.0036664949 0.0031081742 -1316.35 0 791700 -1316.35 -1316.35 5.4943525e-06 1.6467036e-05 2.292176e-05 -2.2905739e-05 -1316.35 0 791800 -1316.35 -1316.35 -1.1329298e-08 -1.5244997e-07 -6.6134694e-08 1.8459677e-07 -1316.35 0 791874 -1316.35 -1316.35 5.7337956e-08 2.8198345e-08 6.0622904e-08 8.3192618e-08 -1316.35 0 Loop time of 1.60905 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 = -1316.29103339 -1316.35001559 -1316.35001559 Force two-norm initial, final = 10.542 1.23907e-10 Force max component initial, final = 10.1401 8.45576e-11 Final line search alpha, max atom move = 1 8.45576e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1696 | 1.1696 | 1.1696 | 0.0 | 72.69 Neigh | 0.24024 | 0.24024 | 0.24024 | 0.0 | 14.93 Comm | 0.061383 | 0.061383 | 0.061383 | 0.0 | 3.81 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.06 Other | | 0.1366 | | | 8.49 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: 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 = 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 : 791874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791874 -1317.04 -1317.04 -3620.1727 458.6146 -2.6244362 -11316.508 -1317.04 0 791900 -1317.1089 -1317.1089 1734.9861 4154.5808 1758.5378 -708.16027 -1317.1089 0 792000 -1317.1174 -1317.1174 -220.72372 -471.60377 -71.187255 -119.38014 -1317.1174 0 792100 -1317.1177 -1317.1177 -12.425809 6.3738792 -51.516503 7.8651963 -1317.1177 0 792200 -1317.1178 -1317.1178 -1.4082271 -1.9960662 -3.4555735 1.2269583 -1317.1178 0 792300 -1317.1178 -1317.1178 -0.83465124 -1.1223574 -1.5899818 0.20838548 -1317.1178 0 792400 -1317.1178 -1317.1178 0.22763454 -0.21537303 0.38470874 0.51356791 -1317.1178 0 792500 -1317.1178 -1317.1178 -0.51590249 -0.56295221 -0.24692976 -0.7378255 -1317.1178 0 792600 -1317.1178 -1317.1178 0.034226397 0.077348132 0.1073065 -0.081975442 -1317.1178 0 792700 -1317.1178 -1317.1178 -0.005079295 0.020547755 0.001970015 -0.037755655 -1317.1178 0 792800 -1317.1178 -1317.1178 5.7062916e-07 -2.5923827e-05 -3.6628118e-05 6.4263832e-05 -1317.1178 0 792900 -1317.1178 -1317.1178 -1.2779946e-06 1.6889607e-06 -7.4452004e-07 -4.7784245e-06 -1317.1178 0 793000 -1317.1178 -1317.1178 5.004589e-08 1.8883428e-07 2.7441533e-07 -3.1311194e-07 -1317.1178 0 793100 -1317.1178 -1317.1178 6.7503331e-09 -1.6270498e-08 5.6839377e-08 -2.031788e-08 -1317.1178 0 793126 -1317.1178 -1317.1178 3.1387279e-08 9.2624525e-08 1.7090954e-08 -1.5553642e-08 -1317.1178 0 Loop time of 1.94899 on 1 procs for 1252 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.03995125 -1317.11777197 -1317.11777197 Force two-norm initial, final = 11.9577 9.73721e-11 Force max component initial, final = 11.4969 9.40458e-11 Final line search alpha, max atom move = 1 9.40458e-11 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5259 | 1.5259 | 1.5259 | 0.0 | 78.29 Neigh | 0.17005 | 0.17005 | 0.17005 | 0.0 | 8.72 Comm | 0.071283 | 0.071283 | 0.071283 | 0.0 | 3.66 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.02 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.07 Other | | 0.1801 | | | 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: 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 = 172 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 : 793126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793126 -1317.9025 -1317.9025 -4140.8189 192.87369 -3.667514 -12611.663 -1317.9025 0 793200 -1317.9974 -1317.9974 281.29485 1575.4882 115.0808 -846.68448 -1317.9974 0 793300 -1318.0007 -1318.0007 -124.74613 -114.19115 17.191653 -277.23889 -1318.0007 0 793400 -1318.0007 -1318.0007 -13.379964 -34.202528 -25.76798 19.830617 -1318.0007 0 793500 -1318.0007 -1318.0007 3.5926408 -4.708642 9.7391966 5.7473679 -1318.0007 0 793600 -1318.0008 -1318.0008 2.7423085 -0.017007703 -0.4366955 8.6806286 -1318.0008 0 793700 -1318.0008 -1318.0008 0.31372819 -0.0052665915 2.0368383 -1.0903871 -1318.0008 0 793800 -1318.0008 -1318.0008 0.23996614 -0.36360179 0.1756295 0.90787071 -1318.0008 0 793900 -1318.0008 -1318.0008 -0.029783876 0.025198392 -0.030744042 -0.083805978 -1318.0008 0 794000 -1318.0008 -1318.0008 -0.013960783 0.037116442 -0.016950842 -0.062047949 -1318.0008 0 794100 -1318.0008 -1318.0008 0.00049494454 0.0015572092 0.0060121127 -0.0060844883 -1318.0008 0 794200 -1318.0008 -1318.0008 0.00021891929 0.00035224267 8.8779207e-05 0.000215736 -1318.0008 0 794300 -1318.0008 -1318.0008 3.7703547e-09 -9.9102008e-08 7.6300123e-08 3.4112949e-08 -1318.0008 0 794380 -1318.0008 -1318.0008 4.2137503e-08 7.988091e-08 7.1632764e-09 3.9368322e-08 -1318.0008 0 Loop time of 2.03616 on 1 procs for 1254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.90251368 -1318.0007526 -1318.0007526 Force two-norm initial, final = 13.3176 9.13142e-11 Force max component initial, final = 12.8061 8.10586e-11 Final line search alpha, max atom move = 1 8.10586e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5155 | 1.5155 | 1.5155 | 0.0 | 74.43 Neigh | 0.26646 | 0.26646 | 0.26646 | 0.0 | 13.09 Comm | 0.076198 | 0.076198 | 0.076198 | 0.0 | 3.74 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 0.07 Other | | 0.1765 | | | 8.67 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: 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 = 278 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 : 794380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794380 -1318.8693 -1318.8693 -4444.7592 -56.684082 165.58663 -13443.18 -1318.8693 0 794400 -1318.969 -1318.969 -804.03554 -2158.6457 -5214.6757 4961.2147 -1318.969 0 794500 -1318.9846 -1318.9846 4.3230863 -130.64754 200.44936 -56.83256 -1318.9846 0 794600 -1318.985 -1318.985 -0.5234004 44.458993 18.565608 -64.594802 -1318.985 0 794700 -1318.985 -1318.985 -21.344745 -33.418082 -33.887626 3.2714716 -1318.985 0 794800 -1318.985 -1318.985 1.5293629 -1.9512301 2.9436608 3.5956579 -1318.985 0 794900 -1318.985 -1318.985 -2.073225 -2.1909702 -1.9968288 -2.0318762 -1318.985 0 795000 -1318.985 -1318.985 0.24300202 0.66233256 0.018574943 0.048098567 -1318.985 0 795100 -1318.985 -1318.985 0.50198016 0.6468171 0.47009942 0.38902395 -1318.985 0 795133 -1318.985 -1318.985 0.010254032 0.041294817 0.05926203 -0.069794751 -1318.985 0 Loop time of 1.2478 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.86925544 -1318.98501797 -1318.98501797 Force two-norm initial, final = 14.2122 0.00019636 Force max component initial, final = 13.6426 7.08333e-05 Final line search alpha, max atom move = 1 7.08333e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88224 | 0.88224 | 0.88224 | 0.0 | 70.70 Neigh | 0.21691 | 0.21691 | 0.21691 | 0.0 | 17.38 Comm | 0.047502 | 0.047502 | 0.047502 | 0.0 | 3.81 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.06 Other | | 0.1002 | | | 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: 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 = 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 : 795133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795133 -1319.9125 -1319.9125 -4789.8064 -517.55479 246.72095 -14098.585 -1319.9125 0 795200 -1320.0353 -1320.0353 415.25979 665.7979 1020.8094 -440.8279 -1320.0353 0 795300 -1320.0401 -1320.0401 -11.423063 -15.249647 -14.221039 -4.7985033 -1320.0401 0 795400 -1320.0402 -1320.0402 -1.3245951 2.1710452 22.323051 -28.467881 -1320.0402 0 795500 -1320.0403 -1320.0403 -1.6225581 -1.0148282 -0.92746943 -2.9253768 -1320.0403 0 795600 -1320.0403 -1320.0403 -0.30931245 0.96607648 -1.0399835 -0.85403033 -1320.0403 0 795700 -1320.0403 -1320.0403 0.17743979 0.07512537 0.43537974 0.021814259 -1320.0403 0 795763 -1320.0403 -1320.0403 0.35535504 0.40872765 0.073716944 0.58362053 -1320.0403 0 Loop time of 1.18349 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.91252561 -1320.04025552 -1320.04025552 Force two-norm initial, final = 14.9117 0.000763244 Force max component initial, final = 14.2991 0.000591961 Final line search alpha, max atom move = 1 0.000591961 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78988 | 0.78988 | 0.78988 | 0.0 | 66.74 Neigh | 0.25153 | 0.25153 | 0.25153 | 0.0 | 21.25 Comm | 0.046776 | 0.046776 | 0.046776 | 0.0 | 3.95 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.07 Other | | 0.09438 | | | 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 = 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 : 795763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795763 -1320.98 -1320.98 -4715.5342 -1043.5607 595.40531 -13698.447 -1320.98 0 795800 -1321.0959 -1321.0959 279.25911 -1080.0456 1761.6163 156.20663 -1321.0959 0 795900 -1321.1042 -1321.1042 39.020619 -65.139682 9.0383491 173.16319 -1321.1042 0 796000 -1321.1044 -1321.1044 10.163592 11.307883 11.655713 7.5271798 -1321.1044 0 796100 -1321.1044 -1321.1044 -13.308919 -24.651698 -2.2336848 -13.041375 -1321.1044 0 796200 -1321.1044 -1321.1044 -0.29353435 0.3993912 -0.36115024 -0.91884401 -1321.1044 0 796300 -1321.1044 -1321.1044 -0.83687544 -0.85572395 -0.89764956 -0.7572528 -1321.1044 0 796400 -1321.1044 -1321.1044 0.050613209 0.15416782 0.12936911 -0.1316973 -1321.1044 0 796500 -1321.1044 -1321.1044 0.75525941 0.93746512 0.81450814 0.51380497 -1321.1044 0 796600 -1321.1044 -1321.1044 -1.7467198e-05 -4.5361848e-05 -0.00014359321 0.00013655346 -1321.1044 0 796642 -1321.1044 -1321.1044 -4.437348e-06 9.7980238e-06 -8.1892819e-06 -1.4920786e-05 -1321.1044 0 Loop time of 1.51259 on 1 procs for 879 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.97999111 -1321.10442697 -1321.10442697 Force two-norm initial, final = 14.5504 3.95562e-08 Force max component initial, final = 13.8846 1.51251e-08 Final line search alpha, max atom move = 1 1.51251e-08 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0809 | 1.0809 | 1.0809 | 0.0 | 71.46 Neigh | 0.24662 | 0.24662 | 0.24662 | 0.0 | 16.30 Comm | 0.057307 | 0.057307 | 0.057307 | 0.0 | 3.79 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.06 Other | | 0.1266 | | | 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: 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 = 248 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 : 796642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796642 -1321.9775 -1321.9775 -4406.1772 -1749.8486 1008.1012 -12476.784 -1321.9775 0 796700 -1322.0755 -1322.0755 -94.848017 111.39827 -296.99931 -98.943018 -1322.0755 0 796800 -1322.0799 -1322.0799 -100.6694 32.128044 -207.94383 -126.19242 -1322.0799 0 796900 -1322.08 -1322.08 -10.715855 -4.6334375 -3.2288578 -24.285269 -1322.08 0 797000 -1322.08 -1322.08 -2.4270123 -1.6193128 -2.193364 -3.4683602 -1322.08 0 797100 -1322.08 -1322.08 -0.42284084 -1.6368076 -0.0046104423 0.37289549 -1322.08 0 797200 -1322.08 -1322.08 -0.22637051 -0.21347714 -0.28168682 -0.18394758 -1322.08 0 797300 -1322.08 -1322.08 0.0050427421 0.068818452 -0.019607676 -0.03408255 -1322.08 0 797400 -1322.08 -1322.08 -0.0029855213 -0.0047829122 -0.005689557 0.0015159054 -1322.08 0 797500 -1322.08 -1322.08 -5.7002983e-07 -1.7378254e-07 -1.0367769e-06 -4.9953009e-07 -1322.08 0 797541 -1322.08 -1322.08 2.5304828e-08 1.9494998e-07 6.8849448e-08 -1.8788494e-07 -1322.08 0 Loop time of 1.48136 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.97754085 -1322.08002899 -1322.08002899 Force two-norm initial, final = 13.3632 3.07971e-10 Force max component initial, final = 12.639 1.9737e-10 Final line search alpha, max atom move = 1 1.9737e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0878 | 1.0878 | 1.0878 | 0.0 | 73.43 Neigh | 0.21163 | 0.21163 | 0.21163 | 0.0 | 14.29 Comm | 0.055383 | 0.055383 | 0.055383 | 0.0 | 3.74 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.07 Other | | 0.1253 | | | 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: 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 = 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 : 797541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797541 -1322.7801 -1322.7801 -3456.1617 -2413.1333 1643.9698 -9599.3216 -1322.7801 0 797600 -1322.8399 -1322.8399 -32.481572 -222.11449 118.24851 6.4212622 -1322.8399 0 797700 -1322.8418 -1322.8418 -37.635005 -115.63232 29.486265 -26.758957 -1322.8418 0 797800 -1322.8419 -1322.8419 -10.770928 -35.976898 -5.4684513 9.1325658 -1322.8419 0 797900 -1322.8419 -1322.8419 0.21133301 0.49701009 -0.30452687 0.44151581 -1322.8419 0 798000 -1322.8419 -1322.8419 4.3258806 -1.5338544 8.1393632 6.3721329 -1322.8419 0 798100 -1322.8419 -1322.8419 0.44618928 0.40872542 1.9362443 -1.0064019 -1322.8419 0 798200 -1322.8419 -1322.8419 0.02073255 0.025479206 0.027527105 0.0091913395 -1322.8419 0 798300 -1322.8419 -1322.8419 2.1330195e-05 9.1003715e-05 -1.5859766e-05 -1.1153365e-05 -1322.8419 0 798400 -1322.8419 -1322.8419 4.4380821e-06 3.5871226e-06 3.116099e-06 6.6110247e-06 -1322.8419 0 798475 -1322.8419 -1322.8419 1.5527578e-07 6.5383807e-08 3.9761209e-07 2.8314586e-09 -1322.8419 0 Loop time of 1.53215 on 1 procs for 934 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.78012418 -1322.84187623 -1322.84187623 Force two-norm initial, final = 10.5992 4.43338e-10 Force max component initial, final = 9.71914 4.02371e-10 Final line search alpha, max atom move = 1 4.02371e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1214 | 1.1214 | 1.1214 | 0.0 | 73.19 Neigh | 0.22132 | 0.22132 | 0.22132 | 0.0 | 14.44 Comm | 0.0577 | 0.0577 | 0.0577 | 0.0 | 3.77 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.07 Other | | 0.1305 | | | 8.52 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 798475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798475 -1323.2606 -1323.2606 -2203.7753 -3153.8605 2341.8729 -5799.3383 -1323.2606 0 798500 -1323.2795 -1323.2795 -249.9461 -795.17902 351.35278 -306.01205 -1323.2795 0 798600 -1323.2818 -1323.2818 32.94707 65.095679 0.03767155 33.70786 -1323.2818 0 798700 -1323.2818 -1323.2818 -6.8425664 -13.678471 16.079077 -22.928306 -1323.2818 0 798800 -1323.2818 -1323.2818 2.0048566 1.3019416 1.7452219 2.9674063 -1323.2818 0 798900 -1323.2818 -1323.2818 1.2439864 0.19454895 1.2865147 2.2508955 -1323.2818 0 799000 -1323.2818 -1323.2818 0.24652224 -0.014962919 0.40372024 0.35080941 -1323.2818 0 799100 -1323.2818 -1323.2818 0.19075228 0.15371572 0.12988253 0.2886586 -1323.2818 0 799200 -1323.2818 -1323.2818 -0.0091040814 0.11567286 -0.084268776 -0.058716329 -1323.2818 0 799300 -1323.2818 -1323.2818 -8.4372837e-05 -0.00010256394 -6.4756786e-05 -8.5797782e-05 -1323.2818 0 799400 -1323.2818 -1323.2818 -1.1150237e-06 -1.5481936e-06 -7.5510947e-07 -1.0417679e-06 -1323.2818 0 799500 -1323.2818 -1323.2818 -1.2275895e-07 4.9785115e-08 -1.8871227e-07 -2.2934969e-07 -1323.2818 0 799505 -1323.2818 -1323.2818 2.4682167e-08 5.0524446e-08 -1.6932295e-08 4.0454349e-08 -1323.2818 0 Loop time of 1.58961 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.26057996 -1323.28181052 -1323.28181052 Force two-norm initial, final = 7.31115 7.36151e-11 Force max component initial, final = 5.86948 5.11315e-11 Final line search alpha, max atom move = 1 5.11315e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2381 | 1.2381 | 1.2381 | 0.0 | 77.88 Neigh | 0.15004 | 0.15004 | 0.15004 | 0.0 | 9.44 Comm | 0.058121 | 0.058121 | 0.058121 | 0.0 | 3.66 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.07 Other | | 0.142 | | | 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: 60010 ave 60010 max 60010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60010 Ave neighs/atom = 517.328 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 : 799505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799505 -1323.362 -1323.362 -461.2934 -3253.3651 2951.2371 -1081.7522 -1323.362 0 799600 -1323.3634 -1323.3634 5.8573407 -31.496578 -0.79544789 49.864048 -1323.3634 0 799700 -1323.3634 -1323.3634 2.0620269 -0.10443358 3.2702058 3.0203083 -1323.3634 0 799800 -1323.3634 -1323.3634 -0.40820346 0.24841609 1.3530489 -2.8260754 -1323.3634 0 799900 -1323.3634 -1323.3634 -0.099895749 -0.27630732 -0.063698904 0.040318976 -1323.3634 0 800000 -1323.3634 -1323.3634 0.00093793506 3.1985747e-05 0.0018642727 0.00091754673 -1323.3634 0 800100 -1323.3634 -1323.3634 5.1069124e-05 -0.00026841816 0.00050559656 -8.3971028e-05 -1323.3634 0 800200 -1323.3634 -1323.3634 8.2631661e-07 1.8050735e-06 -1.0343125e-06 1.7081889e-06 -1323.3634 0 800221 -1323.3634 -1323.3634 6.1093015e-08 2.2760113e-08 5.7311035e-08 1.032079e-07 -1323.3634 0 Loop time of 1.07667 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 = -1323.36201093 -1323.36339012 -1323.36339012 Force two-norm initial, final = 4.58904 1.70636e-10 Force max component initial, final = 3.29198 1.04433e-10 Final line search alpha, max atom move = 1 1.04433e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86367 | 0.86367 | 0.86367 | 0.0 | 80.22 Neigh | 0.075359 | 0.075359 | 0.075359 | 0.0 | 7.00 Comm | 0.038387 | 0.038387 | 0.038387 | 0.0 | 3.57 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.07 Other | | 0.09833 | | | 9.13 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 = 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 : 800221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800221 -1323.1374 -1323.1374 1132.2147 -3133.7026 3439.9146 3090.432 -1323.1374 0 800300 -1323.1437 -1323.1437 3.791794 -75.232315 9.1534054 77.454292 -1323.1437 0 800400 -1323.1438 -1323.1438 -0.52577931 -0.95889086 -0.68975049 0.071303427 -1323.1438 0 800500 -1323.1438 -1323.1438 -1.3852343 -1.8248343 -2.3643947 0.033526057 -1323.1438 0 800600 -1323.1438 -1323.1438 0.45116592 -1.1745015 2.0897547 0.43824456 -1323.1438 0 800700 -1323.1438 -1323.1438 0.040861429 0.043368674 0.055680587 0.023535025 -1323.1438 0 800800 -1323.1438 -1323.1438 0.00048679858 0.002740516 -0.0066002046 0.0053200844 -1323.1438 0 800900 -1323.1438 -1323.1438 -0.00051193923 -0.0005229639 -0.0013596444 0.00034679055 -1323.1438 0 800985 -1323.1438 -1323.1438 3.2683781e-06 1.8546843e-05 6.8603346e-07 -9.427742e-06 -1323.1438 0 Loop time of 1.18661 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 = -1323.13743569 -1323.14381982 -1323.14381982 Force two-norm initial, final = 5.73592 7.42785e-08 Force max component initial, final = 3.48058 1.87729e-08 Final line search alpha, max atom move = 1 1.87729e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9198 | 0.9198 | 0.9198 | 0.0 | 77.51 Neigh | 0.11503 | 0.11503 | 0.11503 | 0.0 | 9.69 Comm | 0.043566 | 0.043566 | 0.043566 | 0.0 | 3.67 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.07 Other | | 0.1073 | | | 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: 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 = 122 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 : 800985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800985 -1322.7159 -1322.7159 2117.6857 -2790.7892 3388.2211 5755.6252 -1322.7159 0 801000 -1322.7319 -1322.7319 -521.25114 -1293.3107 -734.61406 464.17134 -1322.7319 0 801100 -1322.7353 -1322.7353 59.799667 73.960009 -126.64369 232.08268 -1322.7353 0 801200 -1322.7355 -1322.7355 3.6377121 -7.7099052 10.445347 8.1776942 -1322.7355 0 801300 -1322.7355 -1322.7355 3.6608219 11.974784 20.585241 -21.577559 -1322.7355 0 801400 -1322.7355 -1322.7355 0.01057943 -0.065585221 -0.11387096 0.21119447 -1322.7355 0 801500 -1322.7355 -1322.7355 0.013189637 0.034243762 0.041113988 -0.035788838 -1322.7355 0 801600 -1322.7355 -1322.7355 -0.00072106483 -0.027934619 -0.020820496 0.04659192 -1322.7355 0 801610 -1322.7355 -1322.7355 0.015302132 0.0053359212 0.0085992842 0.031971192 -1322.7355 0 Loop time of 1.0469 on 1 procs for 625 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.71594381 -1322.73549857 -1322.73549857 Force two-norm initial, final = 7.55002 4.66758e-05 Force max component initial, final = 5.82431 3.23509e-05 Final line search alpha, max atom move = 1 3.23509e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75045 | 0.75045 | 0.75045 | 0.0 | 71.68 Neigh | 0.16811 | 0.16811 | 0.16811 | 0.0 | 16.06 Comm | 0.040046 | 0.040046 | 0.040046 | 0.0 | 3.83 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.06 Other | | 0.0875 | | | 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: 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 = 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 : 801610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801610 -1322.2233 -1322.2233 2596.3774 -2353.3832 3119.3706 7023.1448 -1322.2233 0 801700 -1322.2506 -1322.2506 122.18935 94.473374 188.57898 83.515694 -1322.2506 0 801800 -1322.2507 -1322.2507 -7.3906332 -3.8232069 -9.6409575 -8.7077352 -1322.2507 0 801900 -1322.2507 -1322.2507 -1.131857 1.9094395 -0.76963565 -4.5353749 -1322.2507 0 802000 -1322.2507 -1322.2507 0.3876487 0.018646231 0.13426286 1.010037 -1322.2507 0 802100 -1322.2507 -1322.2507 -0.039278668 -0.25132635 0.25251611 -0.11902576 -1322.2507 0 802200 -1322.2507 -1322.2507 0.032966096 -0.016158715 0.1154781 -0.00042109346 -1322.2507 0 802300 -1322.2507 -1322.2507 0.12584334 0.119843 0.30757649 -0.049889477 -1322.2507 0 802400 -1322.2507 -1322.2507 -0.002495987 -0.011467237 0.01127764 -0.0072983644 -1322.2507 0 802500 -1322.2507 -1322.2507 -0.00029836858 -0.00036512105 -0.00018197812 -0.00034800657 -1322.2507 0 802600 -1322.2507 -1322.2507 -3.6920993e-05 -0.00070439832 0.0011157888 -0.00052215346 -1322.2507 0 802700 -1322.2507 -1322.2507 -2.0232944e-06 -1.0582257e-06 -2.5667367e-06 -2.4449209e-06 -1322.2507 0 802740 -1322.2507 -1322.2507 1.2407208e-08 4.6080788e-07 1.9913771e-07 -6.2272397e-07 -1322.2507 0 Loop time of 1.72371 on 1 procs for 1130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.22329504 -1322.25072761 -1322.25072761 Force two-norm initial, final = 8.42473 8.33826e-10 Force max component initial, final = 7.10838 6.30245e-10 Final line search alpha, max atom move = 1 6.30245e-10 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3661 | 1.3661 | 1.3661 | 0.0 | 79.25 Neigh | 0.13674 | 0.13674 | 0.13674 | 0.0 | 7.93 Comm | 0.061641 | 0.061641 | 0.061641 | 0.0 | 3.58 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.07 Other | | 0.1578 | | | 9.15 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: 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 = 137 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 : 802740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802740 -1321.7467 -1321.7467 2540.6206 -1975.5019 2660.4703 6936.8933 -1321.7467 0 802800 -1321.7723 -1321.7723 94.24246 180.49475 13.387218 88.84541 -1321.7723 0 802900 -1321.7732 -1321.7732 -1.8843859 24.63887 -14.844465 -15.447563 -1321.7732 0 803000 -1321.7732 -1321.7732 -3.3703662 4.9538945 -14.474045 -0.59094814 -1321.7732 0 803100 -1321.7733 -1321.7733 0.18144692 -0.39212523 0.9632966 -0.026830619 -1321.7733 0 803200 -1321.7733 -1321.7733 0.48535897 -0.36069906 0.13110739 1.6856686 -1321.7733 0 803300 -1321.7733 -1321.7733 0.1413235 0.19415952 -0.22359163 0.45340262 -1321.7733 0 803400 -1321.7733 -1321.7733 0.07944309 0.1660248 -0.16551055 0.23781502 -1321.7733 0 803500 -1321.7733 -1321.7733 0.0098659463 0.017697469 0.011839715 6.0655154e-05 -1321.7733 0 803600 -1321.7733 -1321.7733 0.0027044272 0.0036138159 4.8021793e-05 0.0044514441 -1321.7733 0 803700 -1321.7733 -1321.7733 0.00092553424 0.00063388868 0.0009188937 0.0012238203 -1321.7733 0 803800 -1321.7733 -1321.7733 3.4261608e-07 -2.0315132e-05 3.5803273e-05 -1.4460293e-05 -1321.7733 0 803823 -1321.7733 -1321.7733 7.9914086e-07 9.3807091e-07 5.9066737e-07 8.686843e-07 -1321.7733 0 Loop time of 1.67117 on 1 procs for 1083 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.74673299 -1321.77325153 -1321.77325153 Force two-norm initial, final = 8.07754 4.03961e-09 Force max component initial, final = 7.02283 9.5005e-10 Final line search alpha, max atom move = 1 9.5005e-10 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2976 | 1.2976 | 1.2976 | 0.0 | 77.65 Neigh | 0.16164 | 0.16164 | 0.16164 | 0.0 | 9.67 Comm | 0.060767 | 0.060767 | 0.060767 | 0.0 | 3.64 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.07 Other | | 0.1498 | | | 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: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 Neighbor list builds = 164 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803823 -1321.3352 -1321.3352 2245.4025 -1501.5584 2179.2546 6058.5112 -1321.3352 0 803900 -1321.3549 -1321.3549 -27.585746 131.85802 -150.43547 -64.179795 -1321.3549 0 804000 -1321.3555 -1321.3555 22.367817 11.548471 -43.862871 99.417852 -1321.3555 0 804100 -1321.3555 -1321.3555 9.7402886 4.8429169 26.725927 -2.3479779 -1321.3555 0 804200 -1321.3555 -1321.3555 0.089894114 -0.039729553 0.10185647 0.20755542 -1321.3555 0 804300 -1321.3555 -1321.3555 0.44101641 0.068006154 0.73786614 0.51717693 -1321.3555 0 804400 -1321.3555 -1321.3555 0.20372872 0.37208992 -0.16302294 0.40211919 -1321.3555 0 804500 -1321.3555 -1321.3555 0.095020453 0.12362497 0.049726871 0.11170952 -1321.3555 0 804600 -1321.3555 -1321.3555 -0.013140535 0.04451398 0.039014067 -0.12294965 -1321.3555 0 804700 -1321.3555 -1321.3555 -0.00012133956 -0.0031151485 0.0044975682 -0.0017464384 -1321.3555 0 804800 -1321.3555 -1321.3555 -2.1865329e-05 -4.1266452e-05 -2.4957296e-05 6.2775889e-07 -1321.3555 0 804861 -1321.3555 -1321.3555 4.3266418e-07 2.8972399e-06 1.1691858e-06 -2.7684331e-06 -1321.3555 0 Loop time of 1.62666 on 1 procs for 1038 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.33515407 -1321.35547902 -1321.35547902 Force two-norm initial, final = 6.95536 4.86496e-09 Force max component initial, final = 6.13509 2.93477e-09 Final line search alpha, max atom move = 1 2.93477e-09 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2311 | 1.2311 | 1.2311 | 0.0 | 75.69 Neigh | 0.193 | 0.193 | 0.193 | 0.0 | 11.86 Comm | 0.060385 | 0.060385 | 0.060385 | 0.0 | 3.71 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.07 Other | | 0.1407 | | | 8.65 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: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 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 : 804861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804861 -1321.0154 -1321.0154 1738.5902 -1076.8992 1572.4038 4720.2661 -1321.0154 0 804900 -1321.0272 -1321.0272 595.99467 757.80299 549.53847 480.64254 -1321.0272 0 805000 -1321.0279 -1321.0279 -0.16762604 18.359581 -21.527433 2.6649743 -1321.0279 0 805100 -1321.0279 -1321.0279 -2.6689804 -5.4920638 -2.6321472 0.11726983 -1321.0279 0 805200 -1321.0279 -1321.0279 -0.77365541 -0.94046976 -0.96477757 -0.41571889 -1321.0279 0 805268 -1321.0279 -1321.0279 0.320241 0.33829748 0.53777768 0.084647836 -1321.0279 0 Loop time of 0.679654 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 = -1321.01540194 -1321.02787977 -1321.02787977 Force two-norm initial, final = 5.36122 0.00068998 Force max component initial, final = 4.78101 0.00054478 Final line search alpha, max atom move = 1 0.00054478 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47639 | 0.47639 | 0.47639 | 0.0 | 70.09 Neigh | 0.12075 | 0.12075 | 0.12075 | 0.0 | 17.77 Comm | 0.026489 | 0.026489 | 0.026489 | 0.0 | 3.90 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.06 Other | | 0.05551 | | | 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: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 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 : 805268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805268 -1320.8007 -1320.8007 1136.0845 -778.9527 1016.4007 3170.8054 -1320.8007 0 805300 -1320.8059 -1320.8059 -71.242699 -23.375526 -143.19158 -47.160994 -1320.8059 0 805400 -1320.8064 -1320.8064 -15.067722 -75.281746 17.397873 12.680708 -1320.8064 0 805500 -1320.8064 -1320.8064 -4.1438031 -12.850041 -8.6141159 9.0327471 -1320.8064 0 805600 -1320.8064 -1320.8064 0.90062402 0.77165085 0.70697431 1.2232469 -1320.8064 0 805700 -1320.8064 -1320.8064 -0.33721728 0.32883447 -0.88973565 -0.45075067 -1320.8064 0 805800 -1320.8064 -1320.8064 0.085851244 0.12551388 0.079820617 0.052219231 -1320.8064 0 805900 -1320.8064 -1320.8064 -0.016087445 -0.01242185 -0.0029499938 -0.032890491 -1320.8064 0 806000 -1320.8064 -1320.8064 -0.011716164 -0.013514179 -0.021757714 0.00012340165 -1320.8064 0 806100 -1320.8064 -1320.8064 -0.0025741032 -0.0034405841 0.00157851 -0.0058602354 -1320.8064 0 806200 -1320.8064 -1320.8064 -2.0601689e-06 -1.0280187e-05 2.2504208e-05 -1.8404528e-05 -1320.8064 0 806300 -1320.8064 -1320.8064 7.1765408e-08 1.0934935e-07 8.2696334e-08 2.3250537e-08 -1320.8064 0 806311 -1320.8064 -1320.8064 2.2072036e-07 2.284558e-07 2.0489226e-07 2.2881301e-07 -1320.8064 0 Loop time of 1.60891 on 1 procs for 1043 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.80067192 -1320.8063876 -1320.8063876 Force two-norm initial, final = 3.60152 3.89105e-10 Force max component initial, final = 3.21218 2.31795e-10 Final line search alpha, max atom move = 1 2.31795e-10 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 78.99 Neigh | 0.12863 | 0.12863 | 0.12863 | 0.0 | 7.99 Comm | 0.05835 | 0.05835 | 0.05835 | 0.0 | 3.63 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.07 Other | | 0.1496 | | | 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: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 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 : 806311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806311 -1320.6979 -1320.6979 559.533 -326.98741 506.4877 1499.0987 -1320.6979 0 806400 -1320.6993 -1320.6993 -9.0798942 -13.440921 -6.9604645 -6.8382969 -1320.6993 0 806500 -1320.6993 -1320.6993 -5.4683612 -3.1731812 -9.9933076 -3.2385947 -1320.6993 0 806600 -1320.6993 -1320.6993 2.2516502 2.221372 1.2681015 3.2654772 -1320.6993 0 806700 -1320.6993 -1320.6993 -0.32653682 -1.1770222 1.4498395 -1.2524278 -1320.6993 0 806800 -1320.6993 -1320.6993 0.15064238 0.21313392 0.073101062 0.16569214 -1320.6993 0 806900 -1320.6993 -1320.6993 0.0046605013 0.000913499 -0.00062500066 0.013693005 -1320.6993 0 806992 -1320.6993 -1320.6993 -0.00039627519 0.00097407036 -8.9218083e-05 -0.0020736778 -1320.6993 0 Loop time of 1.11741 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.69792078 -1320.6992905 -1320.6992905 Force two-norm initial, final = 1.70497 2.84882e-06 Force max component initial, final = 1.51885 2.10099e-06 Final line search alpha, max atom move = 1 2.10099e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84533 | 0.84533 | 0.84533 | 0.0 | 75.65 Neigh | 0.12799 | 0.12799 | 0.12799 | 0.0 | 11.45 Comm | 0.042071 | 0.042071 | 0.042071 | 0.0 | 3.77 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.06 Other | | 0.1011 | | | 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806992 -1320.7089 -1320.7089 -20.335505 31.363049 -6.4620009 -85.907563 -1320.7089 0 807000 -1320.7089 -1320.7089 -2.4975207 -6.0799413 0.54069391 -1.9533146 -1320.7089 0 807100 -1320.7089 -1320.7089 -0.049753514 1.6000883 -0.76919364 -0.98015516 -1320.7089 0 807200 -1320.7089 -1320.7089 0.18499276 0.047399205 0.24899411 0.25858495 -1320.7089 0 807300 -1320.7089 -1320.7089 0.19834083 0.35739379 -0.12448094 0.36210964 -1320.7089 0 807315 -1320.7089 -1320.7089 -0.053677988 -0.085672446 0.0015270923 -0.07688861 -1320.7089 0 Loop time of 0.452031 on 1 procs for 323 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 = -1320.7088547 -1320.70886037 -1320.70886037 Force two-norm initial, final = 0.0979516 0.000180508 Force max component initial, final = 0.0870449 8.68064e-05 Final line search alpha, max atom move = 1 8.68064e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37048 | 0.37048 | 0.37048 | 0.0 | 81.96 Neigh | 0.021162 | 0.021162 | 0.021162 | 0.0 | 4.68 Comm | 0.01647 | 0.01647 | 0.01647 | 0.0 | 3.64 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.07 Other | | 0.04351 | | | 9.62 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807315 -1320.8332 -1320.8332 -669.21172 335.28516 -561.82139 -1781.0989 -1320.8332 0 807400 -1320.835 -1320.835 7.3447095 122.67682 54.773829 -155.41652 -1320.835 0 807500 -1320.835 -1320.835 0.66754407 -6.9253388 9.0661721 -0.13820105 -1320.835 0 807600 -1320.835 -1320.835 0.03190681 1.0814855 1.2167696 -2.2025347 -1320.835 0 807700 -1320.835 -1320.835 -0.00048209282 0.017736657 0.013131556 -0.032314492 -1320.835 0 807800 -1320.835 -1320.835 0.068714557 0.095783612 0.020805096 0.089554962 -1320.835 0 807892 -1320.835 -1320.835 0.051104708 0.039310412 0.036268178 0.077735535 -1320.835 0 Loop time of 0.907851 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.83320403 -1320.83499128 -1320.83499128 Force two-norm initial, final = 1.99449 0.000102317 Force max component initial, final = 1.80468 7.8765e-05 Final line search alpha, max atom move = 1 7.8765e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66875 | 0.66875 | 0.66875 | 0.0 | 73.66 Neigh | 0.12375 | 0.12375 | 0.12375 | 0.0 | 13.63 Comm | 0.035131 | 0.035131 | 0.035131 | 0.0 | 3.87 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.07 Other | | 0.07949 | | | 8.76 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 807892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807892 -1321.0683 -1321.0683 -1115.2794 841.30071 -1016.4013 -3170.7375 -1321.0683 0 807900 -1321.0726 -1321.0726 -26.487991 -156.51031 557.97974 -480.9334 -1321.0726 0 808000 -1321.0745 -1321.0745 30.686824 77.037651 28.199849 -13.177028 -1321.0745 0 808100 -1321.0745 -1321.0745 1.4787884 2.1578668 1.6497386 0.62875965 -1321.0745 0 808200 -1321.0745 -1321.0745 -0.56278702 0.76468904 -0.48958826 -1.9634618 -1321.0745 0 808300 -1321.0745 -1321.0745 -0.10357317 0.10720124 -0.33246934 -0.085451414 -1321.0745 0 808400 -1321.0745 -1321.0745 -0.09409153 0.13207793 -0.25500959 -0.15934293 -1321.0745 0 808500 -1321.0745 -1321.0745 -0.067378784 -0.1313072 0.032205018 -0.10303417 -1321.0745 0 808566 -1321.0745 -1321.0745 -0.034774712 -0.078911136 0.0075466624 -0.032959663 -1321.0745 0 Loop time of 1.06971 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 = -1321.06829436 -1321.0745495 -1321.0745495 Force two-norm initial, final = 3.6184 9.09002e-05 Force max component initial, final = 3.21246 7.9936e-05 Final line search alpha, max atom move = 1 7.9936e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80554 | 0.80554 | 0.80554 | 0.0 | 75.30 Neigh | 0.12666 | 0.12666 | 0.12666 | 0.0 | 11.84 Comm | 0.04024 | 0.04024 | 0.04024 | 0.0 | 3.76 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.07 Other | | 0.09638 | | | 9.01 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 808566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808566 -1321.4059 -1321.4059 -1690.7963 1065.4534 -1525.5149 -4612.3273 -1321.4059 0 808600 -1321.4178 -1321.4178 107.49056 84.667532 183.0608 54.743367 -1321.4178 0 808700 -1321.4188 -1321.4188 -10.42833 -18.955054 -0.013100547 -12.316835 -1321.4188 0 808800 -1321.4188 -1321.4188 -3.3390496 -6.1418655 -16.696453 12.821169 -1321.4188 0 808900 -1321.4188 -1321.4188 2.4952856 5.1859618 3.2143398 -0.91444486 -1321.4188 0 809000 -1321.4188 -1321.4188 0.18229355 0.24857243 0.22622358 0.072084647 -1321.4188 0 809100 -1321.4188 -1321.4188 0.24104099 0.46264559 0.42562758 -0.16515022 -1321.4188 0 809200 -1321.4188 -1321.4188 0.52202761 0.48883648 0.9385578 0.13868853 -1321.4188 0 809300 -1321.4188 -1321.4188 0.02796032 0.035322712 0.029815479 0.018742768 -1321.4188 0 809400 -1321.4188 -1321.4188 0.013446675 0.0032704709 0.013572621 0.023496935 -1321.4188 0 809500 -1321.4188 -1321.4188 7.7603629e-06 -5.0736866e-06 3.0739684e-05 -2.3849092e-06 -1321.4188 0 809600 -1321.4188 -1321.4188 2.1164599e-06 1.7899161e-05 -9.8753426e-06 -1.6744386e-06 -1321.4188 0 809667 -1321.4188 -1321.4188 2.4211745e-07 2.8129521e-07 9.7724672e-07 -5.3218959e-07 -1321.4188 0 Loop time of 1.64726 on 1 procs for 1101 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.40592628 -1321.41883556 -1321.41883556 Force two-norm initial, final = 5.23438 1.25177e-09 Force max component initial, final = 4.67243 9.89827e-10 Final line search alpha, max atom move = 1 9.89827e-10 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2705 | 1.2705 | 1.2705 | 0.0 | 77.13 Neigh | 0.16585 | 0.16585 | 0.16585 | 0.0 | 10.07 Comm | 0.061164 | 0.061164 | 0.061164 | 0.0 | 3.71 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.02 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.07 Other | | 0.1484 | | | 9.01 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: 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 = 178 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 : 809667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809667 -1321.8303 -1321.8303 -2061.0489 1458.416 -1988.7947 -5652.768 -1321.8303 0 809700 -1321.8485 -1321.8485 57.982723 29.061133 124.4461 20.44094 -1321.8485 0 809800 -1321.8503 -1321.8503 -11.97303 12.735271 -30.208766 -18.445595 -1321.8503 0 809900 -1321.8503 -1321.8503 -7.3618393 -6.2601477 -26.519418 10.694048 -1321.8503 0 810000 -1321.8503 -1321.8503 0.41186223 0.47314564 0.46280569 0.29963536 -1321.8503 0 810100 -1321.8503 -1321.8503 -0.077105677 -0.22521664 -0.0045436365 -0.0015567507 -1321.8503 0 810200 -1321.8503 -1321.8503 0.0014048858 0.0022433334 0.001147284 0.00082403994 -1321.8503 0 810300 -1321.8503 -1321.8503 -2.3232546e-05 -2.682345e-05 -1.59281e-05 -2.6946088e-05 -1321.8503 0 810365 -1321.8503 -1321.8503 1.1751605e-05 8.9343654e-06 7.3571097e-06 1.896334e-05 -1321.8503 0 Loop time of 1.09283 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 = -1321.83034104 -1321.85027307 -1321.85027307 Force two-norm initial, final = 6.48931 2.25563e-08 Force max component initial, final = 5.72536 1.92076e-08 Final line search alpha, max atom move = 1 1.92076e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81538 | 0.81538 | 0.81538 | 0.0 | 74.61 Neigh | 0.13857 | 0.13857 | 0.13857 | 0.0 | 12.68 Comm | 0.041457 | 0.041457 | 0.041457 | 0.0 | 3.79 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.07 Other | | 0.09649 | | | 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 810365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810365 -1322.3106 -1322.3106 -2340.5227 1800.0354 -2444.3296 -6377.2738 -1322.3106 0 810400 -1322.3336 -1322.3336 114.32268 35.407705 272.52161 35.038724 -1322.3336 0 810500 -1322.3358 -1322.3358 1.2951635 -9.7309767 8.525418 5.0910494 -1322.3358 0 810600 -1322.3359 -1322.3359 -0.63884169 -2.5482708 -0.30693192 0.93867763 -1322.3359 0 810700 -1322.3359 -1322.3359 -17.0808 -5.4023974 -29.428152 -16.411849 -1322.3359 0 810800 -1322.3359 -1322.3359 0.030199707 -0.33596831 -0.35843825 0.78500569 -1322.3359 0 810900 -1322.3359 -1322.3359 0.026277652 -0.18839918 0.19406781 0.073164325 -1322.3359 0 811000 -1322.3359 -1322.3359 0.012281667 0.046362369 -0.068162244 0.058644877 -1322.3359 0 811100 -1322.3359 -1322.3359 -0.0001233715 -0.00041744062 0.00016693805 -0.00011961194 -1322.3359 0 811143 -1322.3359 -1322.3359 -2.5150854e-05 6.0243279e-05 -6.8829207e-05 -6.6866635e-05 -1322.3359 0 Loop time of 1.26006 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 = -1322.31060806 -1322.33590138 -1322.33590138 Force two-norm initial, final = 7.41771 1.36584e-07 Force max component initial, final = 6.45771 6.96854e-08 Final line search alpha, max atom move = 1 6.96854e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90423 | 0.90423 | 0.90423 | 0.0 | 71.76 Neigh | 0.20055 | 0.20055 | 0.20055 | 0.0 | 15.92 Comm | 0.048153 | 0.048153 | 0.048153 | 0.0 | 3.82 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.07 Other | | 0.1061 | | | 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: 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 = 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 : 811143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811143 -1322.7945 -1322.7945 -2297.181 2236.376 -2834.9198 -6292.9992 -1322.7945 0 811200 -1322.8186 -1322.8186 -209.63295 -708.90153 386.79491 -306.79221 -1322.8186 0 811300 -1322.8195 -1322.8195 163.50272 52.677361 198.81037 239.02043 -1322.8195 0 811400 -1322.8196 -1322.8196 -4.5349299 -0.51118859 -16.806526 3.7129245 -1322.8196 0 811500 -1322.8196 -1322.8196 8.3827139 -1.3897231 12.661375 13.87649 -1322.8196 0 811600 -1322.8196 -1322.8196 0.86779889 6.5810052 -6.1515711 2.1739626 -1322.8196 0 811700 -1322.8196 -1322.8196 0.092352482 0.13887005 0.089626674 0.048560722 -1322.8196 0 811800 -1322.8196 -1322.8196 -0.00038807184 0.00062443449 -0.0035834374 0.0017947874 -1322.8196 0 811900 -1322.8196 -1322.8196 -3.4195065e-08 3.6950534e-06 -4.2766251e-06 4.7898645e-07 -1322.8196 0 811976 -1322.8196 -1322.8196 5.2431772e-08 -2.8515755e-09 2.9196587e-08 1.309503e-07 -1322.8196 0 Loop time of 1.33146 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 = -1322.79448458 -1322.81958421 -1322.81958421 Force two-norm initial, final = 7.60094 1.49024e-10 Force max component initial, final = 6.37077 1.32577e-10 Final line search alpha, max atom move = 1 1.32577e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97874 | 0.97874 | 0.97874 | 0.0 | 73.51 Neigh | 0.18414 | 0.18414 | 0.18414 | 0.0 | 13.83 Comm | 0.051035 | 0.051035 | 0.051035 | 0.0 | 3.83 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.06 Other | | 0.1165 | | | 8.75 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: 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 = 194 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 : 811976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811976 -1323.1956 -1323.1956 -1837.5291 2652.1085 -3117.505 -5047.1906 -1323.1956 0 812000 -1323.2108 -1323.2108 -210.78195 -216.7787 -308.99502 -106.57214 -1323.2108 0 812100 -1323.2125 -1323.2125 91.152013 144.94013 39.574945 88.940964 -1323.2125 0 812200 -1323.2126 -1323.2126 -9.4250792 -5.7536488 -26.001535 3.4799465 -1323.2126 0 812300 -1323.2126 -1323.2126 -9.811563 -11.068094 -3.6221948 -14.7444 -1323.2126 0 812400 -1323.2126 -1323.2126 -1.5599271 -2.5145056 -0.99040469 -1.1748711 -1323.2126 0 812500 -1323.2126 -1323.2126 -0.0020333613 -0.0029473467 0.0056191543 -0.0087718915 -1323.2126 0 812600 -1323.2126 -1323.2126 -0.0006996074 0.0032632499 -0.00068120599 -0.0046808661 -1323.2126 0 812621 -1323.2126 -1323.2126 9.3951272e-05 -4.8775385e-05 6.6840714e-05 0.00026378849 -1323.2126 0 Loop time of 1.06175 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.19563578 -1323.21256474 -1323.21256474 Force two-norm initial, final = 6.7699 3.25039e-07 Force max component initial, final = 5.10832 2.66999e-07 Final line search alpha, max atom move = 1 2.66999e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79489 | 0.79489 | 0.79489 | 0.0 | 74.87 Neigh | 0.12799 | 0.12799 | 0.12799 | 0.0 | 12.05 Comm | 0.040402 | 0.040402 | 0.040402 | 0.0 | 3.81 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.07 Other | | 0.09758 | | | 9.19 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: 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 = 132 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812621 -1323.3955 -1323.3955 -871.28707 3051.7105 -3193.5293 -2472.0423 -1323.3955 0 812700 -1323.4001 -1323.4001 -9.4507488 16.200526 -45.742258 1.1894863 -1323.4001 0 812800 -1323.4002 -1323.4002 -5.8174478 -5.6384367 -8.5507654 -3.2631412 -1323.4002 0 812900 -1323.4002 -1323.4002 -1.7666328 -1.7555651 -2.3719039 -1.1724294 -1323.4002 0 813000 -1323.4002 -1323.4002 -0.39298829 -4.3264995 -0.3956672 3.5432018 -1323.4002 0 813100 -1323.4002 -1323.4002 -0.29179141 -0.20617731 -0.34530526 -0.32389166 -1323.4002 0 813200 -1323.4002 -1323.4002 -0.13838801 -0.10669624 0.041823082 -0.35029088 -1323.4002 0 813256 -1323.4002 -1323.4002 -0.22039977 -0.25572143 -0.036880196 -0.36859767 -1323.4002 0 Loop time of 0.957825 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 = -1323.39552461 -1323.40015756 -1323.40015756 Force two-norm initial, final = 5.18299 0.000510173 Force max component initial, final = 3.2316 0.000373005 Final line search alpha, max atom move = 1 0.000373005 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72849 | 0.72849 | 0.72849 | 0.0 | 76.06 Neigh | 0.10466 | 0.10466 | 0.10466 | 0.0 | 10.93 Comm | 0.036661 | 0.036661 | 0.036661 | 0.0 | 3.83 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.08 Other | | 0.08716 | | | 9.10 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: 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 = 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 : 813256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813256 -1323.2714 -1323.2714 651.46643 3301.3738 -2989.9022 1642.9276 -1323.2714 0 813300 -1323.2737 -1323.2737 33.189467 54.688753 12.380805 32.498843 -1323.2737 0 813400 -1323.2737 -1323.2737 -19.998379 -14.403089 -23.164004 -22.428044 -1323.2737 0 813500 -1323.2737 -1323.2737 4.5229446 1.0568225 6.8057506 5.7062607 -1323.2737 0 813600 -1323.2737 -1323.2737 -0.15896485 -0.13322363 0.033699668 -0.37737057 -1323.2737 0 813700 -1323.2737 -1323.2737 -0.082100566 -0.083218547 -0.093549432 -0.069533718 -1323.2737 0 813782 -1323.2737 -1323.2737 0.00044369752 0.0017292922 -0.0066442683 0.0062460687 -1323.2737 0 Loop time of 0.894975 on 1 procs for 526 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.27139293 -1323.27372453 -1323.27372453 Force two-norm initial, final = 4.83237 1.38819e-05 Force max component initial, final = 3.34044 6.72486e-06 Final line search alpha, max atom move = 1 6.72486e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.679 | 0.679 | 0.679 | 0.0 | 75.87 Neigh | 0.10203 | 0.10203 | 0.10203 | 0.0 | 11.40 Comm | 0.033079 | 0.033079 | 0.033079 | 0.0 | 3.70 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.06 Other | | 0.08018 | | | 8.96 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: 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 : 813782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813782 -1322.759 -1322.759 2498.8825 3224.5782 -2522.8008 6794.8702 -1322.759 0 813800 -1322.7822 -1322.7822 128.72143 -225.43424 369.02717 242.57135 -1322.7822 0 813900 -1322.786 -1322.786 -2.3358248 58.317213 52.686177 -118.01086 -1322.786 0 814000 -1322.7861 -1322.7861 3.4537428 5.281372 1.5446462 3.5352101 -1322.7861 0 814100 -1322.7861 -1322.7861 1.8695627 0.4121238 -0.51168729 5.7082516 -1322.7861 0 814200 -1322.7861 -1322.7861 0.43239909 -0.39723946 0.092813443 1.6016233 -1322.7861 0 814300 -1322.7861 -1322.7861 0.48179819 0.39840878 0.31996876 0.72701701 -1322.7861 0 814400 -1322.7861 -1322.7861 -0.058577869 -0.054587892 0.048647323 -0.16979304 -1322.7861 0 814492 -1322.7861 -1322.7861 -0.049730894 -0.040799897 -0.049584731 -0.058808053 -1322.7861 0 Loop time of 1.21908 on 1 procs for 710 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 = -1322.75896055 -1322.78607499 -1322.78607499 Force two-norm initial, final = 8.31706 8.88711e-05 Force max component initial, final = 6.8757 5.95035e-05 Final line search alpha, max atom move = 1 5.95035e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84704 | 0.84704 | 0.84704 | 0.0 | 69.48 Neigh | 0.22529 | 0.22529 | 0.22529 | 0.0 | 18.48 Comm | 0.046304 | 0.046304 | 0.046304 | 0.0 | 3.80 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.06 Other | | 0.09948 | | | 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: 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 = 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 : 814492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814492 -1321.9098 -1321.9098 4257.9318 2820.5773 -1865.6836 11818.902 -1321.9098 0 814500 -1321.9619 -1321.9619 -2142.0899 -3428.2191 -1103.4966 -1894.5538 -1321.9619 0 814600 -1321.9854 -1321.9854 -416.83364 -836.08484 -336.14193 -78.274139 -1321.9854 0 814700 -1321.9857 -1321.9857 -40.3871 -96.13471 8.8009284 -33.827519 -1321.9857 0 814800 -1321.9857 -1321.9857 37.775001 -1.0992966 69.124762 45.299538 -1321.9857 0 814900 -1321.9857 -1321.9857 0.24997599 0.4136418 -5.089498 5.4257842 -1321.9857 0 815000 -1321.9857 -1321.9857 0.19896187 -0.034950646 0.027746438 0.60408981 -1321.9857 0 815100 -1321.9857 -1321.9857 0.017637306 0.040446044 -0.0073432709 0.019809146 -1321.9857 0 815200 -1321.9857 -1321.9857 0.00013870375 -0.0096659542 0.006007826 0.0040742395 -1321.9857 0 815300 -1321.9857 -1321.9857 -8.0519948e-07 -6.5799146e-07 -4.9771946e-07 -1.2598875e-06 -1321.9857 0 815331 -1321.9857 -1321.9857 1.4588613e-06 -1.2092134e-07 4.0409064e-06 4.5659874e-07 -1321.9857 0 Loop time of 1.28662 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 = -1321.9098269 -1321.98572676 -1321.98572676 Force two-norm initial, final = 12.9974 4.17214e-09 Force max component initial, final = 11.9623 4.09206e-09 Final line search alpha, max atom move = 1 4.09206e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95857 | 0.95857 | 0.95857 | 0.0 | 74.50 Neigh | 0.16601 | 0.16601 | 0.16601 | 0.0 | 12.90 Comm | 0.048666 | 0.048666 | 0.048666 | 0.0 | 3.78 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.07 Other | | 0.1123 | | | 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: 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 = 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 : 815331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815331 -1320.8644 -1320.8644 5482.241 2095.3771 -1227.9332 15579.279 -1320.8644 0 815400 -1320.9857 -1320.9857 27.343099 -326.90975 348.19441 60.744631 -1320.9857 0 815500 -1320.9879 -1320.9879 -12.791005 -10.472352 -36.006626 8.1059634 -1320.9879 0 815600 -1320.9879 -1320.9879 -21.969036 -8.8872007 -38.915237 -18.104669 -1320.9879 0 815700 -1320.9879 -1320.9879 -0.84913464 1.0201958 1.0950461 -4.6626458 -1320.9879 0 815800 -1320.9879 -1320.9879 -0.13265731 -0.20882116 -0.15960464 -0.029546131 -1320.9879 0 815900 -1320.9879 -1320.9879 -0.00077328971 -0.00029263935 -0.00072020033 -0.0013070294 -1320.9879 0 816000 -1320.9879 -1320.9879 -2.287856e-05 -2.5958707e-05 -1.0009759e-05 -3.2667214e-05 -1320.9879 0 816100 -1320.9879 -1320.9879 -6.9613711e-08 -6.521179e-07 -4.7537195e-07 9.1864872e-07 -1320.9879 0 816118 -1320.9879 -1320.9879 -5.828643e-07 -4.9216223e-07 -5.315471e-07 -7.2488356e-07 -1320.9879 0 Loop time of 1.27696 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 = -1320.86435602 -1320.98790438 -1320.98790438 Force two-norm initial, final = 16.693 1.04834e-09 Force max component initial, final = 15.7747 7.33894e-10 Final line search alpha, max atom move = 1 7.33894e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92238 | 0.92238 | 0.92238 | 0.0 | 72.23 Neigh | 0.19299 | 0.19299 | 0.19299 | 0.0 | 15.11 Comm | 0.049299 | 0.049299 | 0.049299 | 0.0 | 3.86 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.07 Other | | 0.1112 | | | 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: 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 = 201 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 : 816118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816118 -1319.768 -1319.768 5995.1012 1285.0883 -718.73558 17418.951 -1319.768 0 816200 -1319.9144 -1319.9144 -88.834934 -532.63135 693.1872 -427.06066 -1319.9144 0 816300 -1319.9164 -1319.9164 24.419073 61.965391 41.653711 -30.361882 -1319.9164 0 816400 -1319.9164 -1319.9164 -6.2250032 -13.632228 -2.6733047 -2.3694764 -1319.9164 0 816500 -1319.9164 -1319.9164 1.3574914 16.385504 3.9258415 -16.238871 -1319.9164 0 816600 -1319.9164 -1319.9164 -0.57726939 2.5870536 1.5451211 -5.8639829 -1319.9164 0 816700 -1319.9164 -1319.9164 0.58554504 0.9195079 0.18705637 0.65007087 -1319.9164 0 816800 -1319.9164 -1319.9164 -0.020254812 -0.17629366 -0.10705902 0.22258824 -1319.9164 0 816900 -1319.9164 -1319.9164 0.0055541542 0.010623541 0.039409971 -0.03337105 -1319.9164 0 816911 -1319.9164 -1319.9164 0.0066379013 -0.030488341 0.066648792 -0.016246747 -1319.9164 0 Loop time of 1.28549 on 1 procs for 793 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.76800002 -1319.91638719 -1319.91638719 Force two-norm initial, final = 18.5103 7.98481e-05 Force max component initial, final = 17.6467 6.75589e-05 Final line search alpha, max atom move = 1 6.75589e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92336 | 0.92336 | 0.92336 | 0.0 | 71.83 Neigh | 0.20037 | 0.20037 | 0.20037 | 0.0 | 15.59 Comm | 0.050117 | 0.050117 | 0.050117 | 0.0 | 3.90 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.07 Other | | 0.1106 | | | 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: 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 = 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 : 816911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816911 -1318.7151 -1318.7151 5951.2393 511.04773 -359.31534 17701.986 -1318.7151 0 817000 -1318.8636 -1318.8636 643.17846 703.72356 547.57068 678.24115 -1318.8636 0 817100 -1318.8644 -1318.8644 41.670396 49.069385 16.669733 59.27207 -1318.8644 0 817200 -1318.8644 -1318.8644 2.0707596 18.266037 0.84980055 -12.903559 -1318.8644 0 817300 -1318.8644 -1318.8644 -5.0941273 -46.310671 -14.042186 45.070475 -1318.8644 0 817400 -1318.8644 -1318.8644 -0.38237764 -0.4843779 -0.21458353 -0.44817149 -1318.8644 0 817500 -1318.8644 -1318.8644 -0.10028032 -0.089925367 -0.25242736 0.041511762 -1318.8644 0 817600 -1318.8644 -1318.8644 0.16261724 0.54758619 -0.22793805 0.16820358 -1318.8644 0 817700 -1318.8644 -1318.8644 0.31335166 0.16464869 0.2847718 0.49063448 -1318.8644 0 817800 -1318.8644 -1318.8644 0.0018015998 0.0016444213 -0.00069195809 0.0044523362 -1318.8644 0 817900 -1318.8644 -1318.8644 6.4777264e-05 2.2264651e-05 0.00012560236 4.6464778e-05 -1318.8644 0 817945 -1318.8644 -1318.8644 -6.0126885e-06 1.8288359e-05 6.5015901e-05 -0.00010134233 -1318.8644 0 Loop time of 1.66335 on 1 procs for 1034 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.71507268 -1318.86440322 -1318.86440322 Force two-norm initial, final = 18.7452 1.25256e-07 Force max component initial, final = 17.944 1.02721e-07 Final line search alpha, max atom move = 1 1.02721e-07 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2087 | 1.2087 | 1.2087 | 0.0 | 72.67 Neigh | 0.24072 | 0.24072 | 0.24072 | 0.0 | 14.47 Comm | 0.065336 | 0.065336 | 0.065336 | 0.0 | 3.93 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.07 Other | | 0.1473 | | | 8.85 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 = 249 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 : 817945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817945 -1317.756 -1317.756 5573.9852 5.2234866 -134.53821 16851.27 -1317.756 0 818000 -1317.8856 -1317.8856 -15.073055 -371.61816 408.60707 -82.208071 -1317.8856 0 818100 -1317.8894 -1317.8894 5.920824 -5.2484838 6.7321227 16.278833 -1317.8894 0 818200 -1317.8895 -1317.8895 -30.298978 -56.522037 -87.702403 53.327507 -1317.8895 0 818300 -1317.8895 -1317.8895 9.2974143 -18.203775 -35.933852 82.02987 -1317.8895 0 818400 -1317.8895 -1317.8895 -0.19029898 -0.085019938 -0.37458786 -0.11128912 -1317.8895 0 818451 -1317.8895 -1317.8895 0.23561508 0.045656215 0.39230212 0.2688869 -1317.8895 0 Loop time of 0.900049 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 = -1317.75597893 -1317.88947038 -1317.88947038 Force two-norm initial, final = 17.8225 0.000733275 Force max component initial, final = 17.0923 0.000398126 Final line search alpha, max atom move = 1 0.000398126 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58713 | 0.58713 | 0.58713 | 0.0 | 65.23 Neigh | 0.20419 | 0.20419 | 0.20419 | 0.0 | 22.69 Comm | 0.036838 | 0.036838 | 0.036838 | 0.0 | 4.09 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.06 Other | | 0.07125 | | | 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: 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 = 213 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 : 818451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818451 -1316.9078 -1316.9078 5012.4481 -349.26735 -20.27851 15406.89 -1316.9078 0 818500 -1317.0152 -1317.0152 -108.78631 -164.08425 -159.24383 -3.0308577 -1317.0152 0 818600 -1317.0186 -1317.0186 -80.234755 -118.36654 -56.029618 -66.308109 -1317.0186 0 818700 -1317.0187 -1317.0187 0.86558165 -0.5064128 1.5933885 1.5097692 -1317.0187 0 818800 -1317.0187 -1317.0187 5.6093951 7.8647098 19.432866 -10.469391 -1317.0187 0 818900 -1317.0187 -1317.0187 -0.73809268 -1.09476 -1.8696338 0.7501158 -1317.0187 0 819000 -1317.0187 -1317.0187 0.18162628 0.15273557 0.56073837 -0.16859509 -1317.0187 0 819100 -1317.0187 -1317.0187 0.085394878 -0.1605435 0.21631678 0.20041135 -1317.0187 0 819112 -1317.0187 -1317.0187 0.11058079 -0.18894809 0.39480976 0.1258807 -1317.0187 0 Loop time of 1.20394 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 = -1316.90781084 -1317.01866657 -1317.01866657 Force two-norm initial, final = 16.2849 0.000489879 Force max component initial, final = 15.6366 0.000400898 Final line search alpha, max atom move = 1 0.000400898 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82149 | 0.82149 | 0.82149 | 0.0 | 68.23 Neigh | 0.23086 | 0.23086 | 0.23086 | 0.0 | 19.18 Comm | 0.047836 | 0.047836 | 0.047836 | 0.0 | 3.97 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.06 Other | | 0.1029 | | | 8.54 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 = 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 : 819112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819112 -1316.9185 -1316.9185 540.53775 163.13734 -179.10477 1637.5807 -1316.9185 0 819200 -1316.9198 -1316.9198 33.025829 8.7014086 169.79192 -79.415846 -1316.9198 0 819300 -1316.9199 -1316.9199 -0.18897527 7.6268823 -8.6030245 0.40921632 -1316.9199 0 819400 -1316.9199 -1316.9199 -0.34907719 -0.47935247 -1.064352 0.4964729 -1316.9199 0 819500 -1316.9199 -1316.9199 -0.19215502 -0.42017772 -0.010697056 -0.14559029 -1316.9199 0 819600 -1316.9199 -1316.9199 -0.00048082984 -0.00030813037 -0.0019319451 0.00079758599 -1316.9199 0 819700 -1316.9199 -1316.9199 -8.1904032e-07 -3.9908394e-06 9.1047432e-06 -7.5710247e-06 -1316.9199 0 819800 -1316.9199 -1316.9199 2.657555e-07 -1.4896179e-07 4.505529e-07 4.9567539e-07 -1316.9199 0 819808 -1316.9199 -1316.9199 -1.3664584e-08 -8.3879696e-08 4.4957726e-08 -2.0717801e-09 -1316.9199 0 Loop time of 1.01321 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.91847296 -1316.91987435 -1316.91987435 Force two-norm initial, final = 1.7463 1.83294e-10 Force max component initial, final = 1.66294 8.51838e-11 Final line search alpha, max atom move = 1 8.51838e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78502 | 0.78502 | 0.78502 | 0.0 | 77.48 Neigh | 0.098124 | 0.098124 | 0.098124 | 0.0 | 9.68 Comm | 0.038179 | 0.038179 | 0.038179 | 0.0 | 3.77 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.07 Other | | 0.09101 | | | 8.98 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: 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 = 105 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819808 -1316.0789 -1316.0789 4394.4387 -495.01206 8.0169346 13670.311 -1316.0789 0 819900 -1316.165 -1316.165 -99.075169 -185.7344 251.94519 -363.4363 -1316.165 0 820000 -1316.1657 -1316.1657 62.150186 -84.198029 110.89432 159.75427 -1316.1657 0 820100 -1316.1657 -1316.1657 -22.78286 -16.328694 -9.1542735 -42.865612 -1316.1657 0 820200 -1316.1657 -1316.1657 2.8782562 9.0247882 3.1582671 -3.5482868 -1316.1657 0 820300 -1316.1657 -1316.1657 -0.024776129 0.32470292 -1.0736953 0.67466394 -1316.1657 0 820400 -1316.1657 -1316.1657 -0.42919327 -0.14929822 -0.35653482 -0.78174677 -1316.1657 0 820500 -1316.1657 -1316.1657 -2.7569082 -3.3221187 -1.6074938 -3.341112 -1316.1657 0 820600 -1316.1657 -1316.1657 0.0130013 0.0075267466 0.018273325 0.013203828 -1316.1657 0 820700 -1316.1657 -1316.1657 -0.0072315567 0.13719828 -0.070811827 -0.088081127 -1316.1657 0 820720 -1316.1657 -1316.1657 0.0090880735 0.0069207839 0.01280739 0.0075360471 -1316.1657 0 Loop time of 1.49386 on 1 procs for 912 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.0788675 -1316.16574721 -1316.16574721 Force two-norm initial, final = 14.4428 1.85745e-05 Force max component initial, final = 13.8829 1.30125e-05 Final line search alpha, max atom move = 1 1.30125e-05 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0605 | 1.0605 | 1.0605 | 0.0 | 70.99 Neigh | 0.24728 | 0.24728 | 0.24728 | 0.0 | 16.55 Comm | 0.058624 | 0.058624 | 0.058624 | 0.0 | 3.92 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.06 Other | | 0.1264 | | | 8.46 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: 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 = 261 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 : 820720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820720 -1315.4646 -1315.4646 3674.4268 -645.06658 21.655857 11646.691 -1315.4646 0 820800 -1315.5275 -1315.5275 -59.869574 -82.980171 41.925776 -138.55433 -1315.5275 0 820900 -1315.5284 -1315.5284 -4.2619274 -19.811787 -7.0516834 14.077688 -1315.5284 0 821000 -1315.5284 -1315.5284 -37.902222 -45.287518 -48.892895 -19.526253 -1315.5284 0 821100 -1315.5284 -1315.5284 0.0073325934 -7.2536278 4.716356 2.5592696 -1315.5284 0 821200 -1315.5284 -1315.5284 -0.032143616 0.13541719 -0.1219555 -0.10989254 -1315.5284 0 821300 -1315.5284 -1315.5284 -0.023928372 -0.10525712 0.025973605 0.0074983987 -1315.5284 0 821400 -1315.5284 -1315.5284 -0.00042628571 0.0002718355 -0.0019506007 0.00039990804 -1315.5284 0 821500 -1315.5284 -1315.5284 -5.474692e-06 -1.0752456e-05 -4.9371651e-07 -5.1779032e-06 -1315.5284 0 821600 -1315.5284 -1315.5284 -4.9699768e-07 -5.4700783e-07 -8.1275387e-07 -1.3123134e-07 -1315.5284 0 821690 -1315.5284 -1315.5284 -1.1393516e-07 -1.3495276e-07 -1.0563072e-07 -1.0122201e-07 -1315.5284 0 Loop time of 1.49881 on 1 procs for 970 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.46458401 -1315.52839705 -1315.52839705 Force two-norm initial, final = 12.3121 2.13723e-10 Force max component initial, final = 11.8339 1.37191e-10 Final line search alpha, max atom move = 1 1.37191e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 74.61 Neigh | 0.19211 | 0.19211 | 0.19211 | 0.0 | 12.82 Comm | 0.056505 | 0.056505 | 0.056505 | 0.0 | 3.77 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.07 Other | | 0.1307 | | | 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: 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 = 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 : 821690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821690 -1314.9585 -1314.9585 3008.8727 -683.05183 50.658787 9659.0112 -1314.9585 0 821700 -1314.9939 -1314.9939 1013.6937 2262.0737 -978.25101 1757.2584 -1314.9939 0 821800 -1315.0028 -1315.0028 135.24139 211.21235 -28.027144 222.53896 -1315.0028 0 821900 -1315.0029 -1315.0029 -17.297201 -18.674981 -18.515253 -14.70137 -1315.0029 0 822000 -1315.0029 -1315.0029 -1.0476274 -1.160538 -0.74438127 -1.2379628 -1315.0029 0 822100 -1315.0029 -1315.0029 0.43065891 0.17486721 -0.36399172 1.4811012 -1315.0029 0 822200 -1315.0029 -1315.0029 0.0052976346 -0.080000144 0.014792641 0.081100407 -1315.0029 0 822300 -1315.0029 -1315.0029 0.01384722 0.064033904 0.041279878 -0.06377212 -1315.0029 0 822385 -1315.0029 -1315.0029 -0.0061742567 -0.1085661 0.02656361 0.063479719 -1315.0029 0 Loop time of 1.15813 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 = -1314.95849158 -1315.00290191 -1315.00290191 Force two-norm initial, final = 10.2172 0.000139589 Force max component initial, final = 9.81869 0.000110407 Final line search alpha, max atom move = 1 0.000110407 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83513 | 0.83513 | 0.83513 | 0.0 | 72.11 Neigh | 0.17739 | 0.17739 | 0.17739 | 0.0 | 15.32 Comm | 0.044322 | 0.044322 | 0.044322 | 0.0 | 3.83 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.07 Other | | 0.1004 | | | 8.67 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: 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 = 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 : 822385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822385 -1314.5549 -1314.5549 2396.0612 -609.13797 65.253479 7732.0681 -1314.5549 0 822400 -1314.5792 -1314.5792 -123.68813 2743.984 -1795.9067 -1319.1417 -1314.5792 0 822500 -1314.5835 -1314.5835 -117.22823 -6.663822 -273.08222 -71.938643 -1314.5835 0 822600 -1314.5837 -1314.5837 3.6955063 5.3409373 5.3566442 0.3889373 -1314.5837 0 822700 -1314.5837 -1314.5837 3.4189258 8.9497084 -1.6577843 2.9648535 -1314.5837 0 822800 -1314.5837 -1314.5837 -0.2855753 0.10636042 -0.24201455 -0.72107176 -1314.5837 0 822891 -1314.5837 -1314.5837 -0.019262123 -0.19691386 -0.04129335 0.18042084 -1314.5837 0 Loop time of 0.862058 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.55490675 -1314.58373379 -1314.58373379 Force two-norm initial, final = 8.18145 0.000306549 Force max component initial, final = 7.86288 0.000200314 Final line search alpha, max atom move = 1 0.000200314 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59739 | 0.59739 | 0.59739 | 0.0 | 69.30 Neigh | 0.15951 | 0.15951 | 0.15951 | 0.0 | 18.50 Comm | 0.033668 | 0.033668 | 0.033668 | 0.0 | 3.91 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.06 Other | | 0.07086 | | | 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: 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 = 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 : 822891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822891 -1314.2484 -1314.2484 1795.9667 -486.74536 6.7277057 5867.9178 -1314.2484 0 822900 -1314.2612 -1314.2612 -2021.0541 -970.64224 -4950.6256 -141.8944 -1314.2612 0 823000 -1314.2653 -1314.2653 -11.088907 -12.641817 2.2809578 -22.905861 -1314.2653 0 823100 -1314.2653 -1314.2653 -2.217264 -17.63054 6.776123 4.2026247 -1314.2653 0 823200 -1314.2653 -1314.2653 -2.4098806 -4.7393359 -1.7713551 -0.71895097 -1314.2653 0 823300 -1314.2653 -1314.2653 -0.064794872 0.27933435 0.41569497 -0.88941394 -1314.2653 0 823396 -1314.2653 -1314.2653 -0.0098365457 -0.044043655 0.037611355 -0.023077337 -1314.2653 0 Loop time of 0.835097 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 = -1314.24842309 -1314.26529851 -1314.26529851 Force two-norm initial, final = 6.2095 7.2122e-05 Force max component initial, final = 5.96905 4.48145e-05 Final line search alpha, max atom move = 1 4.48145e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60329 | 0.60329 | 0.60329 | 0.0 | 72.24 Neigh | 0.12689 | 0.12689 | 0.12689 | 0.0 | 15.19 Comm | 0.032174 | 0.032174 | 0.032174 | 0.0 | 3.85 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.06 Other | | 0.07214 | | | 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: 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 = 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 : 823396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823396 -1314.0347 -1314.0347 1216.2958 -400.7915 19.497494 4030.1815 -1314.0347 0 823400 -1314.0372 -1314.0372 -3720.7155 -5449.1422 -5651.5083 -61.496 -1314.0372 0 823500 -1314.0429 -1314.0429 79.856027 148.04127 11.569804 79.957001 -1314.0429 0 823600 -1314.0429 -1314.0429 8.435594 10.432803 -1.2448444 16.118823 -1314.0429 0 823700 -1314.0429 -1314.0429 0.75408466 8.0016173 -1.6797765 -4.0595868 -1314.0429 0 823800 -1314.0429 -1314.0429 -0.48116039 -0.64821278 -0.25006913 -0.54519926 -1314.0429 0 823900 -1314.0429 -1314.0429 -0.1253707 -0.10817743 -0.17805933 -0.089875353 -1314.0429 0 824000 -1314.0429 -1314.0429 -0.054311769 -0.034767955 -0.049918769 -0.078248582 -1314.0429 0 824100 -1314.0429 -1314.0429 -0.0039211218 -0.02801283 -0.26003108 0.27628055 -1314.0429 0 824174 -1314.0429 -1314.0429 0.056010776 0.01774549 0.10947233 0.040814508 -1314.0429 0 Loop time of 1.62188 on 1 procs for 778 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.03473281 -1314.04293352 -1314.04293352 Force two-norm initial, final = 4.27342 0.000120401 Force max component initial, final = 4.10064 0.000111403 Final line search alpha, max atom move = 1 0.000111403 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3152 | 1.3152 | 1.3152 | 0.0 | 81.09 Neigh | 0.12009 | 0.12009 | 0.12009 | 0.0 | 7.40 Comm | 0.069962 | 0.069962 | 0.069962 | 0.0 | 4.31 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.05 Other | | 0.1155 | | | 7.12 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: 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 = 125 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 : 824174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824174 -1313.9108 -1313.9108 683.95487 -235.69224 -19.497602 2307.0544 -1313.9108 0 824200 -1313.9133 -1313.9133 112.39312 100.73413 129.61945 106.82578 -1313.9133 0 824300 -1313.9136 -1313.9136 -129.68226 -165.41353 -108.25765 -115.37561 -1313.9136 0 824400 -1313.9136 -1313.9136 -9.7689602 -16.111415 -5.068414 -8.1270518 -1313.9136 0 824500 -1313.9136 -1313.9136 0.10170739 -0.3173204 0.17801828 0.44442429 -1313.9136 0 824600 -1313.9136 -1313.9136 -0.013074861 -0.018856991 0.0048530939 -0.025220686 -1313.9136 0 824700 -1313.9136 -1313.9136 -0.047451623 -0.089815426 -0.0068850282 -0.045654413 -1313.9136 0 824800 -1313.9136 -1313.9136 -0.0072136292 -0.0063784756 -0.0081779313 -0.0070844808 -1313.9136 0 824810 -1313.9136 -1313.9136 -0.033652666 -0.016499055 -0.022554791 -0.061904153 -1313.9136 0 Loop time of 1.86601 on 1 procs for 636 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.9108392 -1313.91360709 -1313.91360709 Force two-norm initial, final = 2.44835 7.04126e-05 Force max component initial, final = 2.34778 6.2997e-05 Final line search alpha, max atom move = 1 6.2997e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3881 | 1.3881 | 1.3881 | 0.0 | 74.39 Neigh | 0.27048 | 0.27048 | 0.27048 | 0.0 | 14.50 Comm | 0.060502 | 0.060502 | 0.060502 | 0.0 | 3.24 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.05 Other | | 0.1459 | | | 7.82 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: 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 = 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 : 824810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824810 -1313.875 -1313.875 256.53966 28.251026 9.5470957 731.82085 -1313.875 0 824900 -1313.8753 -1313.8753 17.349186 5.3541339 25.35009 21.343334 -1313.8753 0 825000 -1313.8753 -1313.8753 -0.88898958 -0.027248665 -1.616034 -1.0236861 -1313.8753 0 825100 -1313.8753 -1313.8753 0.33550865 0.090230521 0.82114022 0.095155219 -1313.8753 0 825200 -1313.8753 -1313.8753 -0.057432813 -0.061145907 0.29016082 -0.40131335 -1313.8753 0 825217 -1313.8753 -1313.8753 0.054576134 0.066168261 0.19110372 -0.093543582 -1313.8753 0 Loop time of 1.38341 on 1 procs for 407 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.87499506 -1313.87526009 -1313.87526009 Force two-norm initial, final = 0.770714 0.000299907 Force max component initial, final = 0.744811 0.000194502 Final line search alpha, max atom move = 1 0.000194502 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0349 | 1.0349 | 1.0349 | 0.0 | 74.81 Neigh | 0.11631 | 0.11631 | 0.11631 | 0.0 | 8.41 Comm | 0.081996 | 0.081996 | 0.081996 | 0.0 | 5.93 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.04 Other | | 0.1495 | | | 10.81 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: 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 = 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 : 825217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825217 -1313.9259 -1313.9259 -269.47457 89.191148 0.030052447 -897.64492 -1313.9259 0 825300 -1313.9264 -1313.9264 5.2381412 12.406265 6.1255351 -2.8173768 -1313.9264 0 825400 -1313.9264 -1313.9264 1.2467594 1.1633588 -1.2206104 3.7975297 -1313.9264 0 825500 -1313.9264 -1313.9264 -1.4332304 1.5337475 -0.11394671 -5.7194919 -1313.9264 0 825600 -1313.9264 -1313.9264 0.15303172 0.097338881 0.1376717 0.22408457 -1313.9264 0 825700 -1313.9264 -1313.9264 -6.7309872e-05 0.00070209047 -0.00080466855 -9.9351543e-05 -1313.9264 0 825800 -1313.9264 -1313.9264 3.1616618e-05 4.1963308e-05 -3.482347e-05 8.7710014e-05 -1313.9264 0 Loop time of 1.81071 on 1 procs for 583 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.92593536 -1313.92637024 -1313.92637024 Force two-norm initial, final = 0.951922 1.21622e-07 Force max component initial, final = 0.913611 8.92699e-08 Final line search alpha, max atom move = 1 8.92699e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3439 | 1.3439 | 1.3439 | 0.0 | 74.22 Neigh | 0.12881 | 0.12881 | 0.12881 | 0.0 | 7.11 Comm | 0.084173 | 0.084173 | 0.084173 | 0.0 | 4.65 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.04 Other | | 0.2529 | | | 13.97 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: 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 = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825800 -1314.0648 -1314.0648 -733.59879 240.09362 2.6566143 -2443.5466 -1314.0648 0 825900 -1314.068 -1314.068 28.941718 196.6953 -287.93076 178.06061 -1314.068 0 826000 -1314.068 -1314.068 -1.79612 -6.7377457 1.8279283 -0.47854271 -1314.068 0 826100 -1314.068 -1314.068 0.38032491 0.27855026 -0.21081469 1.0732392 -1314.068 0 826200 -1314.068 -1314.068 0.016852167 0.018338684 0.048539649 -0.016321833 -1314.068 0 826224 -1314.068 -1314.068 0.051742788 -0.1973453 0.21036228 0.14221138 -1314.068 0 Loop time of 0.820483 on 1 procs for 424 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.06476643 -1314.06802206 -1314.06802206 Force two-norm initial, final = 2.59102 0.000329316 Force max component initial, final = 2.48691 0.000214074 Final line search alpha, max atom move = 1 0.000214074 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59539 | 0.59539 | 0.59539 | 0.0 | 72.57 Neigh | 0.10753 | 0.10753 | 0.10753 | 0.0 | 13.11 Comm | 0.028555 | 0.028555 | 0.028555 | 0.0 | 3.48 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.06 Other | | 0.08842 | | | 10.78 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: 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 = 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 : 826224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826224 -1314.294 -1314.294 -1277.1389 288.79101 -78.98092 -4041.2267 -1314.294 0 826300 -1314.3027 -1314.3027 -13.946885 0.64387178 -42.929368 0.44484284 -1314.3027 0 826400 -1314.3029 -1314.3029 -59.454605 -37.816721 -66.687323 -73.859771 -1314.3029 0 826500 -1314.3029 -1314.3029 -2.6939628 -7.8459927 -1.5873473 1.3514515 -1314.3029 0 826600 -1314.3029 -1314.3029 -0.510936 -0.074919216 -0.21860177 -1.239287 -1314.3029 0 826700 -1314.3029 -1314.3029 -0.0083257731 -0.01111535 0.0021352906 -0.01599726 -1314.3029 0 826755 -1314.3029 -1314.3029 4.0108474e-05 0.00013694142 6.2745819e-05 -7.9361815e-05 -1314.3029 0 Loop time of 1.08428 on 1 procs for 531 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.29397347 -1314.30287785 -1314.30287785 Force two-norm initial, final = 4.27262 2.63736e-07 Force max component initial, final = 4.1125 1.39329e-07 Final line search alpha, max atom move = 1 1.39329e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77552 | 0.77552 | 0.77552 | 0.0 | 71.52 Neigh | 0.15369 | 0.15369 | 0.15369 | 0.0 | 14.17 Comm | 0.052719 | 0.052719 | 0.052719 | 0.0 | 4.86 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.06 Other | | 0.1016 | | | 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: 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 : 826755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826755 -1314.6171 -1314.6171 -1683.3879 465.63577 -13.6594 -5502.1401 -1314.6171 0 826800 -1314.633 -1314.633 69.883091 233.28569 163.44699 -187.0834 -1314.633 0 826900 -1314.6341 -1314.6341 -2.3648767 -7.691339 4.1674705 -3.5707617 -1314.6341 0 827000 -1314.6341 -1314.6341 -2.8221995 -1.4826877 -3.4115091 -3.5724017 -1314.6341 0 827100 -1314.6341 -1314.6341 -2.0638836 2.1707863 -4.3615035 -4.0009334 -1314.6341 0 827200 -1314.6341 -1314.6341 -3.3305937 -1.5171379 -2.7028782 -5.7717649 -1314.6341 0 827300 -1314.6341 -1314.6341 -0.34760438 -0.697776 -0.36760987 0.022572734 -1314.6341 0 827400 -1314.6341 -1314.6341 -0.080257938 0.08460597 -0.082618007 -0.24276178 -1314.6341 0 827500 -1314.6341 -1314.6341 -0.0016596059 -0.020419474 0.0095482868 0.0058923693 -1314.6341 0 827532 -1314.6341 -1314.6341 -0.0089652875 0.024625743 -0.016296586 -0.035225019 -1314.6341 0 Loop time of 1.39412 on 1 procs for 777 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 = -1314.61705759 -1314.63409699 -1314.63409699 Force two-norm initial, final = 5.82603 5.46387e-05 Force max component initial, final = 5.59814 3.58394e-05 Final line search alpha, max atom move = 1 3.58394e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 75.70 Neigh | 0.17044 | 0.17044 | 0.17044 | 0.0 | 12.23 Comm | 0.04959 | 0.04959 | 0.04959 | 0.0 | 3.56 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.06 Other | | 0.1177 | | | 8.44 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: 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 = 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 : 827532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827532 -1315.0386 -1315.0386 -2186.6527 511.18187 -44.866235 -7026.2738 -1315.0386 0 827600 -1315.0662 -1315.0662 562.72523 170.14932 772.22158 745.8048 -1315.0662 0 827700 -1315.0669 -1315.0669 20.902169 -16.271516 50.720917 28.257106 -1315.0669 0 827800 -1315.0669 -1315.0669 -5.3024741 -19.232519 -0.79785639 4.1229536 -1315.0669 0 827900 -1315.0669 -1315.0669 -0.72809809 -1.1689343 -0.74263723 -0.27272276 -1315.0669 0 828000 -1315.0669 -1315.0669 -0.31537764 -0.38998295 -0.21870054 -0.33744944 -1315.0669 0 828100 -1315.0669 -1315.0669 0.025006685 0.02849366 0.032345045 0.01418135 -1315.0669 0 828200 -1315.0669 -1315.0669 0.00027663828 -5.3701557e-05 0.00023408167 0.00064953473 -1315.0669 0 828300 -1315.0669 -1315.0669 -4.8150051e-07 -3.490395e-07 -7.0224425e-07 -3.9321779e-07 -1315.0669 0 828400 -1315.0669 -1315.0669 -2.132565e-08 1.5254882e-08 -1.4588476e-08 -6.4643355e-08 -1315.0669 0 828419 -1315.0669 -1315.0669 -2.7133597e-08 -2.2406018e-08 -3.1383802e-08 -2.7610969e-08 -1315.0669 0 Loop time of 1.58159 on 1 procs for 887 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 = -1315.03863086 -1315.06693652 -1315.06693652 Force two-norm initial, final = 7.4325 5.1739e-11 Force max component initial, final = 7.14708 3.19142e-11 Final line search alpha, max atom move = 1 3.19142e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2206 | 1.2206 | 1.2206 | 0.0 | 77.17 Neigh | 0.16814 | 0.16814 | 0.16814 | 0.0 | 10.63 Comm | 0.056765 | 0.056765 | 0.056765 | 0.0 | 3.59 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.06 Other | | 0.1349 | | | 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: 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 = 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 : 828419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828419 -1315.5643 -1315.5643 -2683.1804 526.96096 -36.24633 -8540.2559 -1315.5643 0 828500 -1315.6061 -1315.6061 43.64217 -233.12353 133.61546 230.43458 -1315.6061 0 828600 -1315.6067 -1315.6067 8.2310155 2.8306028 12.841195 9.0212492 -1315.6067 0 828700 -1315.6067 -1315.6067 0.35468155 -0.90452954 1.1931632 0.77541101 -1315.6067 0 828800 -1315.6067 -1315.6067 0.19760081 3.3742602 -0.84628856 -1.9351692 -1315.6067 0 828900 -1315.6067 -1315.6067 -0.20139247 -0.080954624 -0.3234397 -0.19978308 -1315.6067 0 828935 -1315.6067 -1315.6067 0.0024089736 -0.011516599 0.0036567153 0.015086805 -1315.6067 0 Loop time of 1.43166 on 1 procs for 516 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.56433827 -1315.60669035 -1315.60669035 Force two-norm initial, final = 9.02722 2.85465e-05 Force max component initial, final = 8.68429 1.53412e-05 Final line search alpha, max atom move = 1 1.53412e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88993 | 0.88993 | 0.88993 | 0.0 | 62.16 Neigh | 0.36511 | 0.36511 | 0.36511 | 0.0 | 25.50 Comm | 0.078229 | 0.078229 | 0.078229 | 0.0 | 5.46 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.04 Other | | 0.09767 | | | 6.82 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: 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 = 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 : 828935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828935 -1316.1997 -1316.1997 -3165.4127 515.88957 -15.33601 -9996.7918 -1316.1997 0 829000 -1316.2557 -1316.2557 199.85326 504.48989 -96.839835 191.90972 -1316.2557 0 829100 -1316.2589 -1316.2589 -8.818697 -75.753097 17.325052 31.971954 -1316.2589 0 829200 -1316.2589 -1316.2589 4.8449975 24.966809 -3.1322303 -7.2995861 -1316.2589 0 829300 -1316.2589 -1316.2589 0.40025218 -0.21573747 2.1352841 -0.71879011 -1316.2589 0 829400 -1316.2589 -1316.2589 -0.87686299 1.1108712 -1.4615957 -2.2798645 -1316.2589 0 829500 -1316.2589 -1316.2589 0.0077181728 -0.77859615 0.39184414 0.40990653 -1316.2589 0 829580 -1316.2589 -1316.2589 -0.0043857263 -0.07067234 0.04446883 0.013046332 -1316.2589 0 Loop time of 1.39484 on 1 procs for 645 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.19971202 -1316.25893136 -1316.25893136 Force two-norm initial, final = 10.5631 0.000146032 Force max component initial, final = 10.1614 7.17994e-05 Final line search alpha, max atom move = 1 7.17994e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93474 | 0.93474 | 0.93474 | 0.0 | 67.01 Neigh | 0.27171 | 0.27171 | 0.27171 | 0.0 | 19.48 Comm | 0.059801 | 0.059801 | 0.059801 | 0.0 | 4.29 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.05 Other | | 0.1277 | | | 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: 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 = 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 : 829580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829580 -1316.9497 -1316.9497 -3641.8244 432.09138 6.3545746 -11363.919 -1316.9497 0 829600 -1317.0164 -1317.0164 2138.3841 3949.4533 843.65104 1622.048 -1317.0164 0 829700 -1317.0275 -1317.0275 -179.29002 -447.54297 -24.835135 -65.491963 -1317.0275 0 829800 -1317.0281 -1317.0281 -13.313771 -22.005002 -16.343707 -1.5926038 -1317.0281 0 829900 -1317.0281 -1317.0281 -2.6775084 3.5040224 -8.716039 -2.8205087 -1317.0281 0 830000 -1317.0281 -1317.0281 0.50507108 -0.3212921 1.3351554 0.5013499 -1317.0281 0 830066 -1317.0281 -1317.0281 -0.48145471 -0.42194131 0.12273213 -1.1451549 -1317.0281 0 Loop time of 1.92754 on 1 procs for 486 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.94965756 -1317.02806994 -1317.02806994 Force two-norm initial, final = 12.006 0.00126814 Force max component initial, final = 11.5458 0.0011635 Final line search alpha, max atom move = 1 0.0011635 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3228 | 1.3228 | 1.3228 | 0.0 | 68.63 Neigh | 0.36016 | 0.36016 | 0.36016 | 0.0 | 18.69 Comm | 0.089175 | 0.089175 | 0.089175 | 0.0 | 4.63 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.03 Other | | 0.1547 | | | 8.02 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: 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 = 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 : 830066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830066 -1317.815 -1317.815 -4183.3333 162.71509 30.172616 -12742.888 -1317.815 0 830100 -1317.9073 -1317.9073 -227.84649 307.58316 -380.9413 -610.18132 -1317.9073 0 830200 -1317.9143 -1317.9143 43.58549 -48.910834 130.57625 49.091053 -1317.9143 0 830300 -1317.9145 -1317.9145 2.5742597 0.7158544 -8.3556172 15.362542 -1317.9145 0 830400 -1317.9146 -1317.9146 2.1264038 14.674846 11.998389 -20.294024 -1317.9146 0 830500 -1317.9146 -1317.9146 2.8975926 1.9796679 2.1779127 4.5351973 -1317.9146 0 830600 -1317.9146 -1317.9146 1.0430345 1.0011153 -1.1511451 3.2791333 -1317.9146 0 830700 -1317.9146 -1317.9146 2.2102141 1.3066087 2.805694 2.5183396 -1317.9146 0 830800 -1317.9146 -1317.9146 0.82098656 2.5264859 1.0556945 -1.1192208 -1317.9146 0 830900 -1317.9146 -1317.9146 -0.58835111 -0.23362567 -0.16643525 -1.3649924 -1317.9146 0 830915 -1317.9146 -1317.9146 -0.39081226 0.023788036 -0.18354841 -1.0126764 -1317.9146 0 Loop time of 2.12753 on 1 procs for 849 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 = -1317.81501726 -1317.91456497 -1317.91456497 Force two-norm initial, final = 13.4513 0.00113698 Force max component initial, final = 12.9401 0.00102837 Final line search alpha, max atom move = 1 0.00102837 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5176 | 1.5176 | 1.5176 | 0.0 | 71.33 Neigh | 0.26471 | 0.26471 | 0.26471 | 0.0 | 12.44 Comm | 0.09463 | 0.09463 | 0.09463 | 0.0 | 4.45 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.05 Other | | 0.2493 | | | 11.72 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: 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 = 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 : 830915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830915 -1318.7895 -1318.7895 -4518.7459 -86.017107 155.63541 -13625.856 -1318.7895 0 831000 -1318.9052 -1318.9052 269.15923 -150.2863 866.59033 91.173651 -1318.9052 0 831100 -1318.9076 -1318.9076 13.22971 16.179035 74.643945 -51.133851 -1318.9076 0 831200 -1318.9077 -1318.9077 -41.653495 -26.600369 -46.851045 -51.509072 -1318.9077 0 831300 -1318.9077 -1318.9077 -0.7868285 0.064197129 -0.1104992 -2.3141834 -1318.9077 0 831400 -1318.9077 -1318.9077 -1.0151825 -0.92695129 -0.17142612 -1.9471699 -1318.9077 0 831500 -1318.9077 -1318.9077 -0.37302975 -0.39285489 0.024608078 -0.75084244 -1318.9077 0 831600 -1318.9077 -1318.9077 0.12673223 0.2989674 0.033302842 0.047926444 -1318.9077 0 831700 -1318.9077 -1318.9077 0.0338932 0.0059024952 0.027750921 0.068026185 -1318.9077 0 831800 -1318.9077 -1318.9077 0.015609028 0.018050017 0.027266414 0.0015106522 -1318.9077 0 831849 -1318.9077 -1318.9077 -0.010791497 -0.0075042733 -0.023328588 -0.0015416294 -1318.9077 0 Loop time of 2.48488 on 1 procs for 934 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.78952445 -1318.90768696 -1318.90768696 Force two-norm initial, final = 14.401 2.66977e-05 Force max component initial, final = 13.8287 2.36629e-05 Final line search alpha, max atom move = 1 2.36629e-05 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8239 | 1.8239 | 1.8239 | 0.0 | 73.40 Neigh | 0.34837 | 0.34837 | 0.34837 | 0.0 | 14.02 Comm | 0.084166 | 0.084166 | 0.084166 | 0.0 | 3.39 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.05 Other | | 0.227 | | | 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: 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 = 228 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 : 831849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831849 -1319.8483 -1319.8483 -4812.2468 -549.18284 320.12562 -14207.683 -1319.8483 0 831900 -1319.9755 -1319.9755 72.115269 -114.53496 12.156335 318.72443 -1319.9755 0 832000 -1319.9802 -1319.9802 30.950372 9.6549637 44.485826 38.710328 -1319.9802 0 832100 -1319.9803 -1319.9803 4.9937617 0.79829439 -23.435238 37.618228 -1319.9803 0 832200 -1319.9803 -1319.9803 1.2725315 1.0081547 1.1494484 1.6599913 -1319.9803 0 832300 -1319.9803 -1319.9803 0.047564757 -0.50187956 0.61759748 0.026976352 -1319.9803 0 832400 -1319.9803 -1319.9803 0.5919707 0.75218986 0.08308223 0.94064 -1319.9803 0 832500 -1319.9803 -1319.9803 0.22708399 0.35562033 0.26533288 0.060298751 -1319.9803 0 832588 -1319.9803 -1319.9803 0.23278965 0.16765639 0.40716366 0.12354889 -1319.9803 0 Loop time of 1.8402 on 1 procs for 739 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.84831333 -1319.98030515 -1319.98030515 Force two-norm initial, final = 15.0384 0.000483117 Force max component initial, final = 14.4104 0.000412733 Final line search alpha, max atom move = 1 0.000412733 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2985 | 1.2985 | 1.2985 | 0.0 | 70.57 Neigh | 0.31237 | 0.31237 | 0.31237 | 0.0 | 16.97 Comm | 0.070232 | 0.070232 | 0.070232 | 0.0 | 3.82 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.05 Other | | 0.1579 | | | 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: 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 = 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 : 832588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832588 -1320.9449 -1320.9449 -4846.2955 -1094.4532 637.45161 -14081.885 -1320.9449 0 832600 -1321.0518 -1321.0518 370.01396 112.16705 1218.4692 -220.59433 -1321.0518 0 832700 -1321.0759 -1321.0759 -79.614858 282.52957 -253.8045 -267.56964 -1321.0759 0 832800 -1321.0767 -1321.0767 3.1625728 3.530541 5.3203134 0.63686399 -1321.0767 0 832900 -1321.0767 -1321.0767 -11.103425 -10.628881 1.9187825 -24.600176 -1321.0767 0 833000 -1321.0767 -1321.0767 -0.83058828 3.4701928 -3.9056381 -2.0563195 -1321.0767 0 833100 -1321.0767 -1321.0767 -0.35259299 -0.82386651 0.011775208 -0.24568766 -1321.0767 0 833200 -1321.0767 -1321.0767 -0.20449391 -0.13401995 -0.14422851 -0.33523327 -1321.0767 0 833300 -1321.0767 -1321.0767 -0.0038904869 -0.11492112 -0.011553867 0.11480353 -1321.0767 0 833400 -1321.0767 -1321.0767 -0.00016789229 -0.0011090196 0.002712706 -0.0021073634 -1321.0767 0 833500 -1321.0767 -1321.0767 -6.2520476e-07 -7.6727078e-06 2.8837469e-06 2.9133466e-06 -1321.0767 0 833582 -1321.0767 -1321.0767 8.4146515e-08 1.8342279e-06 -1.6362133e-06 5.442502e-08 -1321.0767 0 Loop time of 2.70501 on 1 procs for 994 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.94489019 -1321.07672097 -1321.07672097 Force two-norm initial, final = 14.9596 2.97999e-09 Force max component initial, final = 14.2738 1.85789e-09 Final line search alpha, max atom move = 1 1.85789e-09 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9585 | 1.9585 | 1.9585 | 0.0 | 72.40 Neigh | 0.39084 | 0.39084 | 0.39084 | 0.0 | 14.45 Comm | 0.090637 | 0.090637 | 0.090637 | 0.0 | 3.35 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.05 Other | | 0.2635 | | | 9.74 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: 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 = 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 : 833582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833582 -1321.991 -1321.991 -4571.366 -1810.1512 1061.7509 -12965.698 -1321.991 0 833600 -1322.0891 -1322.0891 -1303.6226 -1764.8409 -662.47071 -1483.5562 -1322.0891 0 833700 -1322.1036 -1322.1036 -10.832602 -106.39446 50.965702 22.930953 -1322.1036 0 833800 -1322.1041 -1322.1041 9.9504814 18.349758 0.97375557 10.527931 -1322.1041 0 833900 -1322.1041 -1322.1041 -2.2649184 -4.0421372 -1.8639057 -0.88871225 -1322.1041 0 834000 -1322.1041 -1322.1041 0.3172937 0.11596478 -1.1642094 2.0001258 -1322.1041 0 834081 -1322.1041 -1322.1041 -0.27765431 -0.048163762 -0.25870856 -0.52609061 -1322.1041 0 Loop time of 1.59375 on 1 procs for 499 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 = -1321.9909554 -1322.10414781 -1322.10414781 Force two-norm initial, final = 13.8957 0.000698562 Force max component initial, final = 13.1344 0.000533 Final line search alpha, max atom move = 1 0.000533 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0779 | 1.0779 | 1.0779 | 0.0 | 67.63 Neigh | 0.33608 | 0.33608 | 0.33608 | 0.0 | 21.09 Comm | 0.059142 | 0.059142 | 0.059142 | 0.0 | 3.71 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.04 Other | | 0.1199 | | | 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: 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 = 225 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 : 834081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834081 -1322.8663 -1322.8663 -3758.5881 -2530.3595 1701.2703 -10446.675 -1322.8663 0 834100 -1322.9287 -1322.9287 246.94833 463.33326 475.17992 -197.66819 -1322.9287 0 834200 -1322.9396 -1322.9396 30.388812 46.148607 -70.220012 115.23784 -1322.9396 0 834300 -1322.94 -1322.94 12.215264 7.2193091 7.2281555 22.198327 -1322.94 0 834400 -1322.94 -1322.94 -0.97790962 0.17862027 0.3534292 -3.4657783 -1322.94 0 834500 -1322.94 -1322.94 0.26456546 0.97948807 0.53753717 -0.72332886 -1322.94 0 834581 -1322.94 -1322.94 0.13896162 0.40467398 0.036771091 -0.024560206 -1322.94 0 Loop time of 1.74921 on 1 procs for 500 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.86632964 -1322.93997515 -1322.93997515 Force two-norm initial, final = 11.4991 0.000513942 Force max component initial, final = 10.5769 0.000409553 Final line search alpha, max atom move = 1 0.000409553 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1505 | 1.1505 | 1.1505 | 0.0 | 65.77 Neigh | 0.32983 | 0.32983 | 0.32983 | 0.0 | 18.86 Comm | 0.054253 | 0.054253 | 0.054253 | 0.0 | 3.10 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.01632 | 0.01632 | 0.01632 | 0.0 | 0.93 Other | | 0.1982 | | | 11.33 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: 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 = 184 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 : 834581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834581 -1323.4378 -1323.4378 -2570.756 -3315.9922 2394.3364 -6790.6123 -1323.4378 0 834600 -1323.4641 -1323.4641 70.54265 -138.95802 -304.57737 655.16335 -1323.4641 0 834700 -1323.4676 -1323.4676 -115.87531 -85.021405 -133.77711 -128.82742 -1323.4676 0 834800 -1323.4679 -1323.4679 -13.383611 -2.5663742 -20.579624 -17.004835 -1323.4679 0 834900 -1323.4679 -1323.4679 3.7962772 2.9490213 4.0816499 4.3581603 -1323.4679 0 835000 -1323.4679 -1323.4679 2.2675573 1.9380924 1.729849 3.1347305 -1323.4679 0 835100 -1323.4679 -1323.4679 0.01634651 0.037211291 0.040310902 -0.028482662 -1323.4679 0 835200 -1323.4679 -1323.4679 0.0027036957 0.00029167115 0.001318667 0.0065007491 -1323.4679 0 835300 -1323.4679 -1323.4679 -0.00029237828 -0.0047781128 0.0016067211 0.0022942569 -1323.4679 0 835389 -1323.4679 -1323.4679 -1.0877974e-07 1.1721269e-07 -2.1896249e-08 -4.2165565e-07 -1323.4679 0 Loop time of 2.20576 on 1 procs for 808 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.43781324 -1323.46792363 -1323.46792363 Force two-norm initial, final = 8.29919 4.89582e-10 Force max component initial, final = 6.87237 4.26762e-10 Final line search alpha, max atom move = 1 4.26762e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6323 | 1.6323 | 1.6323 | 0.0 | 74.00 Neigh | 0.36396 | 0.36396 | 0.36396 | 0.0 | 16.50 Comm | 0.078899 | 0.078899 | 0.078899 | 0.0 | 3.58 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.05 Other | | 0.1294 | | | 5.87 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: 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 = 170 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 : 835389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835389 -1323.6312 -1323.6312 -811.51435 -3449.8589 3125.2116 -2109.8957 -1323.6312 0 835400 -1323.6342 -1323.6342 435.07365 817.76135 -20.2013 507.66092 -1323.6342 0 835500 -1323.6348 -1323.6348 -0.55602123 -4.755326 -1.6547938 4.7420561 -1323.6348 0 835600 -1323.6348 -1323.6348 4.0612923 5.1456094 -6.8234503 13.861718 -1323.6348 0 835700 -1323.6348 -1323.6348 -0.11722017 -0.023767659 -0.14617316 -0.1817197 -1323.6348 0 835799 -1323.6348 -1323.6348 0.0031503933 0.020406323 -0.009973286 -0.00098185667 -1323.6348 0 Loop time of 0.70569 on 1 procs for 410 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 = -1323.6311557 -1323.63478213 -1323.63478213 Force two-norm initial, final = 5.21528 2.72622e-05 Force max component initial, final = 3.49047 2.06496e-05 Final line search alpha, max atom move = 1 2.06496e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51783 | 0.51783 | 0.51783 | 0.0 | 73.38 Neigh | 0.099096 | 0.099096 | 0.099096 | 0.0 | 14.04 Comm | 0.027166 | 0.027166 | 0.027166 | 0.0 | 3.85 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.06 Other | | 0.06105 | | | 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: 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 = 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 : 835799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835799 -1323.4783 -1323.4783 748.77242 -3393.8583 3567.3613 2072.8143 -1323.4783 0 835800 -1323.4792 -1323.4792 -982.01706 -909.85387 -734.83128 -1301.366 -1323.4792 0 835900 -1323.4817 -1323.4817 3.0910531 -24.720244 4.2144526 29.778951 -1323.4817 0 836000 -1323.4818 -1323.4818 -1.002622 -1.6973671 -7.9074231 6.5969242 -1323.4818 0 836100 -1323.4818 -1323.4818 -1.3849524 -0.95753446 -2.3248603 -0.8724624 -1323.4818 0 836200 -1323.4818 -1323.4818 0.11866081 -0.81902901 1.0513947 0.12361672 -1323.4818 0 836296 -1323.4818 -1323.4818 0.25045651 -0.060719347 0.32864315 0.48344573 -1323.4818 0 Loop time of 1.38789 on 1 procs for 497 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.47825807 -1323.48175366 -1323.48175366 Force two-norm initial, final = 5.44599 0.000843037 Force max component initial, final = 3.60907 0.000489084 Final line search alpha, max atom move = 1 0.000489084 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97238 | 0.97238 | 0.97238 | 0.0 | 70.06 Neigh | 0.13807 | 0.13807 | 0.13807 | 0.0 | 9.95 Comm | 0.064676 | 0.064676 | 0.064676 | 0.0 | 4.66 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.04 Other | | 0.212 | | | 15.28 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 = 129 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 : 836296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836296 -1323.1012 -1323.1012 1931.7134 -3012.671 3742.126 5065.6852 -1323.1012 0 836300 -1323.1046 -1323.1046 -3523.2967 -6606.45 -3609.3907 -354.04937 -1323.1046 0 836400 -1323.1165 -1323.1165 -19.203917 -58.021168 -14.546114 14.95553 -1323.1165 0 836500 -1323.1168 -1323.1168 -2.5048483 -27.743263 11.785334 8.4433849 -1323.1168 0 836600 -1323.1168 -1323.1168 -1.8699874 -5.6940764 -0.28721486 0.37132891 -1323.1168 0 836700 -1323.1168 -1323.1168 0.52934258 0.5311383 0.54688254 0.51000689 -1323.1168 0 836776 -1323.1168 -1323.1168 0.19384257 0.064883749 -0.12680352 0.64344748 -1323.1168 0 Loop time of 1.64659 on 1 procs for 480 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.10118647 -1323.11675415 -1323.11675415 Force two-norm initial, final = 7.245 0.000703764 Force max component initial, final = 5.12527 0.000650984 Final line search alpha, max atom move = 1 0.000650984 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1324 | 1.1324 | 1.1324 | 0.0 | 68.77 Neigh | 0.30399 | 0.30399 | 0.30399 | 0.0 | 18.46 Comm | 0.069121 | 0.069121 | 0.069121 | 0.0 | 4.20 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.03 Other | | 0.1404 | | | 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: 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 = 190 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 : 836776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836776 -1322.6326 -1322.6326 2481.5891 -2503.9157 3420.9758 6527.7072 -1322.6326 0 836800 -1322.6546 -1322.6546 -105.27493 -211.08768 -85.077266 -19.659846 -1322.6546 0 836900 -1322.6569 -1322.6569 -8.3422437 61.702217 -79.63889 -7.0900588 -1322.6569 0 837000 -1322.657 -1322.657 -9.9084996 13.968338 -10.158096 -33.535741 -1322.657 0 837100 -1322.657 -1322.657 2.3886601 -9.0059359 12.940384 3.2315322 -1322.657 0 837200 -1322.657 -1322.657 2.2843329 4.9079463 0.85178215 1.0932702 -1322.657 0 837300 -1322.657 -1322.657 -0.12229314 0.13508272 0.1383746 -0.64033673 -1322.657 0 837400 -1322.657 -1322.657 -0.12674735 -0.69997204 -0.020992617 0.3407226 -1322.657 0 837500 -1322.657 -1322.657 -0.053526496 -0.055048172 -0.031271151 -0.074260166 -1322.657 0 837600 -1322.657 -1322.657 -9.3819376e-05 -4.1320198e-05 1.1862897e-05 -0.00025200083 -1322.657 0 837700 -1322.657 -1322.657 1.0003831e-05 0.00012322453 -6.94112e-05 -2.3801841e-05 -1322.657 0 837729 -1322.657 -1322.657 4.5062596e-06 -8.7167479e-08 -1.688481e-05 3.0490756e-05 -1322.657 0 Loop time of 2.58455 on 1 procs for 953 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.63261501 -1322.65704436 -1322.65704436 Force two-norm initial, final = 8.13958 3.55862e-08 Force max component initial, final = 6.60567 3.08532e-08 Final line search alpha, max atom move = 1 3.08532e-08 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9324 | 1.9324 | 1.9324 | 0.0 | 74.77 Neigh | 0.29504 | 0.29504 | 0.29504 | 0.0 | 11.42 Comm | 0.094593 | 0.094593 | 0.094593 | 0.0 | 3.66 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.013347 | 0.013347 | 0.013347 | 0.0 | 0.52 Other | | 0.2489 | | | 9.63 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: 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 = 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 : 837729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837729 -1322.1673 -1322.1673 2470.505 -2116.5836 2893.8918 6634.2068 -1322.1673 0 837800 -1322.1912 -1322.1912 163.38532 262.29779 113.20518 114.65298 -1322.1912 0 837900 -1322.1919 -1322.1919 -22.522973 -45.185626 -10.800564 -11.582729 -1322.1919 0 838000 -1322.1919 -1322.1919 2.8691832 3.1446932 3.1059895 2.356867 -1322.1919 0 838100 -1322.1919 -1322.1919 4.205629 3.0465333 6.0893486 3.481005 -1322.1919 0 838200 -1322.1919 -1322.1919 0.068382026 -0.077100063 0.16450638 0.11773976 -1322.1919 0 838269 -1322.1919 -1322.1919 0.17463019 0.28174377 0.072263931 0.16988285 -1322.1919 0 Loop time of 1.55273 on 1 procs for 540 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.16726403 -1322.19194886 -1322.19194886 Force two-norm initial, final = 7.9111 0.000468986 Force max component initial, final = 6.71504 0.000285284 Final line search alpha, max atom move = 1 0.000285284 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0302 | 1.0302 | 1.0302 | 0.0 | 66.35 Neigh | 0.33242 | 0.33242 | 0.33242 | 0.0 | 21.41 Comm | 0.10009 | 0.10009 | 0.10009 | 0.0 | 6.45 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.04 Other | | 0.08922 | | | 5.75 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: 59869 ave 59869 max 59869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59869 Ave neighs/atom = 516.112 Neighbor list builds = 171 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 : 838269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838269 -1321.7603 -1321.7603 2214.2066 -1604.3749 2372.6656 5874.3291 -1321.7603 0 838300 -1321.778 -1321.778 -289.24342 -577.22084 -76.518286 -213.99113 -1321.778 0 838400 -1321.7796 -1321.7796 -18.762538 -53.798436 21.848866 -24.338045 -1321.7796 0 838500 -1321.7797 -1321.7797 15.352243 26.242995 2.3706954 17.443038 -1321.7797 0 838600 -1321.7797 -1321.7797 -1.4453948 -3.0452746 2.0546504 -3.3455601 -1321.7797 0 838700 -1321.7797 -1321.7797 -0.23869075 -0.39360333 -0.46643389 0.14396497 -1321.7797 0 838800 -1321.7797 -1321.7797 -0.085385228 1.2365249 -0.12065675 -1.3720238 -1321.7797 0 838900 -1321.7797 -1321.7797 0.46864126 0.56120478 0.051552803 0.79316618 -1321.7797 0 839000 -1321.7797 -1321.7797 -0.082926208 -0.13341978 -0.076069635 -0.039289213 -1321.7797 0 839054 -1321.7797 -1321.7797 -0.07405439 -0.063589738 -0.14427373 -0.014299706 -1321.7797 0 Loop time of 1.60185 on 1 procs for 785 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 = -1321.7602931 -1321.77971721 -1321.77971721 Force two-norm initial, final = 6.86784 0.000175906 Force max component initial, final = 5.94732 0.00014609 Final line search alpha, max atom move = 1 0.00014609 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1916 | 1.1916 | 1.1916 | 0.0 | 74.39 Neigh | 0.23724 | 0.23724 | 0.23724 | 0.0 | 14.81 Comm | 0.053394 | 0.053394 | 0.053394 | 0.0 | 3.33 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.05 Other | | 0.1186 | | | 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: 59845 ave 59845 max 59845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59845 Ave neighs/atom = 515.905 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 : 839054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839054 -1321.4416 -1321.4416 1706.4334 -1190.3201 1711.6532 4597.967 -1321.4416 0 839100 -1321.4531 -1321.4531 -260.3912 -467.54403 -0.23501991 -313.39453 -1321.4531 0 839200 -1321.4537 -1321.4537 0.64987785 -4.4763335 -7.2233885 13.649355 -1321.4537 0 839300 -1321.4537 -1321.4537 -19.473056 -26.328698 -15.287512 -16.80296 -1321.4537 0 839400 -1321.4537 -1321.4537 -0.13269047 0.021750794 -0.19845993 -0.22136229 -1321.4537 0 839500 -1321.4537 -1321.4537 -0.00046515192 0.0020977323 -0.0057199911 0.0022268031 -1321.4537 0 839600 -1321.4537 -1321.4537 1.0473879e-05 -3.021441e-05 -0.0001403891 0.00020202515 -1321.4537 0 839688 -1321.4537 -1321.4537 -2.3610249e-06 0.00010462229 -1.5889429e-05 -9.5815938e-05 -1321.4537 0 Loop time of 1.34827 on 1 procs for 634 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.44163875 -1321.45369579 -1321.45369579 Force two-norm initial, final = 5.31241 1.45417e-07 Force max component initial, final = 4.65612 1.0597e-07 Final line search alpha, max atom move = 1 1.0597e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99794 | 0.99794 | 0.99794 | 0.0 | 74.02 Neigh | 0.19033 | 0.19033 | 0.19033 | 0.0 | 14.12 Comm | 0.042803 | 0.042803 | 0.042803 | 0.0 | 3.17 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.06 Other | | 0.1162 | | | 8.62 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: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839688 -1321.2272 -1321.2272 1173.9299 -729.16426 1118.7131 3132.2409 -1321.2272 0 839700 -1321.2317 -1321.2317 -310.62779 -598.58757 30.472167 -363.76795 -1321.2317 0 839800 -1321.2328 -1321.2328 15.106992 -54.895051 49.075968 51.140061 -1321.2328 0 839900 -1321.2328 -1321.2328 0.71902021 0.40223503 1.3159735 0.4388521 -1321.2328 0 840000 -1321.2328 -1321.2328 2.2473118 1.5723183 -0.33682769 5.5064449 -1321.2328 0 840100 -1321.2328 -1321.2328 0.23861907 0.29422838 0.26942686 0.15220195 -1321.2328 0 840200 -1321.2328 -1321.2328 -0.09503523 -0.10666232 -0.11181461 -0.066628766 -1321.2328 0 840213 -1321.2328 -1321.2328 -0.00092175916 -0.0022995984 0.0016740011 -0.0021396802 -1321.2328 0 Loop time of 1.0499 on 1 procs for 525 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.22719932 -1321.23280756 -1321.23280756 Force two-norm initial, final = 3.58345 1.39891e-05 Force max component initial, final = 3.1724 2.87821e-06 Final line search alpha, max atom move = 1 2.87821e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75148 | 0.75148 | 0.75148 | 0.0 | 71.58 Neigh | 0.15866 | 0.15866 | 0.15866 | 0.0 | 15.11 Comm | 0.036761 | 0.036761 | 0.036761 | 0.0 | 3.50 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.06 Other | | 0.1022 | | | 9.73 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: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 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 : 840213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840213 -1321.1255 -1321.1255 565.27985 -389.5273 555.60605 1529.7608 -1321.1255 0 840300 -1321.1268 -1321.1268 20.677784 26.180947 42.258567 -6.4061612 -1321.1268 0 840400 -1321.1268 -1321.1268 2.0272341 0.41657946 4.9693823 0.69574035 -1321.1268 0 840500 -1321.1268 -1321.1268 1.8479585 1.4646881 4.0265346 0.052652847 -1321.1268 0 840600 -1321.1268 -1321.1268 -0.56418915 -2.3935615 -0.40417804 1.1051721 -1321.1268 0 840700 -1321.1268 -1321.1268 -0.12299383 -0.23142656 -0.79574797 0.65819303 -1321.1268 0 840800 -1321.1268 -1321.1268 0.040729388 0.075153894 0.021515472 0.025518799 -1321.1268 0 840900 -1321.1268 -1321.1268 -0.011169937 -0.012416356 0.0081975386 -0.029290993 -1321.1268 0 841000 -1321.1268 -1321.1268 -0.00017712226 -0.00020464772 -0.0016043472 0.0012776282 -1321.1268 0 841100 -1321.1268 -1321.1268 -1.2515757e-06 -7.5162018e-06 2.3817447e-06 1.37973e-06 -1321.1268 0 841103 -1321.1268 -1321.1268 -2.805605e-06 -7.1839897e-06 -8.814494e-06 7.5816688e-06 -1321.1268 0 Loop time of 2.03192 on 1 procs for 890 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.1254832 -1321.12681213 -1321.12681213 Force two-norm initial, final = 1.75902 1.44112e-08 Force max component initial, final = 1.54956 8.92905e-09 Final line search alpha, max atom move = 1 8.92905e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5409 | 1.5409 | 1.5409 | 0.0 | 75.83 Neigh | 0.22868 | 0.22868 | 0.22868 | 0.0 | 11.25 Comm | 0.067885 | 0.067885 | 0.067885 | 0.0 | 3.34 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.05 Other | | 0.1932 | | | 9.51 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 841103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841103 -1321.1379 -1321.1379 -69.727724 -7.8476721 -55.078021 -146.25748 -1321.1379 0 841200 -1321.1379 -1321.1379 -1.1020761 -0.50252681 -4.896772 2.0930704 -1321.1379 0 841300 -1321.1379 -1321.1379 -0.46445587 -1.4322587 0.066696124 -0.027805057 -1321.1379 0 841400 -1321.1379 -1321.1379 0.1772311 0.29085332 0.27772939 -0.036889404 -1321.1379 0 841442 -1321.1379 -1321.1379 0.12737683 0.12372961 0.032791146 0.22560975 -1321.1379 0 Loop time of 0.760814 on 1 procs for 339 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.13785376 -1321.13786422 -1321.13786422 Force two-norm initial, final = 0.163302 0.000300801 Force max component initial, final = 0.14816 0.000228544 Final line search alpha, max atom move = 1 0.000228544 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66053 | 0.66053 | 0.66053 | 0.0 | 86.82 Neigh | 0.02715 | 0.02715 | 0.02715 | 0.0 | 3.57 Comm | 0.019226 | 0.019226 | 0.019226 | 0.0 | 2.53 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.05 Other | | 0.05342 | | | 7.02 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 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 : 841442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841442 -1321.2643 -1321.2643 -668.4332 372.82799 -610.66098 -1767.4666 -1321.2643 0 841500 -1321.2661 -1321.2661 40.922815 -42.518308 101.08363 64.20312 -1321.2661 0 841600 -1321.2661 -1321.2661 -3.3717805 1.865972 -10.576183 -1.40513 -1321.2661 0 841700 -1321.2661 -1321.2661 1.3529779 3.9133293 4.7296269 -4.5840224 -1321.2661 0 841800 -1321.2661 -1321.2661 0.32744009 -3.3868485 0.06133787 4.3078309 -1321.2661 0 841900 -1321.2661 -1321.2661 -1.9052488 -1.8911772 -2.5438073 -1.2807618 -1321.2661 0 841982 -1321.2661 -1321.2661 -0.067976193 -0.30722603 0.13723945 -0.033942003 -1321.2661 0 Loop time of 1.70003 on 1 procs for 540 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.26433421 -1321.26612573 -1321.26612573 Force two-norm initial, final = 2.00385 0.000518794 Force max component initial, final = 1.79044 0.000311192 Final line search alpha, max atom move = 1 0.000311192 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2683 | 1.2683 | 1.2683 | 0.0 | 74.61 Neigh | 0.24627 | 0.24627 | 0.24627 | 0.0 | 14.49 Comm | 0.046717 | 0.046717 | 0.046717 | 0.0 | 2.75 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.04 Other | | 0.138 | | | 8.12 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 841982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841982 -1321.5013 -1321.5013 -1145.3692 893.43311 -1135.7434 -3193.7972 -1321.5013 0 842000 -1321.5068 -1321.5068 -97.725828 -267.86384 -69.706211 44.392564 -1321.5068 0 842100 -1321.5075 -1321.5075 -10.065637 -18.938561 -55.087312 43.82896 -1321.5075 0 842200 -1321.5075 -1321.5075 -1.0510061 -4.2689917 17.639571 -16.523597 -1321.5075 0 842300 -1321.5076 -1321.5076 5.16736 4.0717664 6.7466148 4.6836989 -1321.5076 0 842400 -1321.5076 -1321.5076 -0.29983723 -1.3349085 0.59141014 -0.15601331 -1321.5076 0 842500 -1321.5076 -1321.5076 -0.11121465 -0.72677527 0.37190568 0.021225634 -1321.5076 0 842554 -1321.5076 -1321.5076 -0.059909201 -0.11677368 -0.12011171 0.057157788 -1321.5076 0 Loop time of 1.02604 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.50134765 -1321.50755237 -1321.50755237 Force two-norm initial, final = 3.68699 0.000303887 Force max component initial, final = 3.23508 0.000121652 Final line search alpha, max atom move = 1 0.000121652 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7351 | 0.7351 | 0.7351 | 0.0 | 71.64 Neigh | 0.15714 | 0.15714 | 0.15714 | 0.0 | 15.32 Comm | 0.040477 | 0.040477 | 0.040477 | 0.0 | 3.94 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.07 Other | | 0.0925 | | | 9.02 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 842554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842554 -1321.8398 -1321.8398 -1703.1165 1132.4391 -1686.0984 -4555.6902 -1321.8398 0 842600 -1321.8517 -1321.8517 -111.82252 -102.69213 -181.77033 -51.005087 -1321.8517 0 842700 -1321.8524 -1321.8524 -16.851389 -32.869712 6.5303889 -24.214845 -1321.8524 0 842800 -1321.8525 -1321.8525 -14.76618 -19.974356 -11.225636 -13.098549 -1321.8525 0 842900 -1321.8525 -1321.8525 2.9403905 0.25315479 5.9976321 2.5703847 -1321.8525 0 843000 -1321.8525 -1321.8525 0.49600787 -0.1127357 0.35686578 1.2438935 -1321.8525 0 843100 -1321.8525 -1321.8525 0.096792364 0.22032069 0.1293699 -0.059313501 -1321.8525 0 843200 -1321.8525 -1321.8525 0.075670397 -0.047825791 0.1453221 0.12951488 -1321.8525 0 843300 -1321.8525 -1321.8525 0.0090636597 0.027048853 0.0020202626 -0.0018781368 -1321.8525 0 843400 -1321.8525 -1321.8525 2.8294298e-05 0.00020743178 5.6261171e-05 -0.00017881006 -1321.8525 0 843500 -1321.8525 -1321.8525 5.8700261e-06 5.7331755e-05 7.8571944e-06 -4.7578871e-05 -1321.8525 0 843600 -1321.8525 -1321.8525 9.7626994e-08 1.2310257e-07 -4.2780874e-08 2.1255929e-07 -1321.8525 0 843659 -1321.8525 -1321.8525 7.7032153e-08 2.1539003e-08 1.2171439e-07 8.7843068e-08 -1321.8525 0 Loop time of 2.90548 on 1 procs for 1105 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.83979574 -1321.85246959 -1321.85246959 Force two-norm initial, final = 5.24389 1.6564e-10 Force max component initial, final = 4.614 1.23254e-10 Final line search alpha, max atom move = 1 1.23254e-10 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.092 | 2.092 | 2.092 | 0.0 | 72.00 Neigh | 0.36296 | 0.36296 | 0.36296 | 0.0 | 12.49 Comm | 0.13473 | 0.13473 | 0.13473 | 0.0 | 4.64 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.0015409 | 0.0015409 | 0.0015409 | 0.0 | 0.05 Other | | 0.3139 | | | 10.80 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 843659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843659 -1322.2606 -1322.2606 -2042.127 1570.6947 -2187.5245 -5509.5514 -1322.2606 0 843700 -1322.2785 -1322.2785 -1163.9281 -1223.2163 -1606.2298 -662.33834 -1322.2785 0 843800 -1322.2797 -1322.2797 29.764404 1.1278613 72.223401 15.94195 -1322.2797 0 843900 -1322.2797 -1322.2797 -2.3251312 -2.1825921 5.1914584 -9.9842599 -1322.2797 0 844000 -1322.2797 -1322.2797 2.9654091 8.0858641 0.86593428 -0.055571017 -1322.2797 0 844100 -1322.2797 -1322.2797 0.46613394 0.60970678 0.1804368 0.60825824 -1322.2797 0 844200 -1322.2797 -1322.2797 -0.01768122 -0.048393226 0.014526333 -0.019176766 -1322.2797 0 844300 -1322.2797 -1322.2797 -0.0010124062 -0.0030310756 -0.0002441942 0.00023805126 -1322.2797 0 844396 -1322.2797 -1322.2797 -5.7429421e-05 -4.6926789e-05 -6.895664e-05 -5.6404833e-05 -1322.2797 0 Loop time of 1.9391 on 1 procs for 737 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.26055789 -1322.27973661 -1322.27973661 Force two-norm initial, final = 6.44514 1.09218e-07 Force max component initial, final = 5.57905 6.98154e-08 Final line search alpha, max atom move = 1 6.98154e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3209 | 1.3209 | 1.3209 | 0.0 | 68.12 Neigh | 0.3279 | 0.3279 | 0.3279 | 0.0 | 16.91 Comm | 0.070603 | 0.070603 | 0.070603 | 0.0 | 3.64 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.05 Other | | 0.2186 | | | 11.28 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: 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 = 188 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844396 -1322.7287 -1322.7287 -2271.8157 1977.5931 -2676.2416 -6116.7986 -1322.7287 0 844400 -1322.7398 -1322.7398 -1710.8939 2183.0765 1354.7545 -8670.5128 -1322.7398 0 844500 -1322.752 -1322.752 -100.47306 -8.7190626 -154.09151 -138.60862 -1322.752 0 844600 -1322.7523 -1322.7523 -9.8222229 -13.794661 -3.6660348 -12.005973 -1322.7523 0 844700 -1322.7523 -1322.7523 -2.1032899 9.9291482 -16.374785 0.13576709 -1322.7523 0 844800 -1322.7523 -1322.7523 -0.27685608 -0.061149428 -0.668264 -0.10115482 -1322.7523 0 844900 -1322.7523 -1322.7523 0.0020199768 0.076242047 -0.016896883 -0.053285233 -1322.7523 0 844939 -1322.7523 -1322.7523 -0.0067949401 -0.012516418 -0.0070105261 -0.00085787626 -1322.7523 0 Loop time of 1.22883 on 1 procs for 543 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.72872915 -1322.75227529 -1322.75227529 Force two-norm initial, final = 7.30086 2.77086e-05 Force max component initial, final = 6.19261 1.26666e-05 Final line search alpha, max atom move = 1 1.26666e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86095 | 0.86095 | 0.86095 | 0.0 | 70.06 Neigh | 0.18138 | 0.18138 | 0.18138 | 0.0 | 14.76 Comm | 0.073 | 0.073 | 0.073 | 0.0 | 5.94 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.05 Other | | 0.1128 | | | 9.18 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: 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 = 173 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 : 844939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844939 -1323.1856 -1323.1856 -2182.4248 2410.4102 -3101.7336 -5855.9508 -1323.1856 0 845000 -1323.2068 -1323.2068 -101.15526 -222.82984 -73.537421 -7.0985194 -1323.2068 0 845100 -1323.2076 -1323.2076 18.206948 -21.118468 75.302165 0.43714612 -1323.2076 0 845200 -1323.2076 -1323.2076 5.3159854 3.4481383 12.885937 -0.38611887 -1323.2076 0 845300 -1323.2076 -1323.2076 -2.977454 -5.5467815 -2.1129255 -1.272655 -1323.2076 0 845400 -1323.2076 -1323.2076 0.45331213 0.25617521 0.71263386 0.39112731 -1323.2076 0 845500 -1323.2076 -1323.2076 0.30357702 0.59520852 0.19105865 0.1244639 -1323.2076 0 845600 -1323.2076 -1323.2076 0.11857702 0.18327969 0.091360804 0.081090563 -1323.2076 0 845700 -1323.2076 -1323.2076 -0.01039742 -0.023715113 -0.014516916 0.0070397686 -1323.2076 0 845800 -1323.2076 -1323.2076 -6.1539154e-05 -0.00026675911 0.00011822112 -3.6079466e-05 -1323.2076 0 845900 -1323.2076 -1323.2076 -2.3116833e-07 -2.1466263e-07 -2.259576e-07 -2.5288475e-07 -1323.2076 0 846000 -1323.2076 -1323.2076 -2.6381626e-08 -3.2876517e-08 -4.5770582e-08 -4.9777754e-10 -1323.2076 0 846018 -1323.2076 -1323.2076 -1.8374147e-07 -2.4984e-07 -2.0917096e-07 -9.2213461e-08 -1323.2076 0 Loop time of 2.33992 on 1 procs for 1079 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.1856333 -1323.20762057 -1323.20762057 Force two-norm initial, final = 7.36782 3.43881e-10 Force max component initial, final = 5.92711 2.52769e-10 Final line search alpha, max atom move = 1 2.52769e-10 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7563 | 1.7563 | 1.7563 | 0.0 | 75.06 Neigh | 0.29469 | 0.29469 | 0.29469 | 0.0 | 12.59 Comm | 0.096069 | 0.096069 | 0.096069 | 0.0 | 4.11 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.05 Other | | 0.1913 | | | 8.17 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 = 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 : 846018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846018 -1323.5369 -1323.5369 -1610.6898 2899.8776 -3383.7581 -4348.1889 -1323.5369 0 846100 -1323.5495 -1323.5495 251.69538 76.489148 198.84027 479.75673 -1323.5495 0 846200 -1323.5497 -1323.5497 -12.399436 -11.772952 -18.288903 -7.1364526 -1323.5497 0 846300 -1323.5497 -1323.5497 -1.8320236 -6.4252302 2.5788699 -1.6497106 -1323.5497 0 846400 -1323.5497 -1323.5497 -0.34895127 -0.21771775 -0.64308407 -0.18605201 -1323.5497 0 846500 -1323.5497 -1323.5497 0.0200957 -0.17938434 -0.0079849745 0.24765641 -1323.5497 0 846600 -1323.5497 -1323.5497 0.032407376 -0.338542 -0.039405079 0.47516921 -1323.5497 0 846700 -1323.5497 -1323.5497 -0.19091189 -0.184731 -0.35863704 -0.029367626 -1323.5497 0 846800 -1323.5497 -1323.5497 0.0067911784 0.019618908 -0.04550978 0.046264407 -1323.5497 0 846900 -1323.5497 -1323.5497 0.0027059413 0.021880532 0.00069612778 -0.014458836 -1323.5497 0 847000 -1323.5497 -1323.5497 0.00098957386 -0.0038195778 0.0029837834 0.003804516 -1323.5497 0 847100 -1323.5497 -1323.5497 5.2882242e-05 6.3034451e-05 4.1775891e-05 5.3836385e-05 -1323.5497 0 847200 -1323.5497 -1323.5497 1.3270953e-07 2.4541774e-07 5.7578987e-08 9.5131856e-08 -1323.5497 0 847215 -1323.5497 -1323.5497 9.4253705e-08 3.7564568e-08 1.1281954e-07 1.32377e-07 -1323.5497 0 Loop time of 2.28107 on 1 procs for 1197 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.53685395 -1323.54974116 -1323.54974116 Force two-norm initial, final = 6.45217 1.82716e-10 Force max component initial, final = 4.40004 1.33962e-10 Final line search alpha, max atom move = 1 1.33962e-10 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8071 | 1.8071 | 1.8071 | 0.0 | 79.22 Neigh | 0.158 | 0.158 | 0.158 | 0.0 | 6.93 Comm | 0.087824 | 0.087824 | 0.087824 | 0.0 | 3.85 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.06 Other | | 0.2265 | | | 9.93 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: 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 = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847215 -1323.6589 -1323.6589 -518.69774 3336.4933 -3434.1078 -1458.4787 -1323.6589 0 847300 -1323.6611 -1323.6611 -15.016941 -51.095981 -12.368277 18.413435 -1323.6611 0 847400 -1323.6611 -1323.6611 3.303939 4.9353786 2.2459647 2.7304736 -1323.6611 0 847500 -1323.6611 -1323.6611 -0.21179399 -0.18947163 -0.24485594 -0.2010544 -1323.6611 0 847600 -1323.6611 -1323.6611 0.079313262 0.071856946 0.11137796 0.054704879 -1323.6611 0 847700 -1323.6611 -1323.6611 0.0020069176 0.0067047261 -0.0020338642 0.0013498908 -1323.6611 0 847800 -1323.6611 -1323.6611 -3.1622426e-05 0.00024643758 -0.00036090769 1.960284e-05 -1323.6611 0 847883 -1323.6611 -1323.6611 -6.2349503e-06 -1.9678226e-06 4.7369903e-06 -2.1474019e-05 -1323.6611 0 Loop time of 1.72915 on 1 procs for 668 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.65885505 -1323.66108148 -1323.66108148 Force two-norm initial, final = 5.08581 4.31735e-08 Force max component initial, final = 3.4745 2.1727e-08 Final line search alpha, max atom move = 1 2.1727e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.246 | 1.246 | 1.246 | 0.0 | 72.06 Neigh | 0.2267 | 0.2267 | 0.2267 | 0.0 | 13.11 Comm | 0.064437 | 0.064437 | 0.064437 | 0.0 | 3.73 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.05 Other | | 0.191 | | | 11.04 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 = 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 : 847883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847883 -1323.4343 -1323.4343 1115.8133 3589.5843 -3176.7575 2934.6133 -1323.4343 0 847900 -1323.4395 -1323.4395 100.39797 202.62072 83.399639 15.173553 -1323.4395 0 848000 -1323.4403 -1323.4403 3.7698903 2.3956151 19.105756 -10.191701 -1323.4403 0 848100 -1323.4403 -1323.4403 -3.638664 -2.4695079 -6.2412353 -2.2052489 -1323.4403 0 848200 -1323.4403 -1323.4403 -1.4035972 -0.89745315 -4.5398543 1.2265157 -1323.4403 0 848300 -1323.4403 -1323.4403 -0.45001885 -0.72407935 -0.20207842 -0.42389878 -1323.4403 0 848400 -1323.4403 -1323.4403 0.0079397513 0.013012852 -0.010100892 0.020907294 -1323.4403 0 848487 -1323.4403 -1323.4403 -2.0714173e-05 -0.00012530747 1.0340497e-05 5.2824449e-05 -1323.4403 0 Loop time of 1.35212 on 1 procs for 604 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 = -1323.43432304 -1323.44029608 -1323.44029608 Force two-norm initial, final = 5.76423 2.01673e-07 Force max component initial, final = 3.63162 1.2676e-07 Final line search alpha, max atom move = 1 1.2676e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0129 | 1.0129 | 1.0129 | 0.0 | 74.91 Neigh | 0.16637 | 0.16637 | 0.16637 | 0.0 | 12.30 Comm | 0.046911 | 0.046911 | 0.046911 | 0.0 | 3.47 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.06 Other | | 0.125 | | | 9.24 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 = 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 : 848487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848487 -1322.8195 -1322.8195 3001.0956 3468.1189 -2647.7553 8182.9232 -1322.8195 0 848500 -1322.8507 -1322.8507 36.08816 159.00656 303.45024 -354.19232 -1322.8507 0 848600 -1322.8579 -1322.8579 -13.437701 35.015963 43.163643 -118.49271 -1322.8579 0 848700 -1322.8581 -1322.8581 -11.837699 -12.160863 -21.297476 -2.0547579 -1322.8581 0 848800 -1322.8581 -1322.8581 -2.1289026 -1.8843043 -0.94968373 -3.5527197 -1322.8581 0 848900 -1322.8581 -1322.8581 -3.8934774 9.0437959 2.5566756 -23.280904 -1322.8581 0 849000 -1322.8581 -1322.8581 0.83111847 0.67472196 1.0451731 0.77346031 -1322.8581 0 849100 -1322.8581 -1322.8581 -0.035789834 -0.089502507 -0.028208522 0.010341529 -1322.8581 0 849177 -1322.8581 -1322.8581 -0.011382243 0.056688006 0.0079084125 -0.098743149 -1322.8581 0 Loop time of 2.0029 on 1 procs for 690 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.81952513 -1322.85813952 -1322.85813952 Force two-norm initial, final = 9.74405 0.000152002 Force max component initial, final = 8.2796 9.99011e-05 Final line search alpha, max atom move = 1 9.99011e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3862 | 1.3862 | 1.3862 | 0.0 | 69.21 Neigh | 0.33214 | 0.33214 | 0.33214 | 0.0 | 16.58 Comm | 0.074466 | 0.074466 | 0.074466 | 0.0 | 3.72 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.05 Other | | 0.2088 | | | 10.43 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: 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 = 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 : 849177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849177 -1321.8892 -1321.8892 4753.9532 3006.4027 -1905.8637 13161.321 -1321.8892 0 849200 -1321.972 -1321.972 -897.0931 -666.81317 -2504.9447 480.47852 -1321.972 0 849300 -1321.9808 -1321.9808 -21.152294 -15.123198 62.092143 -110.42583 -1321.9808 0 849400 -1321.9809 -1321.9809 5.1639211 3.4681771 4.6670127 7.3565735 -1321.9809 0 849500 -1321.9809 -1321.9809 -21.080661 -21.782662 -14.622801 -26.836518 -1321.9809 0 849600 -1321.9809 -1321.9809 0.75383904 2.4178951 -1.4521311 1.2957531 -1321.9809 0 849700 -1321.9809 -1321.9809 -0.17859706 -0.47658603 0.23980531 -0.29901046 -1321.9809 0 849800 -1321.9809 -1321.9809 0.0031574295 0.048553884 -0.044398792 0.0053171968 -1321.9809 0 849900 -1321.9809 -1321.9809 -2.2499833e-05 -8.9336266e-05 3.2759962e-05 -1.0923194e-05 -1321.9809 0 849911 -1321.9809 -1321.9809 0.00011566421 0.00010257216 0.00010920508 0.00013521538 -1321.9809 0 Loop time of 1.89741 on 1 procs for 734 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 = -1321.88915275 -1321.98087197 -1321.98087197 Force two-norm initial, final = 14.4121 7.00305e-07 Force max component initial, final = 13.3205 1.63532e-07 Final line search alpha, max atom move = 1 1.63532e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.307 | 1.307 | 1.307 | 0.0 | 68.89 Neigh | 0.32097 | 0.32097 | 0.32097 | 0.0 | 16.92 Comm | 0.081219 | 0.081219 | 0.081219 | 0.0 | 4.28 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.05 Other | | 0.187 | | | 9.85 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 = 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 : 849911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849911 -1320.7934 -1320.7934 5868.008 2206.865 -1259.5582 16656.717 -1320.7934 0 850000 -1320.9301 -1320.9301 -130.81853 -95.073261 55.135244 -352.51758 -1320.9301 0 850100 -1320.9312 -1320.9312 -58.598698 -184.03296 -33.130524 41.367393 -1320.9312 0 850200 -1320.9312 -1320.9312 -2.8946679 12.284799 -13.355937 -7.6128655 -1320.9312 0 850300 -1320.9312 -1320.9312 0.089366954 -0.1051749 0.47418998 -0.10091422 -1320.9312 0 850400 -1320.9312 -1320.9312 0.050083582 -0.52917441 0.33271663 0.34670852 -1320.9312 0 850500 -1320.9312 -1320.9312 -0.09082073 -0.011219294 -0.20451263 -0.05673027 -1320.9312 0 850600 -1320.9312 -1320.9312 -0.14439205 -0.0078743693 -0.18860993 -0.23669185 -1320.9312 0 850666 -1320.9312 -1320.9312 0.00083741972 0.034466257 -0.0077896725 -0.024164326 -1320.9312 0 Loop time of 2.31548 on 1 procs for 755 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.79342682 -1320.93121723 -1320.93121723 Force two-norm initial, final = 17.8266 4.8187e-05 Force max component initial, final = 16.8656 3.49207e-05 Final line search alpha, max atom move = 1 3.49207e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5885 | 1.5885 | 1.5885 | 0.0 | 68.60 Neigh | 0.30608 | 0.30608 | 0.30608 | 0.0 | 13.22 Comm | 0.14828 | 0.14828 | 0.14828 | 0.0 | 6.40 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.04 Other | | 0.2714 | | | 11.72 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: 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 = 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 : 850666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850666 -1319.6715 -1319.6715 6227.3586 1384.8519 -762.3621 18059.586 -1319.6715 0 850700 -1319.8184 -1319.8184 -162.32083 -198.47373 -308.88051 20.391755 -1319.8184 0 850800 -1319.8292 -1319.8292 138.67824 229.79284 307.54511 -121.30323 -1319.8292 0 850900 -1319.8294 -1319.8294 2.1880804 0.42863293 -7.9776962 14.113304 -1319.8294 0 851000 -1319.8294 -1319.8294 -8.239218 24.690683 -83.971145 34.562808 -1319.8294 0 851100 -1319.8294 -1319.8294 -1.8073525 -7.3122507 3.3328017 -1.4426086 -1319.8294 0 851200 -1319.8294 -1319.8294 -0.032134547 -0.19060267 0.52242742 -0.42822838 -1319.8294 0 851300 -1319.8294 -1319.8294 0.040493796 0.037870646 0.1607037 -0.077092958 -1319.8294 0 851400 -1319.8294 -1319.8294 0.0023059154 0.00046959644 0.0022074536 0.0042406962 -1319.8294 0 851500 -1319.8294 -1319.8294 5.4418828e-08 3.0828126e-07 -2.3283453e-07 8.7809756e-08 -1319.8294 0 851515 -1319.8294 -1319.8294 1.1702027e-07 1.790951e-07 1.0199519e-07 6.9970519e-08 -1319.8294 0 Loop time of 2.45503 on 1 procs for 849 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.67154157 -1319.82942209 -1319.82942209 Force two-norm initial, final = 19.191 2.56187e-10 Force max component initial, final = 18.2962 1.81574e-10 Final line search alpha, max atom move = 1 1.81574e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6216 | 1.6216 | 1.6216 | 0.0 | 66.05 Neigh | 0.51047 | 0.51047 | 0.51047 | 0.0 | 20.79 Comm | 0.071219 | 0.071219 | 0.071219 | 0.0 | 2.90 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.04 Other | | 0.2505 | | | 10.20 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: 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 = 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 : 851515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851515 -1318.6085 -1318.6085 6026.0836 499.03028 -414.04556 17993.266 -1318.6085 0 851600 -1318.7609 -1318.7609 -213.9898 40.843523 -296.52662 -386.2863 -1318.7609 0 851700 -1318.7628 -1318.7628 30.299656 -10.889519 67.57202 34.216466 -1318.7628 0 851800 -1318.7628 -1318.7628 20.624222 20.369731 18.452404 23.050533 -1318.7628 0 851900 -1318.7628 -1318.7628 0.92606126 0.79720927 1.3137169 0.66725763 -1318.7628 0 852000 -1318.7628 -1318.7628 0.77422053 0.45573919 2.0008954 -0.13397299 -1318.7628 0 852100 -1318.7628 -1318.7628 0.25800064 0.26806482 0.28697849 0.2189586 -1318.7628 0 852200 -1318.7628 -1318.7628 0.084167318 0.13036851 -0.12655632 0.24868977 -1318.7628 0 852300 -1318.7628 -1318.7628 -6.9560926e-05 -0.00011370067 -0.0001094465 1.4464391e-05 -1318.7628 0 852400 -1318.7628 -1318.7628 -2.0241225e-07 -1.5514549e-07 -2.5170296e-07 -2.003883e-07 -1318.7628 0 852465 -1318.7628 -1318.7628 3.9225974e-08 1.9430385e-08 6.5040763e-08 3.3206773e-08 -1318.7628 0 Loop time of 2.54458 on 1 procs for 950 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.60849759 -1318.76281528 -1318.76281528 Force two-norm initial, final = 19.0562 1.17317e-10 Force max component initial, final = 18.2402 6.59714e-11 Final line search alpha, max atom move = 1 6.59714e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8242 | 1.8242 | 1.8242 | 0.0 | 71.69 Neigh | 0.34614 | 0.34614 | 0.34614 | 0.0 | 13.60 Comm | 0.081298 | 0.081298 | 0.081298 | 0.0 | 3.19 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.05 Other | | 0.2916 | | | 11.46 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: 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 = 232 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 : 852465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852465 -1317.6462 -1317.6462 5624.8172 28.126422 -180.11 17026.435 -1317.6462 0 852500 -1317.7733 -1317.7733 1968.3005 -1008.291 3917.4059 2995.7866 -1317.7733 0 852600 -1317.7811 -1317.7811 -233.8123 -110.61015 -478.7375 -112.08926 -1317.7811 0 852700 -1317.7819 -1317.7819 14.666222 45.592962 -32.570698 30.976401 -1317.7819 0 852800 -1317.7819 -1317.7819 0.61894224 -3.7283896 3.1855771 2.3996393 -1317.7819 0 852900 -1317.7819 -1317.7819 5.0715271 5.1350871 5.9697197 4.1097745 -1317.7819 0 853000 -1317.7819 -1317.7819 0.20001567 0.18717518 0.082132453 0.33073937 -1317.7819 0 853100 -1317.7819 -1317.7819 -0.17342841 -0.11374438 -0.32058893 -0.085951907 -1317.7819 0 853200 -1317.7819 -1317.7819 0.0067853283 -0.0023772474 0.016822719 0.0059105133 -1317.7819 0 853300 -1317.7819 -1317.7819 0.0050544572 0.0056534122 0.005907467 0.0036024924 -1317.7819 0 853400 -1317.7819 -1317.7819 7.5447237e-06 -8.7918274e-05 1.8097965e-05 9.245448e-05 -1317.7819 0 853428 -1317.7819 -1317.7819 2.4733543e-07 -1.1759562e-07 -1.4377455e-07 1.0033765e-06 -1317.7819 0 Loop time of 2.89837 on 1 procs for 963 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.64616118 -1317.78192112 -1317.78192112 Force two-norm initial, final = 18.0068 1.50657e-09 Force max component initial, final = 17.271 1.01775e-09 Final line search alpha, max atom move = 1 1.01775e-09 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.045 | 2.045 | 2.045 | 0.0 | 70.56 Neigh | 0.41904 | 0.41904 | 0.41904 | 0.0 | 14.46 Comm | 0.081556 | 0.081556 | 0.081556 | 0.0 | 2.81 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.04 Other | | 0.3514 | | | 12.12 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: 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 = 213 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 : 853428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853428 -1316.7988 -1316.7988 5050.5347 -292.57684 -51.847866 15496.029 -1316.7988 0 853500 -1316.9094 -1316.9094 20.000396 105.40371 -70.936558 25.534032 -1316.9094 0 853600 -1316.9106 -1316.9106 -17.28615 -40.0363 -4.0412062 -7.7809444 -1316.9106 0 853700 -1316.9106 -1316.9106 4.6102732 3.706316 11.372133 -1.247629 -1316.9106 0 853800 -1316.9106 -1316.9106 0.60396836 3.215988 -0.067696712 -1.3363862 -1316.9106 0 853900 -1316.9106 -1316.9106 0.73709582 1.1785071 0.82161269 0.21116769 -1316.9106 0 854000 -1316.9106 -1316.9106 0.082123558 -0.061727982 -0.029445348 0.337544 -1316.9106 0 854100 -1316.9106 -1316.9106 0.59023472 0.81353381 0.66543205 0.2917383 -1316.9106 0 854200 -1316.9106 -1316.9106 0.010945715 0.067080829 -0.024142612 -0.010101071 -1316.9106 0 854300 -1316.9106 -1316.9106 0.00031476859 -0.0096052367 0.013171974 -0.0026224318 -1316.9106 0 854400 -1316.9106 -1316.9106 7.1176875e-05 0.0086206035 -0.0016743587 -0.0067327142 -1316.9106 0 854404 -1316.9106 -1316.9106 0.001406169 0.011558275 -0.0012310955 -0.0061086722 -1316.9106 0 Loop time of 2.43974 on 1 procs for 976 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 = -1316.79882134 -1316.91061635 -1316.91061635 Force two-norm initial, final = 16.376 1.72692e-05 Force max component initial, final = 15.7281 1.17391e-05 Final line search alpha, max atom move = 1 1.17391e-05 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7945 | 1.7945 | 1.7945 | 0.0 | 73.55 Neigh | 0.29618 | 0.29618 | 0.29618 | 0.0 | 12.14 Comm | 0.066054 | 0.066054 | 0.066054 | 0.0 | 2.71 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.05 Other | | 0.2816 | | | 11.54 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: 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 = 171 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 : 854404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854404 -1316.8443 -1316.8443 344.21962 82.041018 -127.06964 1077.6875 -1316.8443 0 854500 -1316.8449 -1316.8449 -24.602483 -27.017024 -12.817034 -33.97339 -1316.8449 0 854600 -1316.8449 -1316.8449 0.98715111 3.9175255 2.1593055 -3.1153777 -1316.8449 0 854700 -1316.8449 -1316.8449 -0.27605953 -0.23133548 -0.43785844 -0.15898467 -1316.8449 0 854800 -1316.8449 -1316.8449 -0.075234158 -0.037355335 -0.080759458 -0.10758768 -1316.8449 0 854894 -1316.8449 -1316.8449 -0.00042638323 -0.0020781892 -0.00099283939 0.0017918789 -1316.8449 0 Loop time of 1.1894 on 1 procs for 490 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.84428616 -1316.84490088 -1316.84490088 Force two-norm initial, final = 1.14857 5.76281e-06 Force max component initial, final = 1.09445 2.11061e-06 Final line search alpha, max atom move = 1 2.11061e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85922 | 0.85922 | 0.85922 | 0.0 | 72.24 Neigh | 0.18138 | 0.18138 | 0.18138 | 0.0 | 15.25 Comm | 0.033825 | 0.033825 | 0.033825 | 0.0 | 2.84 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.05 Other | | 0.1142 | | | 9.61 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: 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 = 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 : 854894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854894 -1316.0057 -1316.0057 4391.0816 -486.06046 -15.217938 13674.523 -1316.0057 0 854900 -1316.0632 -1316.0632 -416.17552 -130.11032 273.89905 -1392.3153 -1316.0632 0 855000 -1316.0925 -1316.0925 -36.77068 -47.93098 -98.493654 36.112594 -1316.0925 0 855100 -1316.0926 -1316.0926 2.7327066 6.7476905 6.1023352 -4.6519059 -1316.0926 0 855200 -1316.0926 -1316.0926 0.77945716 4.46388 -6.3698352 4.2443267 -1316.0926 0 855300 -1316.0926 -1316.0926 2.4049672 4.5366822 0.98662696 1.6915923 -1316.0926 0 855400 -1316.0926 -1316.0926 -0.73854563 -0.0064059694 0.081353385 -2.2905843 -1316.0926 0 855500 -1316.0926 -1316.0926 1.1969036 2.8416413 1.0632721 -0.31420266 -1316.0926 0 855600 -1316.0926 -1316.0926 0.023763816 0.02730133 0.022651171 0.021338947 -1316.0926 0 855635 -1316.0926 -1316.0926 -0.00022448798 -0.013614143 0.026056477 -0.013115799 -1316.0926 0 Loop time of 2.19699 on 1 procs for 741 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.0057491 -1316.09257386 -1316.09257386 Force two-norm initial, final = 14.4463 3.70996e-05 Force max component initial, final = 13.8879 2.64752e-05 Final line search alpha, max atom move = 1 2.64752e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3887 | 1.3887 | 1.3887 | 0.0 | 63.21 Neigh | 0.47617 | 0.47617 | 0.47617 | 0.0 | 21.67 Comm | 0.11462 | 0.11462 | 0.11462 | 0.0 | 5.22 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.04 Other | | 0.2164 | | | 9.85 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: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 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 : 855635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855635 -1315.394 -1315.394 3676.5139 -627.71544 23.156943 11634.1 -1315.394 0 855700 -1315.4566 -1315.4566 -427.35338 166.84032 -994.94981 -453.95065 -1315.4566 0 855800 -1315.4575 -1315.4575 25.484281 14.536254 49.804831 12.11176 -1315.4575 0 855900 -1315.4576 -1315.4576 -9.4481865 -5.7737952 -17.134777 -5.4359868 -1315.4576 0 856000 -1315.4576 -1315.4576 -0.23492914 -1.8074585 -0.66711859 1.7697897 -1315.4576 0 856100 -1315.4576 -1315.4576 0.28083647 0.53625048 0.56182637 -0.25556744 -1315.4576 0 856200 -1315.4576 -1315.4576 0.11248485 0.42170831 -0.22806773 0.14381398 -1315.4576 0 856300 -1315.4576 -1315.4576 0.014073409 0.0035376238 0.0044474447 0.034235159 -1315.4576 0 856400 -1315.4576 -1315.4576 -0.0046689249 -0.0098905723 -0.0090035914 0.0048873892 -1315.4576 0 856500 -1315.4576 -1315.4576 -6.8829346e-05 -7.6416892e-05 -4.5489479e-05 -8.4581666e-05 -1315.4576 0 856600 -1315.4576 -1315.4576 -1.0769537e-06 -3.8760354e-06 4.960984e-06 -4.3158097e-06 -1315.4576 0 856670 -1315.4576 -1315.4576 -3.6922039e-06 -3.7386228e-06 -2.9809316e-06 -4.3570574e-06 -1315.4576 0 Loop time of 2.77487 on 1 procs for 1035 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.39395074 -1315.45756888 -1315.45756888 Force two-norm initial, final = 12.2974 7.25697e-09 Force max component initial, final = 11.8217 4.42732e-09 Final line search alpha, max atom move = 1 4.42732e-09 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.16 | 2.16 | 2.16 | 0.0 | 77.84 Neigh | 0.29535 | 0.29535 | 0.29535 | 0.0 | 10.64 Comm | 0.094963 | 0.094963 | 0.094963 | 0.0 | 3.42 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.05 Other | | 0.223 | | | 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: 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 = 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 : 856670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856670 -1314.8904 -1314.8904 2987.8064 -683.88777 13.920936 9633.386 -1314.8904 0 856700 -1314.931 -1314.931 377.06339 -1294.9423 1126.8103 1299.3222 -1314.931 0 856800 -1314.9345 -1314.9345 14.386696 17.766458 31.280619 -5.8869884 -1314.9345 0 856900 -1314.9345 -1314.9345 1.8213162 10.221144 -1.2162256 -3.5409696 -1314.9345 0 857000 -1314.9345 -1314.9345 -1.4763267 -0.16645989 -3.8172465 -0.44527357 -1314.9345 0 857100 -1314.9345 -1314.9345 0.31891979 0.65995395 0.79179139 -0.49498596 -1314.9345 0 857200 -1314.9345 -1314.9345 0.36163018 -0.12821355 2.3426324 -1.1295283 -1314.9345 0 857300 -1314.9345 -1314.9345 0.076625819 -0.067465813 -0.041880711 0.33922398 -1314.9345 0 857400 -1314.9345 -1314.9345 0.58242655 1.0727544 1.3452817 -0.67075653 -1314.9345 0 857500 -1314.9345 -1314.9345 -0.055869047 0.065263595 -0.22127407 -0.011596666 -1314.9345 0 857600 -1314.9345 -1314.9345 0.0041260979 0.035378698 -0.016683683 -0.0063167216 -1314.9345 0 857700 -1314.9345 -1314.9345 0.0068132695 -0.0014107718 -0.011306138 0.033156719 -1314.9345 0 857800 -1314.9345 -1314.9345 0.0015852635 -0.00034761106 -0.00025860003 0.0053620017 -1314.9345 0 857829 -1314.9345 -1314.9345 0.0010685541 -0.0018275971 -0.0031433397 0.008176599 -1314.9345 0 Loop time of 3.87926 on 1 procs for 1159 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.89038536 -1314.93452942 -1314.93452942 Force two-norm initial, final = 10.1898 1.00903e-05 Force max component initial, final = 9.79315 8.31221e-06 Final line search alpha, max atom move = 1 8.31221e-06 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.905 | 2.905 | 2.905 | 0.0 | 74.88 Neigh | 0.43011 | 0.43011 | 0.43011 | 0.0 | 11.09 Comm | 0.16143 | 0.16143 | 0.16143 | 0.0 | 4.16 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Modify | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.04 Other | | 0.381 | | | 9.82 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: 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 = 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 : 857829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857829 -1314.4893 -1314.4893 2384.9554 -616.03574 65.464135 7705.4377 -1314.4893 0 857900 -1314.5175 -1314.5175 215.38158 530.2303 -106.52446 222.43889 -1314.5175 0 858000 -1314.5179 -1314.5179 1.7207188 5.3082939 -15.11546 14.969323 -1314.5179 0 858100 -1314.5179 -1314.5179 1.7712373 15.197453 -10.356529 0.47278835 -1314.5179 0 858200 -1314.5179 -1314.5179 0.893055 -0.50693674 0.64997481 2.5361269 -1314.5179 0 858300 -1314.5179 -1314.5179 -0.185238 -0.11481581 -0.22170085 -0.21919733 -1314.5179 0 858400 -1314.5179 -1314.5179 0.07290759 0.024630206 0.11508436 0.079008203 -1314.5179 0 858500 -1314.5179 -1314.5179 0.030984174 0.044744638 -0.0060012889 0.054209172 -1314.5179 0 858533 -1314.5179 -1314.5179 -0.0055347463 0.049260379 -0.016890604 -0.048974015 -1314.5179 0 Loop time of 2.34532 on 1 procs for 704 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 = -1314.48931544 -1314.51793109 -1314.51793109 Force two-norm initial, final = 8.1537 7.29874e-05 Force max component initial, final = 7.8362 5.01134e-05 Final line search alpha, max atom move = 1 5.01134e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.69 | 1.69 | 1.69 | 0.0 | 72.06 Neigh | 0.29023 | 0.29023 | 0.29023 | 0.0 | 12.37 Comm | 0.16042 | 0.16042 | 0.16042 | 0.0 | 6.84 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.04 Other | | 0.2035 | | | 8.68 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: 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 = 174 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 : 858533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858533 -1314.1849 -1314.1849 1817.4624 -459.0473 53.063594 5858.3708 -1314.1849 0 858600 -1314.2013 -1314.2013 48.366843 206.62208 -79.91248 18.390927 -1314.2013 0 858700 -1314.2017 -1314.2017 1.6955018 3.6094244 -0.47138652 1.9484675 -1314.2017 0 858800 -1314.2017 -1314.2017 -0.46447864 -0.27922714 -0.51424619 -0.5999626 -1314.2017 0 858900 -1314.2017 -1314.2017 0.19994257 0.96325739 -0.14030361 -0.22312607 -1314.2017 0 859000 -1314.2017 -1314.2017 -0.404154 -0.12404972 -0.56425844 -0.52415383 -1314.2017 0 859100 -1314.2017 -1314.2017 0.030214235 -0.033842152 0.032045458 0.092439398 -1314.2017 0 859200 -1314.2017 -1314.2017 -0.008555766 0.035507052 -0.015463606 -0.045710744 -1314.2017 0 859208 -1314.2017 -1314.2017 0.051354273 0.073986036 0.044022031 0.036054753 -1314.2017 0 Loop time of 1.22579 on 1 procs for 675 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.18493248 -1314.20168055 -1314.20168055 Force two-norm initial, final = 6.19652 0.000122649 Force max component initial, final = 5.95964 7.52846e-05 Final line search alpha, max atom move = 1 7.52846e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93021 | 0.93021 | 0.93021 | 0.0 | 75.89 Neigh | 0.12906 | 0.12906 | 0.12906 | 0.0 | 10.53 Comm | 0.042765 | 0.042765 | 0.042765 | 0.0 | 3.49 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.07 Other | | 0.1228 | | | 10.02 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: 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 = 126 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 : 859208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859208 -1313.9729 -1313.9729 1207.7976 -397.51974 3.9973039 4016.9151 -1313.9729 0 859300 -1313.9809 -1313.9809 77.31574 38.94559 -0.83130611 193.83294 -1313.9809 0 859400 -1313.981 -1313.981 1.0559923 -0.11607894 -0.43289998 3.7169558 -1313.981 0 859500 -1313.981 -1313.981 0.094816943 -0.26221611 0.17447571 0.37219123 -1313.981 0 859600 -1313.981 -1313.981 0.21952211 0.038075903 0.58661039 0.033880033 -1313.981 0 859700 -1313.981 -1313.981 -0.0028362778 -0.0032592092 -0.0031029614 -0.0021466627 -1313.981 0 859800 -1313.981 -1313.981 0.00027566908 0.001128662 -0.00024839765 -5.3257066e-05 -1313.981 0 859844 -1313.981 -1313.981 -4.749032e-06 -0.00015956022 5.1363547e-05 9.3949573e-05 -1313.981 0 Loop time of 1.68208 on 1 procs for 636 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.97285651 -1313.98097126 -1313.98097126 Force two-norm initial, final = 4.25814 2.02223e-07 Force max component initial, final = 4.08734 1.62387e-07 Final line search alpha, max atom move = 1 1.62387e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1701 | 1.1701 | 1.1701 | 0.0 | 69.56 Neigh | 0.24269 | 0.24269 | 0.24269 | 0.0 | 14.43 Comm | 0.091507 | 0.091507 | 0.091507 | 0.0 | 5.44 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.05 Other | | 0.1768 | | | 10.51 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: 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 = 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 : 859844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859844 -1313.8506 -1313.8506 686.52427 -213.03083 -13.952475 2286.5561 -1313.8506 0 859900 -1313.8532 -1313.8532 -12.924238 -26.454026 -27.963831 15.645143 -1313.8532 0 860000 -1313.8533 -1313.8533 -5.0131076 -2.9411582 -3.0775598 -9.0206046 -1313.8533 0 860100 -1313.8533 -1313.8533 -6.7217769 -7.3753785 -18.112457 5.3225048 -1313.8533 0 860200 -1313.8533 -1313.8533 0.10447871 0.038449911 0.26513834 0.0098478775 -1313.8533 0 860300 -1313.8533 -1313.8533 -0.00054439558 0.0026829979 0.012879049 -0.017195233 -1313.8533 0 860361 -1313.8533 -1313.8533 0.0020266435 -0.005689464 2.7191003e-05 0.011742204 -1313.8533 0 Loop time of 1.29929 on 1 procs for 517 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.85056843 -1313.85328775 -1313.85328775 Force two-norm initial, final = 2.42457 1.37984e-05 Force max component initial, final = 2.32703 1.19501e-05 Final line search alpha, max atom move = 1 1.19501e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98667 | 0.98667 | 0.98667 | 0.0 | 75.94 Neigh | 0.12569 | 0.12569 | 0.12569 | 0.0 | 9.67 Comm | 0.047057 | 0.047057 | 0.047057 | 0.0 | 3.62 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.05 Other | | 0.1391 | | | 10.70 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: 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 = 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 : 860361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860361 -1313.8157 -1313.8157 229.64162 10.910942 -19.672557 697.68648 -1313.8157 0 860400 -1313.8159 -1313.8159 3.6151329 -8.003539 16.162802 2.6861357 -1313.8159 0 860500 -1313.8159 -1313.8159 -0.41117242 0.67328592 1.2452285 -3.1520317 -1313.8159 0 860600 -1313.8159 -1313.8159 0.054017612 0.26047632 0.47207336 -0.57049685 -1313.8159 0 860700 -1313.8159 -1313.8159 0.013941558 -0.017828054 0.016788854 0.042863874 -1313.8159 0 860800 -1313.8159 -1313.8159 -0.00027379854 -0.0017822892 -0.00020201315 0.0011629068 -1313.8159 0 860900 -1313.8159 -1313.8159 -1.3741448e-05 -0.00017607946 -0.00013364657 0.00026850169 -1313.8159 0 861000 -1313.8159 -1313.8159 -6.0243505e-06 0.00010768271 -0.00011274645 -1.3009316e-05 -1313.8159 0 861069 -1313.8159 -1313.8159 4.4299846e-08 1.2247948e-07 1.8024508e-07 -1.6982502e-07 -1313.8159 0 Loop time of 1.36218 on 1 procs for 708 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 = -1313.81568419 -1313.8159291 -1313.8159291 Force two-norm initial, final = 0.735207 8.84954e-10 Force max component initial, final = 0.710106 1.94477e-10 Final line search alpha, max atom move = 1 1.94477e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0463 | 1.0463 | 1.0463 | 0.0 | 76.81 Neigh | 0.12836 | 0.12836 | 0.12836 | 0.0 | 9.42 Comm | 0.07037 | 0.07037 | 0.07037 | 0.0 | 5.17 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.06 Other | | 0.1162 | | | 8.53 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: 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 = 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 : 861069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861069 -1313.8674 -1313.8674 -284.85714 80.16943 -4.4757338 -930.26512 -1313.8674 0 861100 -1313.8678 -1313.8678 -42.191784 0.61203712 16.687114 -143.8745 -1313.8678 0 861200 -1313.8678 -1313.8678 5.8267265 11.029398 1.2460371 5.2047443 -1313.8678 0 861300 -1313.8678 -1313.8678 -1.061123 -1.3554862 2.6531347 -4.4810175 -1313.8678 0 861400 -1313.8678 -1313.8678 -0.11869596 1.4241995 -1.4323204 -0.34796693 -1313.8678 0 861500 -1313.8678 -1313.8678 -0.57855456 -0.22526522 -0.81347347 -0.69692498 -1313.8678 0 861509 -1313.8678 -1313.8678 -0.36810796 -0.30799958 -0.50373962 -0.29258468 -1313.8678 0 Loop time of 1.29976 on 1 procs for 440 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.86738182 -1313.86783374 -1313.86783374 Force two-norm initial, final = 0.984211 0.000759854 Force max component initial, final = 0.946855 0.000512704 Final line search alpha, max atom move = 1 0.000512704 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0271 | 1.0271 | 1.0271 | 0.0 | 79.02 Neigh | 0.11344 | 0.11344 | 0.11344 | 0.0 | 8.73 Comm | 0.058698 | 0.058698 | 0.058698 | 0.0 | 4.52 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.04 Other | | 0.09984 | | | 7.68 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: 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 = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861509 -1314.0063 -1314.0063 -768.48826 215.25499 -46.050563 -2474.6692 -1314.0063 0 861600 -1314.0096 -1314.0096 -5.4076363 30.294058 -14.979407 -31.53756 -1314.0096 0 861700 -1314.0097 -1314.0097 1.2514757 0.37757688 1.5799008 1.7969493 -1314.0097 0 861800 -1314.0097 -1314.0097 0.5056818 0.96327241 -1.5976197 2.1513927 -1314.0097 0 861900 -1314.0097 -1314.0097 0.011616999 0.012513564 0.0061925505 0.016144882 -1314.0097 0 862000 -1314.0097 -1314.0097 0.012081288 0.025701011 -0.012397423 0.022940277 -1314.0097 0 862100 -1314.0097 -1314.0097 3.1117073e-05 4.6362469e-05 2.5963135e-05 2.1025614e-05 -1314.0097 0 862200 -1314.0097 -1314.0097 -1.3264569e-05 -1.65782e-05 -7.8384205e-06 -1.5377087e-05 -1314.0097 0 862226 -1314.0097 -1314.0097 3.32835e-07 8.6243083e-08 6.5577438e-08 8.4668447e-07 -1314.0097 0 Loop time of 1.89282 on 1 procs for 717 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.0063478 -1314.00967106 -1314.00967106 Force two-norm initial, final = 2.62105 1.13324e-09 Force max component initial, final = 2.5187 8.61745e-10 Final line search alpha, max atom move = 1 8.61745e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3882 | 1.3882 | 1.3882 | 0.0 | 73.34 Neigh | 0.15905 | 0.15905 | 0.15905 | 0.0 | 8.40 Comm | 0.080572 | 0.080572 | 0.080572 | 0.0 | 4.26 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.05 Other | | 0.2639 | | | 13.94 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: 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 = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862226 -1314.236 -1314.236 -1217.213 345.25146 7.3002082 -4004.1908 -1314.236 0 862300 -1314.2446 -1314.2446 150.09554 192.00539 261.40829 -3.1270677 -1314.2446 0 862400 -1314.2448 -1314.2448 -0.51833524 -0.28300772 12.408403 -13.680401 -1314.2448 0 862500 -1314.2448 -1314.2448 -13.69441 -4.5415455 -18.960041 -17.581643 -1314.2448 0 862600 -1314.2448 -1314.2448 -1.7334565 -1.657591 -2.7886173 -0.75416115 -1314.2448 0 862700 -1314.2448 -1314.2448 0.81537586 1.6078713 1.0995675 -0.26131128 -1314.2448 0 862800 -1314.2448 -1314.2448 -0.015880548 0.083338409 0.23580214 -0.3667822 -1314.2448 0 862900 -1314.2448 -1314.2448 -0.63567687 -0.97442193 -0.51873794 -0.41387074 -1314.2448 0 863000 -1314.2448 -1314.2448 -0.44061813 -0.27427785 -0.65550476 -0.39207177 -1314.2448 0 863100 -1314.2448 -1314.2448 0.0072450965 0.0088102939 0.017341919 -0.004416923 -1314.2448 0 863200 -1314.2448 -1314.2448 9.51289e-06 -6.6134564e-05 -3.3424521e-05 0.00012809776 -1314.2448 0 863300 -1314.2448 -1314.2448 -8.7761651e-07 5.1192911e-05 3.5846648e-05 -8.9672409e-05 -1314.2448 0 863337 -1314.2448 -1314.2448 8.7308791e-07 1.2030751e-06 1.36522e-06 5.0968642e-08 -1314.2448 0 Loop time of 3.62249 on 1 procs for 1111 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.2359684 -1314.24480001 -1314.24480001 Force two-norm initial, final = 4.23978 2.31655e-09 Force max component initial, final = 4.07498 1.38913e-09 Final line search alpha, max atom move = 1 1.38913e-09 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7434 | 2.7434 | 2.7434 | 0.0 | 75.73 Neigh | 0.39949 | 0.39949 | 0.39949 | 0.0 | 11.03 Comm | 0.16899 | 0.16899 | 0.16899 | 0.0 | 4.67 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.04 Other | | 0.309 | | | 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: 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 = 169 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 : 863337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863337 -1314.5592 -1314.5592 -1759.1865 410.04405 -94.209702 -5593.3937 -1314.5592 0 863400 -1314.576 -1314.576 -289.20308 -84.893466 -295.25505 -487.46071 -1314.576 0 863500 -1314.5764 -1314.5764 -7.1501332 -10.00317 -2.6577989 -8.7894303 -1314.5764 0 863600 -1314.5764 -1314.5764 0.75325161 -1.0994034 3.6812567 -0.32209855 -1314.5764 0 863700 -1314.5764 -1314.5764 -3.9024342 -3.6176571 -3.4693728 -4.6202726 -1314.5764 0 863800 -1314.5764 -1314.5764 -0.047295248 -0.11869789 0.045728424 -0.068916277 -1314.5764 0 863900 -1314.5764 -1314.5764 -0.0040018759 0.00067440239 -0.0024039212 -0.010276109 -1314.5764 0 864000 -1314.5764 -1314.5764 -0.00019889377 -0.00076328603 -7.4053672e-07 0.00016734526 -1314.5764 0 864100 -1314.5764 -1314.5764 -1.6366007e-08 -2.1752903e-07 2.5808688e-07 -8.9655872e-08 -1314.5764 0 864154 -1314.5764 -1314.5764 -2.7421011e-08 3.5814587e-08 -7.1468906e-08 -4.6608713e-08 -1314.5764 0 Loop time of 2.66902 on 1 procs for 817 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.55915727 -1314.57644698 -1314.57644698 Force two-norm initial, final = 5.91325 9.68844e-11 Force max component initial, final = 5.69126 7.27028e-11 Final line search alpha, max atom move = 1 7.27028e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0745 | 2.0745 | 2.0745 | 0.0 | 77.73 Neigh | 0.22544 | 0.22544 | 0.22544 | 0.0 | 8.45 Comm | 0.10032 | 0.10032 | 0.10032 | 0.0 | 3.76 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.04 Other | | 0.2675 | | | 10.02 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: 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 = 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 : 864154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864154 -1314.9807 -1314.9807 -2198.9874 523.51228 -48.880233 -7071.5943 -1314.9807 0 864200 -1315.007 -1315.007 30.993835 39.497822 79.992034 -26.50835 -1315.007 0 864300 -1315.009 -1315.009 3.1274183 14.814607 -7.8511731 2.4188207 -1315.009 0 864400 -1315.009 -1315.009 -1.1411641 -18.333369 -0.1745086 15.084385 -1315.009 0 864500 -1315.009 -1315.009 -1.0812552 -3.2412014 0.34383168 -0.34639596 -1315.009 0 864600 -1315.009 -1315.009 -0.073403281 -0.64443649 -0.28156326 0.7057899 -1315.009 0 864700 -1315.009 -1315.009 0.11129422 0.12703053 0.16580538 0.041046763 -1315.009 0 864800 -1315.009 -1315.009 0.091479193 0.21243776 0.099496856 -0.037497035 -1315.009 0 864830 -1315.009 -1315.009 0.16176423 0.20015323 0.15894706 0.1261924 -1315.009 0 Loop time of 2.5239 on 1 procs for 676 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.98066508 -1315.00901608 -1315.00901608 Force two-norm initial, final = 7.47862 0.000390163 Force max component initial, final = 7.19348 0.000203531 Final line search alpha, max atom move = 1 0.000203531 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9038 | 1.9038 | 1.9038 | 0.0 | 75.43 Neigh | 0.32808 | 0.32808 | 0.32808 | 0.0 | 13.00 Comm | 0.09679 | 0.09679 | 0.09679 | 0.0 | 3.83 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.04 Other | | 0.1941 | | | 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: 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 = 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 : 864830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864830 -1315.5063 -1315.5063 -2685.6051 528.91325 -17.233776 -8568.4947 -1315.5063 0 864900 -1315.5473 -1315.5473 94.40878 157.21334 78.858293 47.154706 -1315.5473 0 865000 -1315.5487 -1315.5487 -23.300454 -57.815797 -17.725713 5.6401478 -1315.5487 0 865100 -1315.5487 -1315.5487 17.025919 18.986061 6.5844096 25.507287 -1315.5487 0 865200 -1315.5487 -1315.5487 3.5505317 -2.5536801 6.0392792 7.165996 -1315.5487 0 865300 -1315.5487 -1315.5487 0.016556451 0.10587264 -0.0044345643 -0.051768723 -1315.5487 0 865325 -1315.5487 -1315.5487 -0.01645929 0.002171967 -0.14391728 0.092367443 -1315.5487 0 Loop time of 2.20306 on 1 procs for 495 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.5062601 -1315.54873227 -1315.54873227 Force two-norm initial, final = 9.05559 0.000174878 Force max component initial, final = 8.71337 0.000146299 Final line search alpha, max atom move = 1 0.000146299 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5202 | 1.5202 | 1.5202 | 0.0 | 69.01 Neigh | 0.43083 | 0.43083 | 0.43083 | 0.0 | 19.56 Comm | 0.12695 | 0.12695 | 0.12695 | 0.0 | 5.76 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.03 Other | | 0.1242 | | | 5.64 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: 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 = 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 : 865325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865325 -1316.142 -1316.142 -3164.9272 520.60232 -6.5138099 -10008.87 -1316.142 0 865400 -1316.2007 -1316.2007 20.291725 -776.88321 118.51906 719.23932 -1316.2007 0 865500 -1316.2014 -1316.2014 -3.2774524 67.909927 -70.38101 -7.3612747 -1316.2014 0 865600 -1316.2014 -1316.2014 -1.9392333 1.8240421 -6.2384305 -1.4033116 -1316.2014 0 865700 -1316.2014 -1316.2014 -1.4802867 -2.2241109 -3.7484598 1.5317107 -1316.2014 0 865800 -1316.2014 -1316.2014 0.99199813 2.0069066 0.71506621 0.2540216 -1316.2014 0 865900 -1316.2014 -1316.2014 0.27201305 0.52226646 -0.33983854 0.63361124 -1316.2014 0 866000 -1316.2014 -1316.2014 1.4556463 1.4489161 1.9369538 0.98106894 -1316.2014 0 866100 -1316.2014 -1316.2014 0.17857475 0.2864526 0.30677737 -0.057505711 -1316.2014 0 866152 -1316.2014 -1316.2014 0.16554229 -0.033254393 0.62284828 -0.092967019 -1316.2014 0 Loop time of 2.66406 on 1 procs for 827 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.14201363 -1316.20139954 -1316.20139954 Force two-norm initial, final = 10.5763 0.000705001 Force max component initial, final = 10.1741 0.000632874 Final line search alpha, max atom move = 1 0.000632874 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9608 | 1.9608 | 1.9608 | 0.0 | 73.60 Neigh | 0.34997 | 0.34997 | 0.34997 | 0.0 | 13.14 Comm | 0.099536 | 0.099536 | 0.099536 | 0.0 | 3.74 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.04 Other | | 0.2526 | | | 9.48 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: 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 = 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 : 866152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866152 -1316.8927 -1316.8927 -3670.7177 389.82594 8.1892107 -11410.168 -1316.8927 0 866200 -1316.9677 -1316.9677 -439.85099 27.864617 -713.01114 -634.40644 -1316.9677 0 866300 -1316.9717 -1316.9717 0.40719984 27.860693 -35.230042 8.5909484 -1316.9717 0 866400 -1316.9717 -1316.9717 -75.413246 -96.124794 -53.19123 -76.923714 -1316.9717 0 866500 -1316.9717 -1316.9717 -2.3705586 -2.8294654 -3.4065239 -0.87568655 -1316.9717 0 866600 -1316.9717 -1316.9717 -0.53962431 -2.2200295 -0.46404673 1.0652033 -1316.9717 0 866700 -1316.9717 -1316.9717 -0.21879018 0.048994515 -1.5542877 0.84892262 -1316.9717 0 866800 -1316.9717 -1316.9717 0.0019879114 -0.066659324 0.095822659 -0.023199601 -1316.9717 0 866900 -1316.9717 -1316.9717 -0.0056795898 0.027925808 -0.036929324 -0.0080352537 -1316.9717 0 867000 -1316.9717 -1316.9717 -2.2611268e-05 -2.5156782e-05 -1.2059046e-05 -3.0617975e-05 -1316.9717 0 867044 -1316.9717 -1316.9717 -2.10581e-06 -1.1998554e-05 -4.5284036e-06 1.0209528e-05 -1316.9717 0 Loop time of 3.02999 on 1 procs for 892 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.89274965 -1316.97169378 -1316.97169378 Force two-norm initial, final = 12.0521 2.05538e-08 Force max component initial, final = 11.5932 1.21839e-08 Final line search alpha, max atom move = 1 1.21839e-08 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1066 | 2.1066 | 2.1066 | 0.0 | 69.52 Neigh | 0.55786 | 0.55786 | 0.55786 | 0.0 | 18.41 Comm | 0.10728 | 0.10728 | 0.10728 | 0.0 | 3.54 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.04 Other | | 0.2569 | | | 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: 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 = 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 : 867044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867044 -1317.7605 -1317.7605 -4177.2233 180.29368 70.273852 -12782.238 -1317.7605 0 867100 -1317.8558 -1317.8558 21.484884 37.933691 73.485435 -46.964473 -1317.8558 0 867200 -1317.8607 -1317.8607 -303.91444 -263.22302 -245.84882 -402.67147 -1317.8607 0 867300 -1317.8608 -1317.8608 -6.4091178 -8.1078824 3.1765442 -14.296015 -1317.8608 0 867400 -1317.8608 -1317.8608 -1.2555319 0.004499857 -3.9545307 0.18343523 -1317.8608 0 867500 -1317.8608 -1317.8608 2.321373 2.5358728 2.4716379 1.9566083 -1317.8608 0 867600 -1317.8608 -1317.8608 -0.0034778175 -0.010627936 0.022223349 -0.022028865 -1317.8608 0 867610 -1317.8608 -1317.8608 -0.0084872108 -0.00081768599 -0.0089411172 -0.015702829 -1317.8608 0 Loop time of 2.54979 on 1 procs for 566 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 = -1317.76049801 -1317.86080916 -1317.86080916 Force two-norm initial, final = 13.4937 3.02231e-05 Force max component initial, final = 12.9805 1.59468e-05 Final line search alpha, max atom move = 1 1.59468e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6013 | 1.6013 | 1.6013 | 0.0 | 62.80 Neigh | 0.70472 | 0.70472 | 0.70472 | 0.0 | 27.64 Comm | 0.093145 | 0.093145 | 0.093145 | 0.0 | 3.65 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.03 Other | | 0.1497 | | | 5.87 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: 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 = 272 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 : 867610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867610 -1318.7403 -1318.7403 -4547.0476 -104.72678 180.51953 -13716.936 -1318.7403 0 867700 -1318.8593 -1318.8593 44.378379 10.98311 -7.8452729 129.9973 -1318.8593 0 867800 -1318.86 -1318.86 2.2454796 -47.130776 23.830504 30.036711 -1318.86 0 867900 -1318.8601 -1318.8601 -0.93089183 -0.2519192 2.3270246 -4.8677809 -1318.8601 0 868000 -1318.8601 -1318.8601 -0.57722743 -0.86819584 -1.4301151 0.56662869 -1318.8601 0 868100 -1318.8601 -1318.8601 -0.14901286 0.22974767 -0.06863165 -0.60815459 -1318.8601 0 868200 -1318.8601 -1318.8601 0.042512031 -0.29542352 0.35105579 0.071903818 -1318.8601 0 868273 -1318.8601 -1318.8601 0.13884177 0.15047973 0.21597228 0.050073288 -1318.8601 0 Loop time of 2.64177 on 1 procs for 663 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.7402606 -1318.860066 -1318.860066 Force two-norm initial, final = 14.4973 0.000292748 Force max component initial, final = 13.9216 0.000219074 Final line search alpha, max atom move = 1 0.000219074 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8705 | 1.8705 | 1.8705 | 0.0 | 70.80 Neigh | 0.47171 | 0.47171 | 0.47171 | 0.0 | 17.86 Comm | 0.093157 | 0.093157 | 0.093157 | 0.0 | 3.53 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.03 Other | | 0.2054 | | | 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: 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 = 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 : 868273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868273 -1319.8099 -1319.8099 -4863.3079 -574.99536 347.25365 -14362.182 -1319.8099 0 868300 -1319.9316 -1319.9316 -281.48259 -122.32422 -354.82731 -367.29623 -1319.9316 0 868400 -1319.9441 -1319.9441 85.094981 -27.328846 186.01891 96.594874 -1319.9441 0 868500 -1319.9443 -1319.9443 -60.49895 -82.674036 -221.4166 122.59379 -1319.9443 0 868600 -1319.9443 -1319.9443 18.256339 -42.941738 79.996012 17.714742 -1319.9443 0 868700 -1319.9443 -1319.9443 0.94540046 1.6163323 0.89230688 0.32756214 -1319.9443 0 868800 -1319.9443 -1319.9443 -0.29026411 -0.3854667 -0.081005756 -0.40431988 -1319.9443 0 868900 -1319.9443 -1319.9443 -0.087399722 -0.058111971 -0.072522159 -0.13156504 -1319.9443 0 869000 -1319.9443 -1319.9443 0.0035777396 0.019338989 -0.0061789685 -0.0024268019 -1319.9443 0 869100 -1319.9443 -1319.9443 0.00038016657 -5.856921e-05 0.00061327203 0.00058579688 -1319.9443 0 869200 -1319.9443 -1319.9443 -0.00018113897 -0.00031024073 -0.00018373369 -4.9442501e-05 -1319.9443 0 869300 -1319.9443 -1319.9443 -6.0611355e-06 3.1574477e-05 1.6320302e-05 -6.6078185e-05 -1319.9443 0 869400 -1319.9443 -1319.9443 -5.9635138e-08 4.8975655e-07 -6.5361796e-07 -1.5043996e-08 -1319.9443 0 869404 -1319.9443 -1319.9443 -5.529417e-09 -1.3829743e-07 1.5633328e-07 -3.4624108e-08 -1319.9443 0 Loop time of 3.62741 on 1 procs for 1131 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 = -1319.80988028 -1319.94434577 -1319.94434577 Force two-norm initial, final = 15.2026 2.89819e-10 Force max component initial, final = 14.5675 1.58475e-10 Final line search alpha, max atom move = 1 1.58475e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.646 | 2.646 | 2.646 | 0.0 | 72.94 Neigh | 0.54132 | 0.54132 | 0.54132 | 0.0 | 14.92 Comm | 0.1761 | 0.1761 | 0.1761 | 0.0 | 4.85 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.01 Modify | 0.0014532 | 0.0014532 | 0.0014532 | 0.0 | 0.04 Other | | 0.2622 | | | 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: 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 = 273 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 : 869404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869404 -1320.9246 -1320.9246 -4993.2247 -1139.0867 583.49849 -14424.086 -1320.9246 0 869500 -1321.0601 -1321.0601 -31.594528 288.52107 -502.17233 118.86767 -1321.0601 0 869600 -1321.0619 -1321.0619 -23.933021 -59.156689 7.1270913 -19.769467 -1321.0619 0 869700 -1321.0619 -1321.0619 -8.8842788 -6.7108485 -2.6284761 -17.313512 -1321.0619 0 869800 -1321.062 -1321.062 12.820107 29.787967 4.3340073 4.3383483 -1321.062 0 869900 -1321.062 -1321.062 -2.1091094 -0.49677611 -4.269174 -1.5613782 -1321.062 0 870000 -1321.062 -1321.062 -0.4701928 -0.61348954 -0.44772627 -0.34936259 -1321.062 0 870097 -1321.062 -1321.062 0.0044882329 0.013852254 -0.0079626925 0.0075751367 -1321.062 0 Loop time of 1.92684 on 1 procs for 693 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 = -1320.92462895 -1321.06195588 -1321.06195588 Force two-norm initial, final = 15.3133 2.96543e-05 Force max component initial, final = 14.621 1.4031e-05 Final line search alpha, max atom move = 1 1.4031e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2961 | 1.2961 | 1.2961 | 0.0 | 67.27 Neigh | 0.42445 | 0.42445 | 0.42445 | 0.0 | 22.03 Comm | 0.063843 | 0.063843 | 0.063843 | 0.0 | 3.31 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.05 Other | | 0.1413 | | | 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: 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 = 258 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 : 870097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870097 -1322.0035 -1322.0035 -4676.5292 -1839.3978 1120.8368 -13311.027 -1322.0035 0 870100 -1322.0203 -1322.0203 2006.5591 -694.85395 -9113.1982 15827.73 -1322.0203 0 870200 -1322.1213 -1322.1213 -83.372577 -109.956 -131.2556 -8.9061321 -1322.1213 0 870300 -1322.1238 -1322.1238 -1.5627635 -0.50723986 36.888073 -41.069124 -1322.1238 0 870400 -1322.1239 -1322.1239 2.4837672 2.3875578 1.7585943 3.3051495 -1322.1239 0 870500 -1322.1239 -1322.1239 6.2445738 1.1632945 16.798916 0.77151106 -1322.1239 0 870600 -1322.1239 -1322.1239 0.026091086 0.014334514 0.059399893 0.0045388513 -1322.1239 0 870700 -1322.1239 -1322.1239 -2.371195e-05 0.00052547922 -0.00034918743 -0.00024742765 -1322.1239 0 870800 -1322.1239 -1322.1239 1.8515536e-05 1.574252e-05 4.0255315e-05 -4.5122526e-07 -1322.1239 0 870900 -1322.1239 -1322.1239 1.6679478e-07 -4.3259894e-08 2.9265798e-07 2.5098624e-07 -1322.1239 0 870968 -1322.1239 -1322.1239 1.4873996e-10 -4.0896336e-08 6.1092357e-08 -1.9749801e-08 -1322.1239 0 Loop time of 2.75168 on 1 procs for 871 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.00345379 -1322.12388057 -1322.12388057 Force two-norm initial, final = 14.269 7.9764e-11 Force max component initial, final = 13.4843 6.18503e-11 Final line search alpha, max atom move = 1 6.18503e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0142 | 2.0142 | 2.0142 | 0.0 | 73.20 Neigh | 0.35597 | 0.35597 | 0.35597 | 0.0 | 12.94 Comm | 0.084368 | 0.084368 | 0.084368 | 0.0 | 3.07 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.04 Other | | 0.2957 | | | 10.75 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: 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 = 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 : 870968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870968 -1322.9271 -1322.9271 -4032.1091 -2632.5336 1686.6015 -11150.395 -1322.9271 0 871000 -1323.0037 -1323.0037 -584.757 458.11797 88.845953 -2301.2349 -1323.0037 0 871100 -1323.0096 -1323.0096 -68.406537 -90.589308 -118.27796 3.6476587 -1323.0096 0 871200 -1323.0097 -1323.0097 -23.184889 8.7455292 15.029038 -93.329233 -1323.0097 0 871300 -1323.0098 -1323.0098 -15.85636 -0.49065199 -8.7207018 -38.357728 -1323.0098 0 871400 -1323.0098 -1323.0098 -0.2247774 -0.37936172 -0.17248618 -0.12248429 -1323.0098 0 871500 -1323.0098 -1323.0098 -0.24112649 -1.3555857 -0.46676224 1.0989685 -1323.0098 0 871594 -1323.0098 -1323.0098 0.04324502 0.075496972 0.06204281 -0.0078047227 -1323.0098 0 Loop time of 1.97821 on 1 procs for 626 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.92713694 -1323.00976443 -1323.00976443 Force two-norm initial, final = 12.2276 0.000133191 Force max component initial, final = 11.2892 7.64039e-05 Final line search alpha, max atom move = 1 7.64039e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3736 | 1.3736 | 1.3736 | 0.0 | 69.43 Neigh | 0.3926 | 0.3926 | 0.3926 | 0.0 | 19.85 Comm | 0.07988 | 0.07988 | 0.07988 | 0.0 | 4.04 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.04 Other | | 0.1312 | | | 6.63 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 = 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 : 871594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871594 -1323.5617 -1323.5617 -2838.3025 -3474.3183 2462.8342 -7503.4234 -1323.5617 0 871600 -1323.5867 -1323.5867 -1001.0136 -1743.8089 -488.83587 -770.39607 -1323.5867 0 871700 -1323.5985 -1323.5985 20.159478 22.456498 24.15193 13.870006 -1323.5985 0 871800 -1323.5987 -1323.5987 8.4058652 8.2821902 6.1049724 10.830433 -1323.5987 0 871900 -1323.5987 -1323.5987 -11.455356 -11.046893 -16.857125 -6.4620482 -1323.5987 0 872000 -1323.5987 -1323.5987 -0.35779649 -3.6505084 0.078087941 2.499031 -1323.5987 0 872100 -1323.5987 -1323.5987 -0.55784754 -1.4599846 -0.64388011 0.43032214 -1323.5987 0 872200 -1323.5987 -1323.5987 0.074572393 0.13173755 0.033858865 0.058120764 -1323.5987 0 872300 -1323.5987 -1323.5987 0.072010764 0.071043887 0.082665651 0.062322755 -1323.5987 0 872400 -1323.5987 -1323.5987 -0.00072518578 -0.0042404708 0.0035898554 -0.001524942 -1323.5987 0 872500 -1323.5987 -1323.5987 -8.4202158e-07 -6.8979485e-06 1.0688347e-05 -6.3164633e-06 -1323.5987 0 872543 -1323.5987 -1323.5987 1.791528e-07 2.3232036e-07 1.9281532e-07 1.1232272e-07 -1323.5987 0 Loop time of 3.37129 on 1 procs for 949 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.56174296 -1323.59871161 -1323.59871161 Force two-norm initial, final = 9.04296 8.71987e-10 Force max component initial, final = 7.59348 2.35073e-10 Final line search alpha, max atom move = 1 2.35073e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6834 | 2.6834 | 2.6834 | 0.0 | 79.60 Neigh | 0.29318 | 0.29318 | 0.29318 | 0.0 | 8.70 Comm | 0.13433 | 0.13433 | 0.13433 | 0.0 | 3.98 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.04 Other | | 0.2588 | | | 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: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 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 : 872543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872543 -1323.8198 -1323.8198 -1074.2808 -3585.4113 3235.5378 -2872.9689 -1323.8198 0 872600 -1323.8258 -1323.8258 249.60545 209.58987 435.37459 103.85188 -1323.8258 0 872700 -1323.826 -1323.826 13.789002 3.8524526 23.795427 13.719128 -1323.826 0 872800 -1323.826 -1323.826 -2.9607918 2.6538716 0.18178714 -11.718034 -1323.826 0 872900 -1323.826 -1323.826 -0.041484691 0.39428648 -0.14126674 -0.37747382 -1323.826 0 873000 -1323.826 -1323.826 0.27680265 0.41986313 0.22223288 0.18831193 -1323.826 0 873100 -1323.826 -1323.826 0.095085804 0.16591111 -0.10585324 0.22519954 -1323.826 0 873200 -1323.826 -1323.826 0.0010595639 -0.014752745 0.0052802061 0.01265123 -1323.826 0 873296 -1323.826 -1323.826 4.1371695e-05 0.00024140266 0.00019817443 -0.000315462 -1323.826 0 Loop time of 2.70981 on 1 procs for 753 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.81979381 -1323.82596648 -1323.82596648 Force two-norm initial, final = 5.76009 4.50312e-07 Force max component initial, final = 3.62739 3.19167e-07 Final line search alpha, max atom move = 1 3.19167e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.011 | 2.011 | 2.011 | 0.0 | 74.21 Neigh | 0.34277 | 0.34277 | 0.34277 | 0.0 | 12.65 Comm | 0.091773 | 0.091773 | 0.091773 | 0.0 | 3.39 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.03 Other | | 0.2631 | | | 9.71 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: 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 = 148 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873296 -1323.72 -1323.72 510.00261 -3566.23 3714.0583 1382.1796 -1323.72 0 873300 -1323.7212 -1323.7212 -1235.5599 -1773.5419 -494.89274 -1438.2452 -1323.7212 0 873400 -1323.7222 -1323.7222 -12.217961 -0.9927001 -7.1289117 -28.532272 -1323.7222 0 873500 -1323.7222 -1323.7222 0.43575006 0.64912527 -0.46332995 1.1214549 -1323.7222 0 873600 -1323.7222 -1323.7222 -0.21315711 -1.6156249 2.6148943 -1.6387407 -1323.7222 0 873700 -1323.7222 -1323.7222 0.026793879 0.016869279 -0.0040061425 0.067518502 -1323.7222 0 873800 -1323.7222 -1323.7222 -0.071399938 -0.11857865 -0.035827288 -0.059793875 -1323.7222 0 873900 -1323.7222 -1323.7222 -0.025982191 -0.016086964 -0.044010837 -0.017848772 -1323.7222 0 873904 -1323.7222 -1323.7222 -0.031265286 -0.03687205 -0.032921694 -0.024002115 -1323.7222 0 Loop time of 2.12213 on 1 procs for 608 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.72004932 -1323.72219596 -1323.72219596 Force two-norm initial, final = 5.41163 6.08631e-05 Force max component initial, final = 3.75715 3.73118e-05 Final line search alpha, max atom move = 1 3.73118e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5955 | 1.5955 | 1.5955 | 0.0 | 75.19 Neigh | 0.20413 | 0.20413 | 0.20413 | 0.0 | 9.62 Comm | 0.095775 | 0.095775 | 0.095775 | 0.0 | 4.51 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.04 Other | | 0.2257 | | | 10.64 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: 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 = 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 : 873904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873904 -1323.3775 -1323.3775 1686.2902 -3225.4651 3819.4286 4464.9072 -1323.3775 0 874000 -1323.39 -1323.39 -221.97446 -52.256497 -98.781608 -514.88526 -1323.39 0 874100 -1323.3901 -1323.3901 -3.2112687 -2.0784554 -13.119153 5.5638022 -1323.3901 0 874200 -1323.3901 -1323.3901 0.87150545 -1.1713616 2.884818 0.9010599 -1323.3901 0 874300 -1323.3901 -1323.3901 -0.22483002 -0.17794963 -0.27679378 -0.21974666 -1323.3901 0 874400 -1323.3901 -1323.3901 0.0017341693 -0.0047234284 0.013621214 -0.0036952779 -1323.3901 0 874454 -1323.3901 -1323.3901 -0.0020378894 0.0019936086 -0.0044599864 -0.0036472903 -1323.3901 0 Loop time of 2.23347 on 1 procs for 550 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.37745782 -1323.39013785 -1323.39013785 Force two-norm initial, final = 6.93239 6.33084e-06 Force max component initial, final = 4.51692 4.51172e-06 Final line search alpha, max atom move = 1 4.51172e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6747 | 1.6747 | 1.6747 | 0.0 | 74.98 Neigh | 0.28441 | 0.28441 | 0.28441 | 0.0 | 12.73 Comm | 0.083413 | 0.083413 | 0.083413 | 0.0 | 3.73 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.03 Other | | 0.1901 | | | 8.51 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: 60034 ave 60034 max 60034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60034 Ave neighs/atom = 517.534 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 : 874454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874454 -1322.9273 -1322.9273 2399.3968 -2619.1345 3640.6012 6176.7239 -1322.9273 0 874500 -1322.9477 -1322.9477 -66.347609 -80.587011 -39.102022 -79.353795 -1322.9477 0 874600 -1322.9493 -1322.9493 30.234848 15.965304 16.492533 58.246706 -1322.9493 0 874700 -1322.9493 -1322.9493 -46.599608 -14.757062 -65.124613 -59.91715 -1322.9493 0 874800 -1322.9493 -1322.9493 -1.0716981 1.1413812 -3.5169099 -0.83956557 -1322.9493 0 874900 -1322.9493 -1322.9493 0.42407975 0.46266845 0.14457771 0.66499309 -1322.9493 0 875000 -1322.9493 -1322.9493 0.12685157 0.086208529 0.2009839 0.093362275 -1322.9493 0 875100 -1322.9493 -1322.9493 0.04358129 0.14551738 0.0025356361 -0.017309142 -1322.9493 0 875200 -1322.9493 -1322.9493 -0.0052106139 0.030804119 -0.019716211 -0.026719749 -1322.9493 0 875300 -1322.9493 -1322.9493 -1.6403261e-05 -1.3147074e-05 -8.1003824e-06 -2.7962325e-05 -1322.9493 0 875400 -1322.9493 -1322.9493 -3.6863704e-07 -2.2158988e-07 -5.422647e-07 -3.4205652e-07 -1322.9493 0 875402 -1322.9493 -1322.9493 -6.0053781e-09 -3.324716e-08 2.1411727e-08 -6.1807009e-09 -1322.9493 0 Loop time of 2.39276 on 1 procs for 948 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 = -1322.92726429 -1322.94932576 -1322.94932576 Force two-norm initial, final = 7.96462 8.7859e-11 Force max component initial, final = 6.24966 3.3654e-11 Final line search alpha, max atom move = 1 3.3654e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7681 | 1.7681 | 1.7681 | 0.0 | 73.89 Neigh | 0.29767 | 0.29767 | 0.29767 | 0.0 | 12.44 Comm | 0.11139 | 0.11139 | 0.11139 | 0.0 | 4.66 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.05 Other | | 0.2141 | | | 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 875402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875402 -1322.4707 -1322.4707 2511.6212 -2173.8331 3148.1188 6560.5777 -1322.4707 0 875500 -1322.4942 -1322.4942 -20.149764 -16.327366 0.43298116 -44.554908 -1322.4942 0 875600 -1322.4944 -1322.4944 -3.0733458 -4.9097451 -3.790287 -0.52000547 -1322.4944 0 875700 -1322.4944 -1322.4944 -0.79161079 2.8034681 -11.243653 6.0653526 -1322.4944 0 875800 -1322.4944 -1322.4944 -0.27393303 -0.41888791 -0.44510689 0.042195712 -1322.4944 0 875900 -1322.4944 -1322.4944 0.030155338 0.037569649 0.046457068 0.0064392974 -1322.4944 0 876000 -1322.4944 -1322.4944 -0.02208448 -0.025053372 -0.029047774 -0.012152294 -1322.4944 0 876100 -1322.4944 -1322.4944 0.0093183566 0.012572148 0.014074648 0.0013082737 -1322.4944 0 876200 -1322.4944 -1322.4944 -8.1885042e-05 -0.00013397882 -3.0123661e-05 -8.155264e-05 -1322.4944 0 876265 -1322.4944 -1322.4944 1.8838303e-06 2.5084938e-06 1.2951623e-06 1.8478346e-06 -1322.4944 0 Loop time of 2.48716 on 1 procs for 863 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 = -1322.47067532 -1322.49442403 -1322.49442403 Force two-norm initial, final = 7.94697 3.4223e-09 Force max component initial, final = 6.63954 2.53967e-09 Final line search alpha, max atom move = 1 2.53967e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9015 | 1.9015 | 1.9015 | 0.0 | 76.45 Neigh | 0.29904 | 0.29904 | 0.29904 | 0.0 | 12.02 Comm | 0.066784 | 0.066784 | 0.066784 | 0.0 | 2.69 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.05 Other | | 0.2184 | | | 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: 59893 ave 59893 max 59893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59893 Ave neighs/atom = 516.319 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 : 876265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876265 -1322.0685 -1322.0685 2133.7896 -1728.0696 2460.9743 5668.4643 -1322.0685 0 876300 -1322.0859 -1322.0859 -41.760394 221.92903 -243.97604 -103.23418 -1322.0859 0 876400 -1322.087 -1322.087 -5.5982394 -22.961065 -6.2032732 12.36962 -1322.087 0 876500 -1322.0871 -1322.0871 -12.739247 -14.425408 -17.532928 -6.2594054 -1322.0871 0 876600 -1322.0871 -1322.0871 -2.1807256 -1.7005369 -3.4781131 -1.3635267 -1322.0871 0 876700 -1322.0871 -1322.0871 -0.055077536 0.023369723 0.027787078 -0.21638941 -1322.0871 0 876800 -1322.0871 -1322.0871 0.13205396 0.10088959 0.16439247 0.13087982 -1322.0871 0 876900 -1322.0871 -1322.0871 0.042569671 0.17230317 0.10594062 -0.15053478 -1322.0871 0 877000 -1322.0871 -1322.0871 -0.010623788 -0.016354985 -0.0024804961 -0.013035884 -1322.0871 0 877100 -1322.0871 -1322.0871 -0.00012445675 -0.00015135383 0.00010451936 -0.00032653577 -1322.0871 0 877178 -1322.0871 -1322.0871 -1.1431771e-07 6.5298626e-07 -4.0636532e-07 -5.8957409e-07 -1322.0871 0 Loop time of 2.11929 on 1 procs for 913 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.06854514 -1322.08709758 -1322.08709758 Force two-norm initial, final = 6.74024 3.64877e-09 Force max component initial, final = 5.73807 8.77534e-10 Final line search alpha, max atom move = 1 8.77534e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6298 | 1.6298 | 1.6298 | 0.0 | 76.90 Neigh | 0.20531 | 0.20531 | 0.20531 | 0.0 | 9.69 Comm | 0.079405 | 0.079405 | 0.079405 | 0.0 | 3.75 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.06 Other | | 0.2032 | | | 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: 59845 ave 59845 max 59845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59845 Ave neighs/atom = 515.905 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 : 877178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877178 -1321.7513 -1321.7513 1695.2451 -1241.6598 1820.3725 4507.0227 -1321.7513 0 877200 -1321.7619 -1321.7619 -281.64628 241.87822 -1183.8812 97.064185 -1321.7619 0 877300 -1321.763 -1321.763 -19.398648 -38.294514 0.58623441 -20.487663 -1321.763 0 877400 -1321.763 -1321.763 7.6963695 12.094098 -3.1731985 14.168209 -1321.763 0 877500 -1321.763 -1321.763 1.1315865 1.0633694 1.7502123 0.58117776 -1321.763 0 877600 -1321.763 -1321.763 -0.31234159 -0.29837688 -0.40719179 -0.23145611 -1321.763 0 877700 -1321.763 -1321.763 -0.012711665 0.0092412906 -0.045310367 -0.0020659196 -1321.763 0 877800 -1321.763 -1321.763 -0.0026146683 -0.004595947 -0.012545152 0.0092970935 -1321.763 0 877900 -1321.763 -1321.763 -1.0399395e-05 -0.00033161478 0.00033665218 -3.6235588e-05 -1321.763 0 878000 -1321.763 -1321.763 2.7500456e-07 -2.4842458e-07 1.0081593e-06 6.5278996e-08 -1321.763 0 878012 -1321.763 -1321.763 1.7825219e-07 3.3670284e-07 -2.821854e-07 4.8023912e-07 -1321.763 0 Loop time of 2.94388 on 1 procs for 834 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.75129595 -1321.76304052 -1321.76304052 Force two-norm initial, final = 5.27495 6.66962e-10 Force max component initial, final = 4.56331 4.86224e-10 Final line search alpha, max atom move = 1 4.86224e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2543 | 2.2543 | 2.2543 | 0.0 | 76.57 Neigh | 0.35022 | 0.35022 | 0.35022 | 0.0 | 11.90 Comm | 0.10734 | 0.10734 | 0.10734 | 0.0 | 3.65 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.03 Other | | 0.2308 | | | 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: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 Neighbor list builds = 157 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 : 878012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878012 -1321.5381 -1321.5381 1199.0834 -750.02133 1229.332 3117.9395 -1321.5381 0 878100 -1321.5435 -1321.5435 -5.1967614 9.3873639 -25.478684 0.50103566 -1321.5435 0 878200 -1321.5436 -1321.5436 -7.6038351 22.10182 -17.478827 -27.434499 -1321.5436 0 878300 -1321.5436 -1321.5436 -1.8652102 0.014581317 -2.9314597 -2.6787521 -1321.5436 0 878396 -1321.5436 -1321.5436 -0.0093337497 -0.11497651 -0.22364749 0.31062275 -1321.5436 0 Loop time of 1.35639 on 1 procs for 384 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.53806654 -1321.54357408 -1321.54357408 Force two-norm initial, final = 3.60857 0.000594376 Force max component initial, final = 3.15742 0.000314551 Final line search alpha, max atom move = 1 0.000314551 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88498 | 0.88498 | 0.88498 | 0.0 | 65.25 Neigh | 0.34965 | 0.34965 | 0.34965 | 0.0 | 25.78 Comm | 0.043904 | 0.043904 | 0.043904 | 0.0 | 3.24 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.04 Other | | 0.07726 | | | 5.70 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: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878396 -1321.4373 -1321.4373 528.16634 -408.87113 541.83817 1451.532 -1321.4373 0 878400 -1321.4376 -1321.4376 -1173.4957 -1979.5172 -1705.3454 164.37559 -1321.4376 0 878500 -1321.4385 -1321.4385 -12.511071 -27.139068 -19.152623 8.7584789 -1321.4385 0 878600 -1321.4386 -1321.4386 0.28501292 -0.66939302 0.34724752 1.1771843 -1321.4386 0 878700 -1321.4386 -1321.4386 0.18800272 -0.39201499 -1.3075973 2.2636204 -1321.4386 0 878800 -1321.4386 -1321.4386 0.14019934 0.049634099 0.20621546 0.16474845 -1321.4386 0 878873 -1321.4386 -1321.4386 -0.055644675 0.10876218 0.011960671 -0.28765688 -1321.4386 0 Loop time of 1.06772 on 1 procs for 477 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.43729432 -1321.43855145 -1321.43855145 Force two-norm initial, final = 1.68676 0.000316189 Force max component initial, final = 1.47009 0.000291332 Final line search alpha, max atom move = 1 0.000291332 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78736 | 0.78736 | 0.78736 | 0.0 | 73.74 Neigh | 0.15028 | 0.15028 | 0.15028 | 0.0 | 14.08 Comm | 0.036497 | 0.036497 | 0.036497 | 0.0 | 3.42 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.06 Other | | 0.09277 | | | 8.69 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: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 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 : 878873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878873 -1321.4512 -1321.4512 -77.234494 -2.6640476 -64.606026 -164.43341 -1321.4512 0 878900 -1321.4512 -1321.4512 7.6799021 8.4000936 5.9247935 8.7148191 -1321.4512 0 879000 -1321.4512 -1321.4512 -0.54159211 -1.7493224 3.9472234 -3.8226774 -1321.4512 0 879100 -1321.4512 -1321.4512 0.30251439 0.43252045 -0.0067916098 0.48181433 -1321.4512 0 879200 -1321.4512 -1321.4512 -0.00027001616 -0.00054999861 -0.0012392656 0.00097921571 -1321.4512 0 879300 -1321.4512 -1321.4512 2.1268653e-08 2.3508869e-07 -1.8781555e-07 1.6532819e-08 -1321.4512 0 879400 -1321.4512 -1321.4512 2.0042484e-08 1.0521066e-07 -3.949763e-08 -5.5855749e-09 -1321.4512 0 879440 -1321.4512 -1321.4512 9.5127002e-09 -9.3858561e-09 2.1808073e-08 1.6115884e-08 -1321.4512 0 Loop time of 1.15445 on 1 procs for 567 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.45119839 -1321.45121189 -1321.45121189 Force two-norm initial, final = 0.184493 3.48256e-11 Force max component initial, final = 0.166545 2.2088e-11 Final line search alpha, max atom move = 1 2.2088e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96676 | 0.96676 | 0.96676 | 0.0 | 83.74 Neigh | 0.029102 | 0.029102 | 0.029102 | 0.0 | 2.52 Comm | 0.038134 | 0.038134 | 0.038134 | 0.0 | 3.30 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.07 Other | | 0.1195 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879440 -1321.5793 -1321.5793 -676.8206 396.17354 -658.83204 -1767.8033 -1321.5793 0 879500 -1321.5811 -1321.5811 24.647788 20.999764 127.90013 -74.956527 -1321.5811 0 879600 -1321.5811 -1321.5811 -8.7121662 -16.55849 -5.3514066 -4.2266017 -1321.5811 0 879700 -1321.5811 -1321.5811 -0.46111532 0.067646523 -0.39969505 -1.0512974 -1321.5811 0 879800 -1321.5811 -1321.5811 -0.357653 -0.69513327 0.47717904 -0.85500476 -1321.5811 0 879900 -1321.5811 -1321.5811 -0.010992271 -0.064648891 0.015942836 0.015729243 -1321.5811 0 880000 -1321.5811 -1321.5811 0.00021068084 -6.6197188e-06 0.00013321438 0.00050544787 -1321.5811 0 880100 -1321.5811 -1321.5811 1.068604e-06 8.5451104e-07 9.4922946e-07 1.4020716e-06 -1321.5811 0 880178 -1321.5811 -1321.5811 -9.4611243e-08 -2.4579718e-08 -2.2769068e-07 -3.1563332e-08 -1321.5811 0 Loop time of 1.75042 on 1 procs for 738 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.5792886 -1321.58109913 -1321.58109913 Force two-norm initial, final = 2.02473 3.26128e-10 Force max component initial, final = 1.79049 2.30598e-10 Final line search alpha, max atom move = 1 2.30598e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2627 | 1.2627 | 1.2627 | 0.0 | 72.14 Neigh | 0.24842 | 0.24842 | 0.24842 | 0.0 | 14.19 Comm | 0.062415 | 0.062415 | 0.062415 | 0.0 | 3.57 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.05 Other | | 0.1758 | | | 10.04 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 880178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880178 -1321.8178 -1321.8178 -1205.3703 850.46472 -1237.8593 -3228.7164 -1321.8178 0 880200 -1321.8233 -1321.8233 -306.69396 -134.45714 -47.438948 -738.18579 -1321.8233 0 880300 -1321.8241 -1321.8241 -49.756653 -83.869453 -52.348796 -13.051709 -1321.8241 0 880400 -1321.8241 -1321.8241 2.9106852 3.0157925 2.1880574 3.5282058 -1321.8241 0 880500 -1321.8241 -1321.8241 -0.048737691 -0.46395644 0.70309176 -0.3853484 -1321.8241 0 880600 -1321.8241 -1321.8241 0.22037281 0.099335207 0.032478858 0.52930437 -1321.8241 0 880611 -1321.8241 -1321.8241 0.082060756 -0.0051013275 0.3163793 -0.065095708 -1321.8241 0 Loop time of 0.911057 on 1 procs for 433 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 = -1321.81783577 -1321.82410142 -1321.82410142 Force two-norm initial, final = 3.74073 0.000407404 Force max component initial, final = 3.26992 0.000320383 Final line search alpha, max atom move = 1 0.000320383 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63382 | 0.63382 | 0.63382 | 0.0 | 69.57 Neigh | 0.16946 | 0.16946 | 0.16946 | 0.0 | 18.60 Comm | 0.030283 | 0.030283 | 0.030283 | 0.0 | 3.32 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.05 Other | | 0.07689 | | | 8.44 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: 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 = 140 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 : 880611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880611 -1322.1568 -1322.1568 -1651.3823 1280.7469 -1790.9248 -4443.969 -1322.1568 0 880700 -1322.1691 -1322.1691 -13.193377 -20.435222 -20.077328 0.93241839 -1322.1691 0 880800 -1322.1692 -1322.1692 1.3671709 1.466759 3.6210435 -0.98628967 -1322.1692 0 880900 -1322.1692 -1322.1692 0.49638337 1.394579 -2.1917759 2.286347 -1322.1692 0 881000 -1322.1692 -1322.1692 -0.92162613 1.0611183 -1.3523492 -2.4736475 -1322.1692 0 881098 -1322.1692 -1322.1692 0.046361888 0.11978813 0.27457733 -0.25527979 -1322.1692 0 Loop time of 1.00411 on 1 procs for 487 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 = -1322.15683606 -1322.16920545 -1322.16920545 Force two-norm initial, final = 5.21185 0.000446235 Force max component initial, final = 4.5001 0.000278008 Final line search alpha, max atom move = 1 0.000278008 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71061 | 0.71061 | 0.71061 | 0.0 | 70.77 Neigh | 0.16745 | 0.16745 | 0.16745 | 0.0 | 16.68 Comm | 0.043798 | 0.043798 | 0.043798 | 0.0 | 4.36 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.06 Other | | 0.08157 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 172 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 : 881098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881098 -1322.5742 -1322.5742 -2025.8726 1659.7413 -2342.0852 -5395.2739 -1322.5742 0 881100 -1322.5755 -1322.5755 -840.15869 -1495.4863 -932.10889 -92.880862 -1322.5755 0 881200 -1322.5927 -1322.5927 67.743529 -33.665232 -86.656868 323.55269 -1322.5927 0 881300 -1322.5927 -1322.5927 -11.51108 -15.612354 -32.613746 13.692862 -1322.5927 0 881400 -1322.5927 -1322.5927 -2.3092203 0.20792257 -0.52112791 -6.6144556 -1322.5927 0 881500 -1322.5927 -1322.5927 -0.79235042 -1.4861278 -0.22261664 -0.66830679 -1322.5927 0 881580 -1322.5927 -1322.5927 -0.30126353 -0.27902007 -0.33530473 -0.28946578 -1322.5927 0 Loop time of 1.13607 on 1 procs for 482 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.5741577 -1322.59273469 -1322.59273469 Force two-norm initial, final = 6.41628 0.000797038 Force max component initial, final = 5.46247 0.00033943 Final line search alpha, max atom move = 1 0.00033943 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78076 | 0.78076 | 0.78076 | 0.0 | 68.72 Neigh | 0.22825 | 0.22825 | 0.22825 | 0.0 | 20.09 Comm | 0.036189 | 0.036189 | 0.036189 | 0.0 | 3.19 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.05 Other | | 0.09021 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 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 : 881580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881580 -1323.0321 -1323.0321 -2266.5148 2075.3103 -2862.2283 -6012.6265 -1323.0321 0 881600 -1323.0517 -1323.0517 755.16691 863.88683 -957.07843 2358.6923 -1323.0517 0 881700 -1323.0545 -1323.0545 -25.324878 -16.619083 -50.056985 -9.2985643 -1323.0545 0 881800 -1323.0545 -1323.0545 1.3525306 5.2928964 -5.4386002 4.2032958 -1323.0545 0 881900 -1323.0545 -1323.0545 -0.46848873 -0.62066676 0.36118401 -1.1459834 -1323.0545 0 882000 -1323.0545 -1323.0545 -0.4856486 0.23910949 -0.58387228 -1.112183 -1323.0545 0 882100 -1323.0545 -1323.0545 -0.32395828 -0.52038215 0.17345272 -0.62494541 -1323.0545 0 882200 -1323.0545 -1323.0545 -0.094720241 -0.55722593 -0.53854776 0.81161296 -1323.0545 0 882300 -1323.0545 -1323.0545 -1.8324817 -1.9144475 -3.6338569 0.050859234 -1323.0545 0 882400 -1323.0545 -1323.0545 -0.12632288 -0.070398739 -0.16660015 -0.14196975 -1323.0545 0 882415 -1323.0545 -1323.0545 0.074032582 0.043278573 0.0556662 0.12315298 -1323.0545 0 Loop time of 2.67658 on 1 procs for 835 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.03212488 -1323.05451183 -1323.05451183 Force two-norm initial, final = 7.29736 0.000161828 Force max component initial, final = 6.08621 0.000124667 Final line search alpha, max atom move = 1 0.000124667 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0301 | 2.0301 | 2.0301 | 0.0 | 75.85 Neigh | 0.33233 | 0.33233 | 0.33233 | 0.0 | 12.42 Comm | 0.11639 | 0.11639 | 0.11639 | 0.0 | 4.35 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.04 Other | | 0.1964 | | | 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: 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 = 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 : 882415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882415 -1323.4671 -1323.4671 -2039.2274 2590.7493 -3300.503 -5407.9284 -1323.4671 0 882500 -1323.4861 -1323.4861 31.838917 49.93761 23.036732 22.54241 -1323.4861 0 882600 -1323.4866 -1323.4866 -0.75646191 -2.198661 -2.364819 2.2940942 -1323.4866 0 882700 -1323.4866 -1323.4866 12.483649 23.053277 1.7125923 12.685077 -1323.4866 0 882800 -1323.4866 -1323.4866 0.38540197 0.54821556 0.26873123 0.33925912 -1323.4866 0 882900 -1323.4866 -1323.4866 -0.1857896 -0.18800618 -0.16165805 -0.20770457 -1323.4866 0 883000 -1323.4866 -1323.4866 -0.057313183 0.039843682 -0.12212573 -0.089657503 -1323.4866 0 883100 -1323.4866 -1323.4866 -0.013245181 -0.013363547 -0.051806292 0.025434297 -1323.4866 0 883200 -1323.4866 -1323.4866 0.00058254233 -0.00087564079 0.0018613383 0.00076192947 -1323.4866 0 883300 -1323.4866 -1323.4866 2.6373437e-05 -8.9470536e-06 5.0205187e-05 3.7862177e-05 -1323.4866 0 883400 -1323.4866 -1323.4866 2.1543524e-06 1.2991736e-05 1.1234252e-05 -1.776293e-05 -1323.4866 0 883431 -1323.4866 -1323.4866 7.4664016e-08 -1.9297304e-06 7.9069594e-08 2.0746529e-06 -1323.4866 0 Loop time of 2.41314 on 1 procs for 1016 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.46714263 -1323.48662179 -1323.48662179 Force two-norm initial, final = 7.13855 3.34889e-09 Force max component initial, final = 5.47283 2.09967e-09 Final line search alpha, max atom move = 1 2.09967e-09 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8147 | 1.8147 | 1.8147 | 0.0 | 75.20 Neigh | 0.21581 | 0.21581 | 0.21581 | 0.0 | 8.94 Comm | 0.073485 | 0.073485 | 0.073485 | 0.0 | 3.05 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.06 Other | | 0.3075 | | | 12.74 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: 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 = 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 : 883431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883431 -1323.7785 -1323.7785 -1431.2648 3091.988 -3583.3785 -3802.404 -1323.7785 0 883500 -1323.7885 -1323.7885 -144.87264 -333.22045 -42.556754 -58.840709 -1323.7885 0 883600 -1323.7886 -1323.7886 -33.247512 -26.743195 -115.03994 42.040596 -1323.7886 0 883700 -1323.7886 -1323.7886 -3.1226951 -11.277486 -0.25654931 2.16595 -1323.7886 0 883800 -1323.7886 -1323.7886 -1.7814725 -0.97138679 -3.6301709 -0.74285972 -1323.7886 0 883900 -1323.7886 -1323.7886 -2.6080511 -3.3334578 1.2264735 -5.717169 -1323.7886 0 883995 -1323.7886 -1323.7886 0.035839027 0.070355977 0.0046645188 0.032496584 -1323.7886 0 Loop time of 1.50014 on 1 procs for 564 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.77848326 -1323.78862865 -1323.78862865 Force two-norm initial, final = 6.26305 9.31875e-05 Force max component initial, final = 3.84724 7.1157e-05 Final line search alpha, max atom move = 1 7.1157e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0138 | 1.0138 | 1.0138 | 0.0 | 67.58 Neigh | 0.27319 | 0.27319 | 0.27319 | 0.0 | 18.21 Comm | 0.049065 | 0.049065 | 0.049065 | 0.0 | 3.27 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.05 Other | | 0.1631 | | | 10.88 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 = 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 : 883995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883995 -1323.8404 -1323.8404 -246.41009 3553.041 -3609.5657 -682.70556 -1323.8404 0 884000 -1323.8414 -1323.8414 -226.65751 168.69734 -936.66624 87.996373 -1323.8414 0 884100 -1323.8416 -1323.8416 -0.39269277 -0.78840974 -1.6940903 1.3044218 -1323.8416 0 884200 -1323.8416 -1323.8416 -0.18023017 -0.17147275 -0.20226646 -0.16695129 -1323.8416 0 884300 -1323.8416 -1323.8416 -0.25739 0.12265981 0.17963034 -1.0744602 -1323.8416 0 884400 -1323.8416 -1323.8416 -0.12459995 0.16929221 -0.30417237 -0.23891969 -1323.8416 0 884496 -1323.8416 -1323.8416 0.0056157449 -0.05037798 0.0084613574 0.058763857 -1323.8416 0 Loop time of 1.22339 on 1 procs for 501 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.84036897 -1323.84163542 -1323.84163542 Force two-norm initial, final = 5.17493 7.98019e-05 Force max component initial, final = 3.65161 5.9449e-05 Final line search alpha, max atom move = 1 5.9449e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97162 | 0.97162 | 0.97162 | 0.0 | 79.42 Neigh | 0.076102 | 0.076102 | 0.076102 | 0.0 | 6.22 Comm | 0.045388 | 0.045388 | 0.045388 | 0.0 | 3.71 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.06 Other | | 0.1294 | | | 10.58 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: 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 = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884496 -1323.5412 -1323.5412 1452.6715 3781.1558 -3317.6323 3894.4909 -1323.5412 0 884500 -1323.5461 -1323.5461 -5768.5768 -5028.1354 -8484.3935 -3793.2017 -1323.5461 0 884600 -1323.5512 -1323.5512 -10.423124 -12.395656 -9.3006093 -9.5731058 -1323.5512 0 884700 -1323.5512 -1323.5512 -0.70170614 0.29345049 -0.16357584 -2.2349931 -1323.5512 0 884800 -1323.5512 -1323.5512 -0.0183131 -0.014296119 0.80316024 -0.84380342 -1323.5512 0 884900 -1323.5512 -1323.5512 -0.16958855 -0.18004151 -0.17555128 -0.15317285 -1323.5512 0 884984 -1323.5512 -1323.5512 0.072967302 0.10889408 0.072018596 0.03798923 -1323.5512 0 Loop time of 1.26749 on 1 procs for 488 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.5412268 -1323.55118335 -1323.55118335 Force two-norm initial, final = 6.55747 0.000168717 Force max component initial, final = 3.93977 0.000110151 Final line search alpha, max atom move = 1 0.000110151 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88404 | 0.88404 | 0.88404 | 0.0 | 69.75 Neigh | 0.20698 | 0.20698 | 0.20698 | 0.0 | 16.33 Comm | 0.058119 | 0.058119 | 0.058119 | 0.0 | 4.59 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.05 Other | | 0.1176 | | | 9.28 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 = 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 : 884984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884984 -1322.8537 -1322.8537 3374.3355 3660.1837 -2721.6632 9184.486 -1322.8537 0 885000 -1322.8953 -1322.8953 160.61485 112.9351 119.17675 249.73271 -1322.8953 0 885100 -1322.9019 -1322.9019 8.7618907 12.871505 13.189772 0.22439501 -1322.9019 0 885200 -1322.9019 -1322.9019 9.1724142 24.148082 18.41979 -15.05063 -1322.9019 0 885300 -1322.902 -1322.902 6.4393852 -0.44894395 11.418759 8.3483403 -1322.902 0 885400 -1322.902 -1322.902 -0.81179923 -3.7782856 0.9191364 0.42375146 -1322.902 0 885500 -1322.902 -1322.902 -0.53629415 -1.6494592 -0.2083832 0.24895997 -1322.902 0 885600 -1322.902 -1322.902 0.022818674 0.18840564 0.46259674 -0.58254636 -1322.902 0 885700 -1322.902 -1322.902 1.2029191 2.1080361 -0.49868981 1.9994111 -1322.902 0 885800 -1322.902 -1322.902 0.081380005 0.12230879 0.0078348599 0.11399636 -1322.902 0 885826 -1322.902 -1322.902 0.019903775 0.0077463565 0.043364606 0.0086003625 -1322.902 0 Loop time of 1.62065 on 1 procs for 842 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.85372857 -1322.90195449 -1322.90195449 Force two-norm initial, final = 10.7877 7.15475e-05 Force max component initial, final = 9.2925 4.38971e-05 Final line search alpha, max atom move = 1 4.38971e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1933 | 1.1933 | 1.1933 | 0.0 | 73.63 Neigh | 0.20781 | 0.20781 | 0.20781 | 0.0 | 12.82 Comm | 0.054811 | 0.054811 | 0.054811 | 0.0 | 3.38 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.06 Other | | 0.1635 | | | 10.09 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: 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 = 163 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 : 885826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885826 -1321.8685 -1321.8685 5050.9456 3119.1026 -1986.751 14020.485 -1321.8685 0 885900 -1321.9708 -1321.9708 501.07425 522.98233 623.67872 356.56169 -1321.9708 0 886000 -1321.9718 -1321.9718 -33.002939 -2.4341789 -64.348821 -32.225816 -1321.9718 0 886100 -1321.9719 -1321.9719 -3.4834759 -17.14317 0.78775466 5.9049875 -1321.9719 0 886200 -1321.9719 -1321.9719 -6.8339514 -23.087438 8.347188 -5.7616037 -1321.9719 0 886300 -1321.9719 -1321.9719 -0.1791252 -2.0670272 1.1588263 0.37082531 -1321.9719 0 886400 -1321.9719 -1321.9719 -0.0089063217 0.027903598 -0.052390207 -0.0022323567 -1321.9719 0 886419 -1321.9719 -1321.9719 0.00348081 -0.0010103895 0.0093629836 0.0020898359 -1321.9719 0 Loop time of 2.07429 on 1 procs for 593 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.86850623 -1321.97187208 -1321.97187208 Force two-norm initial, final = 15.3304 1.23803e-05 Force max component initial, final = 14.1897 9.48152e-06 Final line search alpha, max atom move = 1 9.48152e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3304 | 1.3304 | 1.3304 | 0.0 | 64.14 Neigh | 0.51261 | 0.51261 | 0.51261 | 0.0 | 24.71 Comm | 0.061787 | 0.061787 | 0.061787 | 0.0 | 2.98 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.04 Other | | 0.1686 | | | 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: 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 = 231 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 : 886419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886419 -1320.7403 -1320.7403 6041.5966 2268.2555 -1318.3633 17174.898 -1320.7403 0 886500 -1320.8833 -1320.8833 71.79161 107.30089 181.79741 -73.723476 -1320.8833 0 886600 -1320.8874 -1320.8874 -24.770463 38.909163 -135.38645 22.165897 -1320.8874 0 886700 -1320.8875 -1320.8875 1.0313682 -1.7398656 2.4955426 2.3384278 -1320.8875 0 886800 -1320.8875 -1320.8875 -2.4883726 6.2973043 -12.338088 -1.4243341 -1320.8875 0 886900 -1320.8875 -1320.8875 -1.2049991 -1.4755156 -0.44469469 -1.6947869 -1320.8875 0 887000 -1320.8875 -1320.8875 0.020138551 0.060132954 0.015531209 -0.015248511 -1320.8875 0 887100 -1320.8875 -1320.8875 -0.0026404401 -0.0060141533 -0.0099520999 0.0080449328 -1320.8875 0 887106 -1320.8875 -1320.8875 0.00081533422 -0.003155222 -0.00088018188 0.0064814066 -1320.8875 0 Loop time of 1.64668 on 1 procs for 687 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.74025578 -1320.88746279 -1320.88746279 Force two-norm initial, final = 18.3908 7.84148e-06 Force max component initial, final = 17.3903 6.56192e-06 Final line search alpha, max atom move = 1 6.56192e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1179 | 1.1179 | 1.1179 | 0.0 | 67.89 Neigh | 0.29333 | 0.29333 | 0.29333 | 0.0 | 17.81 Comm | 0.073213 | 0.073213 | 0.073213 | 0.0 | 4.45 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.05 Other | | 0.1612 | | | 9.79 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: 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 = 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 : 887106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887106 -1319.602 -1319.602 6357.8369 1418.2042 -794.91954 18450.226 -1319.602 0 887200 -1319.7646 -1319.7646 -385.76417 141.18073 -274.58777 -1023.8855 -1319.7646 0 887300 -1319.7661 -1319.7661 30.885183 42.504466 -9.6267991 59.777881 -1319.7661 0 887400 -1319.7662 -1319.7662 -5.5422086 -2.2561217 1.540098 -15.910602 -1319.7662 0 887500 -1319.7663 -1319.7663 -8.1966578 -0.92864299 -15.032796 -8.6285344 -1319.7663 0 887600 -1319.7663 -1319.7663 -0.23814991 -0.90090259 0.22478547 -0.038332617 -1319.7663 0 887700 -1319.7663 -1319.7663 0.28566833 0.56315077 -0.086904463 0.38075868 -1319.7663 0 887800 -1319.7663 -1319.7663 -0.25727541 -0.36923552 -0.1232118 -0.27937891 -1319.7663 0 887900 -1319.7663 -1319.7663 -0.015989685 -0.012754593 -0.019284921 -0.01592954 -1319.7663 0 887901 -1319.7663 -1319.7663 0.0068686312 0.0015477675 0.014294925 0.0047632009 -1319.7663 0 Loop time of 2.30565 on 1 procs for 795 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.60200689 -1319.76625881 -1319.76625881 Force two-norm initial, final = 19.6063 2.48687e-05 Force max component initial, final = 18.6924 1.44914e-05 Final line search alpha, max atom move = 1 1.44914e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6448 | 1.6448 | 1.6448 | 0.0 | 71.34 Neigh | 0.36632 | 0.36632 | 0.36632 | 0.0 | 15.89 Comm | 0.077918 | 0.077918 | 0.077918 | 0.0 | 3.38 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.05 Other | | 0.2154 | | | 9.34 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: 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 = 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 : 887901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887901 -1318.5337 -1318.5337 6091.1761 517.35016 -445.17119 18201.349 -1318.5337 0 888000 -1318.6891 -1318.6891 57.764097 31.811685 84.100676 57.379931 -1318.6891 0 888100 -1318.6905 -1318.6905 -27.51775 -22.737474 -42.142123 -17.673652 -1318.6905 0 888200 -1318.6906 -1318.6906 -11.351182 -6.2569048 -27.207213 -0.5894264 -1318.6906 0 888300 -1318.6906 -1318.6906 -4.7585409 23.590638 -32.534525 -5.3317352 -1318.6906 0 888400 -1318.6906 -1318.6906 2.1984794 0.47670353 1.6226824 4.4960523 -1318.6906 0 888500 -1318.6906 -1318.6906 -1.9521618 -1.7364556 -0.68452038 -3.4355094 -1318.6906 0 888600 -1318.6906 -1318.6906 -0.20618489 -0.075573593 -0.17237356 -0.37060753 -1318.6906 0 888700 -1318.6906 -1318.6906 0.026369846 0.054859367 -0.0022640299 0.026514199 -1318.6906 0 888729 -1318.6906 -1318.6906 -0.00049233059 0.00052962702 0.00096529285 -0.0029719116 -1318.6906 0 Loop time of 2.66038 on 1 procs for 828 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.53365561 -1318.69060878 -1318.69060878 Force two-norm initial, final = 19.2766 4.39133e-06 Force max component initial, final = 18.4519 3.01262e-06 Final line search alpha, max atom move = 1 3.01262e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8943 | 1.8943 | 1.8943 | 0.0 | 71.20 Neigh | 0.4397 | 0.4397 | 0.4397 | 0.0 | 16.53 Comm | 0.091895 | 0.091895 | 0.091895 | 0.0 | 3.45 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.04 Other | | 0.2332 | | | 8.76 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: 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 = 247 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 : 888729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888729 -1317.5693 -1317.5693 5654.7196 41.178493 -209.53567 17132.516 -1317.5693 0 888800 -1317.7047 -1317.7047 -313.89286 -1161.0551 -499.08027 718.45677 -1317.7047 0 888900 -1317.7061 -1317.7061 3.9261777 75.99042 122.55246 -186.76434 -1317.7061 0 889000 -1317.7064 -1317.7064 -6.1774464 -34.522237 9.3905795 6.599318 -1317.7064 0 889100 -1317.7064 -1317.7064 1.0891399 0.38127524 0.43847283 2.4476716 -1317.7064 0 889200 -1317.7064 -1317.7064 0.58581755 1.1501518 0.79197604 -0.18467514 -1317.7064 0 889300 -1317.7064 -1317.7064 -0.091644893 -0.17816414 -0.13896973 0.042199191 -1317.7064 0 889400 -1317.7064 -1317.7064 -0.047346419 0.020342359 -0.015608184 -0.14677343 -1317.7064 0 889417 -1317.7064 -1317.7064 0.056021391 -0.059659891 0.10232869 0.12539537 -1317.7064 0 Loop time of 2.22499 on 1 procs for 688 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.56932112 -1317.7064308 -1317.7064308 Force two-norm initial, final = 18.1183 0.000214827 Force max component initial, final = 17.3793 0.000127197 Final line search alpha, max atom move = 1 0.000127197 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5971 | 1.5971 | 1.5971 | 0.0 | 71.78 Neigh | 0.31528 | 0.31528 | 0.31528 | 0.0 | 14.17 Comm | 0.094797 | 0.094797 | 0.094797 | 0.0 | 4.26 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.04 Other | | 0.2167 | | | 9.74 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: 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 = 215 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 : 889417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889417 -1316.7233 -1316.7233 5058.096 -283.3527 -78.219349 15535.86 -1316.7233 0 889500 -1316.8345 -1316.8345 195.41571 -539.96547 1164.1121 -37.899483 -1316.8345 0 889600 -1316.8355 -1316.8355 25.018376 19.589036 24.107989 31.358101 -1316.8355 0 889700 -1316.8355 -1316.8355 -7.1801984 -10.790758 -22.485342 11.735504 -1316.8355 0 889800 -1316.8355 -1316.8355 -0.33308869 -0.72278374 -0.47355775 0.19707541 -1316.8355 0 889893 -1316.8355 -1316.8355 0.010381964 0.00078947348 0.02849065 0.0018657671 -1316.8355 0 Loop time of 1.42502 on 1 procs for 476 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.72329802 -1316.83550625 -1316.83550625 Force two-norm initial, final = 16.4172 0.000121505 Force max component initial, final = 15.7693 2.89336e-05 Final line search alpha, max atom move = 1 2.89336e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8565 | 0.8565 | 0.8565 | 0.0 | 60.10 Neigh | 0.40212 | 0.40212 | 0.40212 | 0.0 | 28.22 Comm | 0.06991 | 0.06991 | 0.06991 | 0.0 | 4.91 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.04 Other | | 0.09578 | | | 6.72 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: 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 = 217 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 : 889893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889893 -1316.8026 -1316.8026 170.8885 40.641794 -63.105718 535.12941 -1316.8026 0 889900 -1316.8027 -1316.8027 41.137407 38.692238 33.401623 51.31836 -1316.8027 0 890000 -1316.8027 -1316.8027 0.151144 20.783371 -18.120003 -2.2099352 -1316.8027 0 890100 -1316.8027 -1316.8027 0.38825189 1.3572171 0.39861626 -0.59107775 -1316.8027 0 890200 -1316.8027 -1316.8027 -0.79578137 -1.3941098 0.13301396 -1.1262483 -1316.8027 0 890300 -1316.8027 -1316.8027 0.034391942 0.018713911 0.06556002 0.018901894 -1316.8027 0 890400 -1316.8027 -1316.8027 0.00072374267 -0.00088500854 0.0015281823 0.0015280542 -1316.8027 0 890461 -1316.8027 -1316.8027 0.00045276381 -0.0010872771 -0.0022487634 0.004694332 -1316.8027 0 Loop time of 1.66305 on 1 procs for 568 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.80256646 -1316.80271878 -1316.80271878 Force two-norm initial, final = 0.570295 5.43538e-06 Force max component initial, final = 0.543483 4.7676e-06 Final line search alpha, max atom move = 1 4.7676e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4215 | 1.4215 | 1.4215 | 0.0 | 85.47 Neigh | 0.068479 | 0.068479 | 0.068479 | 0.0 | 4.12 Comm | 0.034978 | 0.034978 | 0.034978 | 0.0 | 2.10 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.04 Other | | 0.1373 | | | 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: 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 = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890461 -1315.9654 -1315.9654 4385.1257 -482.57083 -26.352925 13664.301 -1315.9654 0 890500 -1316.0468 -1316.0468 -399.27714 -64.480828 -1253.6868 120.33625 -1316.0468 0 890600 -1316.0519 -1316.0519 -41.933572 -89.135322 42.338932 -79.004325 -1316.0519 0 890700 -1316.052 -1316.052 36.304583 2.4495004 69.634178 36.83007 -1316.052 0 890800 -1316.052 -1316.052 -2.7352343 -2.9222683 -3.9911899 -1.2922448 -1316.052 0 890900 -1316.052 -1316.052 -0.24854408 0.68960039 -1.0044773 -0.43075535 -1316.052 0 890998 -1316.052 -1316.052 0.094824281 0.15527301 0.19056118 -0.061361346 -1316.052 0 Loop time of 1.6795 on 1 procs for 537 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.96538551 -1316.05203023 -1316.05203023 Force two-norm initial, final = 14.435 0.00033798 Force max component initial, final = 13.8779 0.000193629 Final line search alpha, max atom move = 1 0.000193629 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2349 | 1.2349 | 1.2349 | 0.0 | 73.53 Neigh | 0.25819 | 0.25819 | 0.25819 | 0.0 | 15.37 Comm | 0.055149 | 0.055149 | 0.055149 | 0.0 | 3.28 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.04 Other | | 0.1305 | | | 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: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 168 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890998 -1315.3556 -1315.3556 3678.6703 -622.77334 42.136809 11616.647 -1315.3556 0 891000 -1315.3601 -1315.3601 363.79548 1481.2432 1410.7018 -1800.5586 -1315.3601 0 891100 -1315.4186 -1315.4186 7.4520409 -69.635012 107.75846 -15.76733 -1315.4186 0 891200 -1315.419 -1315.419 -0.89700616 25.027653 -13.864386 -13.854286 -1315.419 0 891300 -1315.419 -1315.419 -35.587607 -11.354175 -32.006083 -63.402562 -1315.419 0 891400 -1315.419 -1315.419 -0.024712112 0.014481339 -0.024982057 -0.063635619 -1315.419 0 891500 -1315.419 -1315.419 -0.058444889 -0.069933101 -0.031986842 -0.073414724 -1315.419 0 891600 -1315.419 -1315.419 0.007092141 0.011970909 0.0043797549 0.0049257595 -1315.419 0 891700 -1315.419 -1315.419 -0.00019742676 -0.00016907989 -0.00024324406 -0.00017995633 -1315.419 0 891790 -1315.419 -1315.419 8.5255175e-09 -6.4384189e-08 1.0444078e-07 -1.4480042e-08 -1315.419 0 Loop time of 1.68588 on 1 procs for 792 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.35560135 -1315.41900983 -1315.41900983 Force two-norm initial, final = 12.2785 1.9394e-10 Force max component initial, final = 11.8043 1.0617e-10 Final line search alpha, max atom move = 1 1.0617e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2552 | 1.2552 | 1.2552 | 0.0 | 74.45 Neigh | 0.25221 | 0.25221 | 0.25221 | 0.0 | 14.96 Comm | 0.052842 | 0.052842 | 0.052842 | 0.0 | 3.13 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.06 Other | | 0.1245 | | | 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: 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 = 184 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 : 891790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891790 -1314.8539 -1314.8539 3010.4088 -626.68588 31.49836 9626.4139 -1314.8539 0 891800 -1314.889 -1314.889 970.05186 2091.1341 -984.42783 1803.4493 -1314.889 0 891900 -1314.8974 -1314.8974 -120.63361 -563.81204 149.77586 52.135358 -1314.8974 0 892000 -1314.8979 -1314.8979 6.1041248 8.2108329 8.3560747 1.7454669 -1314.8979 0 892100 -1314.8979 -1314.8979 -25.351864 0.53648327 -52.3261 -24.265975 -1314.8979 0 892200 -1314.8979 -1314.8979 2.9070228 2.4792499 3.3914402 2.8503782 -1314.8979 0 892300 -1314.8979 -1314.8979 0.2618564 0.64790236 0.067038709 0.070628125 -1314.8979 0 892400 -1314.8979 -1314.8979 -0.29680768 -0.097697837 -0.28303351 -0.5096917 -1314.8979 0 892401 -1314.8979 -1314.8979 0.065012702 -0.02410976 0.38668781 -0.16753995 -1314.8979 0 Loop time of 1.96198 on 1 procs for 611 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.85387565 -1314.89788548 -1314.89788548 Force two-norm initial, final = 10.1776 0.000457285 Force max component initial, final = 9.78634 0.000393246 Final line search alpha, max atom move = 1 0.000393246 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3213 | 1.3213 | 1.3213 | 0.0 | 67.34 Neigh | 0.3558 | 0.3558 | 0.3558 | 0.0 | 18.13 Comm | 0.07521 | 0.07521 | 0.07521 | 0.0 | 3.83 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.04 Other | | 0.2087 | | | 10.64 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: 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 = 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 : 892401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892401 -1314.4548 -1314.4548 2333.4493 -665.86665 5.9550627 7660.2596 -1314.4548 0 892500 -1314.483 -1314.483 -33.820452 -40.118177 -44.2988 -17.044379 -1314.483 0 892600 -1314.4831 -1314.4831 -2.4552197 -0.98627646 -0.61558912 -5.7637934 -1314.4831 0 892700 -1314.4831 -1314.4831 -1.2292797 8.4864961 1.7529518 -13.927287 -1314.4831 0 892800 -1314.4831 -1314.4831 -9.3622883 -15.487245 -5.5737734 -7.0258464 -1314.4831 0 892900 -1314.4831 -1314.4831 -0.32076037 -0.52551442 -1.4689417 1.032175 -1314.4831 0 893000 -1314.4831 -1314.4831 0.35166392 0.80048813 -0.061201106 0.31570473 -1314.4831 0 893100 -1314.4831 -1314.4831 -0.090250941 0.19095916 -0.1210353 -0.34067668 -1314.4831 0 893200 -1314.4831 -1314.4831 -0.00090603699 -0.0016280443 -0.0015328454 0.00044277877 -1314.4831 0 893300 -1314.4831 -1314.4831 -6.3875528e-05 -0.00081559799 1.2862592e-05 0.00061110881 -1314.4831 0 893400 -1314.4831 -1314.4831 -1.5004555e-05 -2.6654327e-05 -7.3432132e-06 -1.1016126e-05 -1314.4831 0 893498 -1314.4831 -1314.4831 1.8164311e-07 2.2271546e-07 2.4074181e-07 8.1472066e-08 -1314.4831 0 Loop time of 2.97574 on 1 procs for 1097 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.45477428 -1314.48310383 -1314.48310383 Force two-norm initial, final = 8.11067 3.58477e-10 Force max component initial, final = 7.7905 2.44902e-10 Final line search alpha, max atom move = 1 2.44902e-10 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.223 | 2.223 | 2.223 | 0.0 | 74.70 Neigh | 0.36897 | 0.36897 | 0.36897 | 0.0 | 12.40 Comm | 0.13088 | 0.13088 | 0.13088 | 0.0 | 4.40 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0014069 | 0.0014069 | 0.0014069 | 0.0 | 0.05 Other | | 0.2512 | | | 8.44 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: 59580 ave 59580 max 59580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59580 Ave neighs/atom = 513.621 Neighbor list builds = 206 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 : 893498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893498 -1314.1519 -1314.1519 1798.532 -463.46432 26.677714 5832.3825 -1314.1519 0 893500 -1314.153 -1314.153 178.69173 734.10592 671.04896 -869.07969 -1314.153 0 893600 -1314.1683 -1314.1683 -113.84469 -208.15037 -136.37124 2.9875319 -1314.1683 0 893700 -1314.1685 -1314.1685 -5.6133442 -3.139359 -4.2784016 -9.4222721 -1314.1685 0 893800 -1314.1685 -1314.1685 -5.5149079 -2.9486439 -10.204515 -3.3915654 -1314.1685 0 893900 -1314.1685 -1314.1685 -0.0049877561 -0.076647625 0.20337824 -0.14169388 -1314.1685 0 894000 -1314.1685 -1314.1685 0.015268631 0.017802751 -0.0029877861 0.030990926 -1314.1685 0 894100 -1314.1685 -1314.1685 -0.0033147439 -0.0032901534 -0.0042966425 -0.0023574359 -1314.1685 0 894200 -1314.1685 -1314.1685 6.1878373e-05 5.4942494e-05 8.3864736e-05 4.682789e-05 -1314.1685 0 894295 -1314.1685 -1314.1685 1.0031414e-08 1.9499895e-08 -8.5763312e-09 1.9170678e-08 -1314.1685 0 Loop time of 2.2855 on 1 procs for 797 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.15189971 -1314.1684962 -1314.1684962 Force two-norm initial, final = 6.16925 4.41537e-11 Force max component initial, final = 5.93336 1.98426e-11 Final line search alpha, max atom move = 1 1.98426e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8648 | 1.8648 | 1.8648 | 0.0 | 81.59 Neigh | 0.17774 | 0.17774 | 0.17774 | 0.0 | 7.78 Comm | 0.078862 | 0.078862 | 0.078862 | 0.0 | 3.45 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.04 Other | | 0.1629 | | | 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: 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 = 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 : 894295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894295 -1313.9412 -1313.9412 1210.6542 -371.01871 33.350268 3969.6311 -1313.9412 0 894300 -1313.946 -1313.946 -2828.285 -2680.802 -2302.378 -3501.675 -1313.946 0 894400 -1313.9492 -1313.9492 -164.3466 -142.19977 -65.353912 -285.48611 -1313.9492 0 894500 -1313.9493 -1313.9493 2.911484 1.7385297 2.7361723 4.2597499 -1313.9493 0 894600 -1313.9493 -1313.9493 -0.82709479 2.3016487 -0.032565605 -4.7503675 -1313.9493 0 894700 -1313.9493 -1313.9493 -0.26660433 -1.570553 0.089669046 0.68107101 -1313.9493 0 894800 -1313.9493 -1313.9493 -0.1064961 -0.14408782 -0.010150977 -0.16524949 -1313.9493 0 894900 -1313.9493 -1313.9493 -0.018924867 -0.016522699 -0.052928183 0.012676282 -1313.9493 0 895000 -1313.9493 -1313.9493 -0.00098476917 0.0016566001 -0.0036070927 -0.0010038149 -1313.9493 0 895100 -1313.9493 -1313.9493 0.00012583629 0.00016246315 9.6367388e-05 0.00011867832 -1313.9493 0 895200 -1313.9493 -1313.9493 6.4626135e-07 1.7513422e-06 8.8214212e-07 -6.9470023e-07 -1313.9493 0 895300 -1313.9493 -1313.9493 -1.2207925e-07 -2.7764424e-07 -2.3192188e-08 -6.5401318e-08 -1313.9493 0 895398 -1313.9493 -1313.9493 1.7306221e-07 1.2693899e-07 1.9560963e-07 1.9663799e-07 -1313.9493 0 Loop time of 2.96206 on 1 procs for 1103 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.94123191 -1313.94925449 -1313.94925449 Force two-norm initial, final = 4.20793 3.14726e-10 Force max component initial, final = 4.03933 2.00092e-10 Final line search alpha, max atom move = 1 2.00092e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2439 | 2.2439 | 2.2439 | 0.0 | 75.75 Neigh | 0.29244 | 0.29244 | 0.29244 | 0.0 | 9.87 Comm | 0.12422 | 0.12422 | 0.12422 | 0.0 | 4.19 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.0013587 | 0.0013587 | 0.0013587 | 0.0 | 0.05 Other | | 0.2999 | | | 10.12 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: 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 = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895398 -1313.8203 -1313.8203 679.39788 -246.73256 9.4441275 2275.4821 -1313.8203 0 895400 -1313.8205 -1313.8205 83.023304 308.73086 273.28339 -332.94433 -1313.8205 0 895500 -1313.823 -1313.823 49.864205 12.610409 91.97209 45.010118 -1313.823 0 895600 -1313.823 -1313.823 2.6180475 3.437803 -1.1190665 5.5354059 -1313.823 0 895700 -1313.823 -1313.823 0.035294474 0.12393951 0.054570797 -0.072626889 -1313.823 0 895800 -1313.823 -1313.823 -0.0088743636 0.1182838 0.24472207 -0.38962896 -1313.823 0 895900 -1313.823 -1313.823 0.00097069638 0.0025011323 -0.00032813262 0.00073908949 -1313.823 0 895904 -1313.823 -1313.823 0.0072814988 0.0093212602 0.0040582184 0.008465018 -1313.823 0 Loop time of 1.37616 on 1 procs for 506 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.82032051 -1313.82299943 -1313.82299943 Force two-norm initial, final = 2.41543 1.35204e-05 Force max component initial, final = 2.31583 9.48753e-06 Final line search alpha, max atom move = 1 9.48753e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96151 | 0.96151 | 0.96151 | 0.0 | 69.87 Neigh | 0.2657 | 0.2657 | 0.2657 | 0.0 | 19.31 Comm | 0.052299 | 0.052299 | 0.052299 | 0.0 | 3.80 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.04 Other | | 0.09588 | | | 6.97 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: 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 = 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 : 895904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895904 -1313.7862 -1313.7862 245.34366 32.078907 9.9769402 693.97513 -1313.7862 0 896000 -1313.7864 -1313.7864 5.1270361 5.5979478 -2.3001485 12.083309 -1313.7864 0 896100 -1313.7864 -1313.7864 -0.040895548 -0.030470522 0.16321039 -0.25542652 -1313.7864 0 896200 -1313.7864 -1313.7864 0.081384423 0.22072049 0.12523423 -0.10180144 -1313.7864 0 896300 -1313.7864 -1313.7864 -0.00098050266 -0.004811994 -0.0062277194 0.0080982054 -1313.7864 0 896400 -1313.7864 -1313.7864 3.0079908e-05 0.0002655604 -0.00044532233 0.00027000166 -1313.7864 0 896500 -1313.7864 -1313.7864 4.06552e-05 0.00019569333 0.00017655922 -0.00025028695 -1313.7864 0 896600 -1313.7864 -1313.7864 -5.9039457e-08 -3.14875e-07 2.5683946e-07 -1.1908284e-07 -1313.7864 0 896691 -1313.7864 -1313.7864 1.5232222e-07 5.4419216e-08 3.6639388e-07 3.6153557e-08 -1313.7864 0 Loop time of 1.47677 on 1 procs for 787 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.78615245 -1313.78638995 -1313.78638995 Force two-norm initial, final = 0.730927 3.82793e-10 Force max component initial, final = 0.706347 3.72938e-10 Final line search alpha, max atom move = 1 3.72938e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2203 | 1.2203 | 1.2203 | 0.0 | 82.63 Neigh | 0.066434 | 0.066434 | 0.066434 | 0.0 | 4.50 Comm | 0.056468 | 0.056468 | 0.056468 | 0.0 | 3.82 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.06 Other | | 0.1325 | | | 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: 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 = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896691 -1313.8386 -1313.8386 -352.87378 37.854593 -103.9657 -992.51023 -1313.8386 0 896700 -1313.839 -1313.839 -84.490255 -339.18715 266.09114 -180.37475 -1313.839 0 896800 -1313.8391 -1313.8391 7.3554957 32.021668 6.911121 -16.866302 -1313.8391 0 896900 -1313.8391 -1313.8391 -0.10132832 -0.040029297 0.86464352 -1.1285992 -1313.8391 0 897000 -1313.8391 -1313.8391 -0.0025941358 -0.45003488 0.034373176 0.4078793 -1313.8391 0 897100 -1313.8391 -1313.8391 -0.010385003 -0.0096586071 -0.0046125459 -0.016883855 -1313.8391 0 897200 -1313.8391 -1313.8391 0.00015931606 0.00011665895 -0.00030230545 0.00066359468 -1313.8391 0 897300 -1313.8391 -1313.8391 4.4997641e-06 1.5191283e-05 -2.0838283e-06 3.9183717e-07 -1313.8391 0 897400 -1313.8391 -1313.8391 -1.1816215e-07 -2.1331062e-07 -6.8769848e-08 -7.2405989e-08 -1313.8391 0 897467 -1313.8391 -1313.8391 3.094138e-08 7.8726214e-08 2.7027215e-08 -1.2929291e-08 -1313.8391 0 Loop time of 1.85833 on 1 procs for 776 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.83859223 -1313.83908668 -1313.83908668 Force two-norm initial, final = 1.05019 1.71275e-10 Force max component initial, final = 1.01024 8.01284e-11 Final line search alpha, max atom move = 1 8.01284e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5244 | 1.5244 | 1.5244 | 0.0 | 82.03 Neigh | 0.10739 | 0.10739 | 0.10739 | 0.0 | 5.78 Comm | 0.076984 | 0.076984 | 0.076984 | 0.0 | 4.14 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.05 Other | | 0.1485 | | | 7.99 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: 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 = 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 : 897467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897467 -1313.9783 -1313.9783 -762.26215 244.64692 -42.92073 -2488.5126 -1313.9783 0 897500 -1313.9814 -1313.9814 -232.38306 -380.69049 -363.94102 47.482323 -1313.9814 0 897600 -1313.9817 -1313.9817 6.0224957 3.4958722 14.307155 0.26445946 -1313.9817 0 897700 -1313.9817 -1313.9817 -1.3321311 0.11109201 -2.0581475 -2.0493377 -1313.9817 0 897800 -1313.9817 -1313.9817 0.18212614 0.82322079 -0.15455736 -0.12228501 -1313.9817 0 897900 -1313.9817 -1313.9817 0.65471227 0.93804297 0.80323571 0.22285812 -1313.9817 0 897908 -1313.9817 -1313.9817 0.035348663 0.13707401 0.12135312 -0.15238114 -1313.9817 0 Loop time of 1.30338 on 1 procs for 441 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.97831355 -1313.98167143 -1313.98167143 Force two-norm initial, final = 2.63818 0.000347187 Force max component initial, final = 2.53284 0.000155095 Final line search alpha, max atom move = 1 0.000155095 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.014 | 1.014 | 1.014 | 0.0 | 77.80 Neigh | 0.18843 | 0.18843 | 0.18843 | 0.0 | 14.46 Comm | 0.031382 | 0.031382 | 0.031382 | 0.0 | 2.41 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.04 Other | | 0.06897 | | | 5.29 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: 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 = 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 : 897908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897908 -1314.2089 -1314.2089 -1253.5858 307.55965 -40.540305 -4027.7769 -1314.2089 0 898000 -1314.2177 -1314.2177 -70.483063 -52.124654 -96.81237 -62.512165 -1314.2177 0 898100 -1314.2178 -1314.2178 1.6830411 0.12767201 2.7582245 2.1632267 -1314.2178 0 898200 -1314.2178 -1314.2178 -4.8750155 -1.7079868 -10.067755 -2.8493052 -1314.2178 0 898300 -1314.2178 -1314.2178 -0.17220806 -0.19138972 -1.0216595 0.69642507 -1314.2178 0 898400 -1314.2178 -1314.2178 0.40036731 1.216302 -0.42254513 0.40734508 -1314.2178 0 898500 -1314.2178 -1314.2178 0.058080505 0.10235904 0.14536409 -0.073481612 -1314.2178 0 898535 -1314.2178 -1314.2178 -0.025197988 -0.082496685 -0.10951617 0.1164189 -1314.2178 0 Loop time of 1.80668 on 1 procs for 627 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.20889157 -1314.2178231 -1314.2178231 Force two-norm initial, final = 4.26164 0.000190825 Force max component initial, final = 4.09907 0.000118479 Final line search alpha, max atom move = 1 0.000118479 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1714 | 1.1714 | 1.1714 | 0.0 | 64.84 Neigh | 0.36458 | 0.36458 | 0.36458 | 0.0 | 20.18 Comm | 0.062858 | 0.062858 | 0.062858 | 0.0 | 3.48 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.05 Other | | 0.2069 | | | 11.45 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: 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 = 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 : 898535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898535 -1314.5328 -1314.5328 -1721.3966 436.54772 -10.708055 -5590.0294 -1314.5328 0 898600 -1314.5495 -1314.5495 -62.894881 -46.319134 -46.366496 -95.999012 -1314.5495 0 898700 -1314.5501 -1314.5501 2.110451 14.399466 -6.6695803 -1.3985326 -1314.5501 0 898800 -1314.5501 -1314.5501 5.9254684 1.1720881 6.5918277 10.012489 -1314.5501 0 898900 -1314.5501 -1314.5501 3.7278512 4.4999501 2.8926098 3.7909938 -1314.5501 0 899000 -1314.5501 -1314.5501 -0.22733452 -0.27072785 -0.33447912 -0.076796586 -1314.5501 0 899100 -1314.5501 -1314.5501 -0.12558589 0.15907047 -0.20884667 -0.32698146 -1314.5501 0 899200 -1314.5501 -1314.5501 -0.059241797 -0.12063759 0.017284279 -0.074372083 -1314.5501 0 899300 -1314.5501 -1314.5501 0.015669312 0.0037005338 0.013951194 0.029356207 -1314.5501 0 899400 -1314.5501 -1314.5501 0.00012517415 0.00053239554 0.00046244904 -0.00061932213 -1314.5501 0 899500 -1314.5501 -1314.5501 2.503121e-06 2.0786132e-06 2.1388793e-06 3.2918705e-06 -1314.5501 0 899600 -1314.5501 -1314.5501 -3.0107139e-08 -2.5412706e-08 -2.1902692e-08 -4.3006018e-08 -1314.5501 0 Loop time of 2.75954 on 1 procs for 1065 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.532786 -1314.55009237 -1314.55009237 Force two-norm initial, final = 5.91161 7.36583e-11 Force max component initial, final = 5.68793 4.3759e-11 Final line search alpha, max atom move = 1 4.3759e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1246 | 2.1246 | 2.1246 | 0.0 | 76.99 Neigh | 0.24927 | 0.24927 | 0.24927 | 0.0 | 9.03 Comm | 0.11018 | 0.11018 | 0.11018 | 0.0 | 3.99 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.05 Other | | 0.274 | | | 9.93 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: 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 = 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 : 899600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899600 -1314.9547 -1314.9547 -2202.7214 502.21336 -13.55635 -7096.8213 -1314.9547 0 899700 -1314.9829 -1314.9829 20.468554 28.291342 13.936863 19.177457 -1314.9829 0 899800 -1314.9832 -1314.9832 7.1465404 0.52857606 13.502884 7.4081613 -1314.9832 0 899900 -1314.9832 -1314.9832 0.7963198 0.70678071 0.46209642 1.2200823 -1314.9832 0 900000 -1314.9832 -1314.9832 5.0113664 2.2570474 7.4044217 5.3726302 -1314.9832 0 900100 -1314.9832 -1314.9832 -0.33335369 -0.28899204 -0.31059744 -0.40047161 -1314.9832 0 900152 -1314.9832 -1314.9832 -0.0012063932 -0.00067775449 -0.00085519877 -0.0020862263 -1314.9832 0 Loop time of 1.50392 on 1 procs for 552 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.95472302 -1314.98322033 -1314.98322033 Force two-norm initial, final = 7.50261 3.47934e-06 Force max component initial, final = 7.21929 2.12222e-06 Final line search alpha, max atom move = 1 2.12222e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0535 | 1.0535 | 1.0535 | 0.0 | 70.05 Neigh | 0.26317 | 0.26317 | 0.26317 | 0.0 | 17.50 Comm | 0.071043 | 0.071043 | 0.071043 | 0.0 | 4.72 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.04 Other | | 0.1155 | | | 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: 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 = 168 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 : 900152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900152 -1315.4808 -1315.4808 -2658.2139 576.28849 6.6685752 -8557.5988 -1315.4808 0 900200 -1315.5214 -1315.5214 201.27088 101.99979 921.14209 -419.32925 -1315.5214 0 900300 -1315.5233 -1315.5233 -34.987174 -19.227168 33.855569 -119.58992 -1315.5233 0 900400 -1315.5233 -1315.5233 6.1090636 15.246597 1.821684 1.2589094 -1315.5233 0 900500 -1315.5234 -1315.5234 0.23642923 -0.55058871 -0.11286649 1.3727429 -1315.5234 0 900600 -1315.5234 -1315.5234 0.32316848 0.12717068 0.15385563 0.68847914 -1315.5234 0 900665 -1315.5234 -1315.5234 -0.11686924 -0.27905819 -0.014031252 -0.057518288 -1315.5234 0 Loop time of 1.25928 on 1 procs for 513 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.48082997 -1315.5233544 -1315.5233544 Force two-norm initial, final = 9.04858 0.000292712 Force max component initial, final = 8.70246 0.000283659 Final line search alpha, max atom move = 1 0.000283659 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83933 | 0.83933 | 0.83933 | 0.0 | 66.65 Neigh | 0.25618 | 0.25618 | 0.25618 | 0.0 | 20.34 Comm | 0.038878 | 0.038878 | 0.038878 | 0.0 | 3.09 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.05 Other | | 0.1242 | | | 9.86 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: 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 = 199 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 : 900665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900665 -1316.1173 -1316.1173 -3170.1988 514.88272 2.2462917 -10027.726 -1316.1173 0 900700 -1316.1727 -1316.1727 -15.48954 0.48473856 -155.87598 108.92262 -1316.1727 0 900800 -1316.1769 -1316.1769 29.577376 219.31369 -282.8843 152.30274 -1316.1769 0 900900 -1316.1769 -1316.1769 -10.308934 -30.443468 22.129107 -22.612443 -1316.1769 0 901000 -1316.177 -1316.177 1.2288617 2.1846734 1.9245588 -0.42264715 -1316.177 0 901100 -1316.177 -1316.177 0.11972931 0.13656486 -0.77037467 0.99299773 -1316.177 0 901200 -1316.177 -1316.177 -0.0074393116 -0.0092167239 -0.0070462632 -0.0060549476 -1316.177 0 901300 -1316.177 -1316.177 -0.0019657312 -0.0025215335 -0.0019578717 -0.0014177884 -1316.177 0 901342 -1316.177 -1316.177 -7.9161042e-06 4.9927118e-06 -8.5996801e-06 -2.0141344e-05 -1316.177 0 Loop time of 1.55808 on 1 procs for 677 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.11731909 -1316.17695267 -1316.17695267 Force two-norm initial, final = 10.5958 9.55022e-08 Force max component initial, final = 10.1935 2.04743e-08 Final line search alpha, max atom move = 1 2.04743e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1766 | 1.1766 | 1.1766 | 0.0 | 75.52 Neigh | 0.21627 | 0.21627 | 0.21627 | 0.0 | 13.88 Comm | 0.047782 | 0.047782 | 0.047782 | 0.0 | 3.07 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.05 Other | | 0.1165 | | | 7.47 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: 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 = 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 : 901342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901342 -1316.8692 -1316.8692 -3677.7863 383.55811 17.417095 -11434.334 -1316.8692 0 901400 -1316.946 -1316.946 -697.05103 -938.00194 -1217.8268 64.675622 -1316.946 0 901500 -1316.9484 -1316.9484 -22.759248 -27.044953 -25.12295 -16.10984 -1316.9484 0 901600 -1316.9485 -1316.9485 -2.4955274 -2.0281078 -1.6094019 -3.8490726 -1316.9485 0 901700 -1316.9485 -1316.9485 4.5436061 7.0744947 2.4366226 4.119701 -1316.9485 0 901800 -1316.9485 -1316.9485 -0.085092268 0.13278308 -0.1468423 -0.24121758 -1316.9485 0 901900 -1316.9485 -1316.9485 0.0061202754 0.0075942201 0.017175338 -0.0064087315 -1316.9485 0 901980 -1316.9485 -1316.9485 0.031682914 0.029749024 0.032109122 0.033190597 -1316.9485 0 Loop time of 2.36284 on 1 procs for 638 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 = -1316.86918505 -1316.94846539 -1316.94846539 Force two-norm initial, final = 12.0772 5.86659e-05 Force max component initial, final = 11.618 3.3724e-05 Final line search alpha, max atom move = 1 3.3724e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6939 | 1.6939 | 1.6939 | 0.0 | 71.69 Neigh | 0.41146 | 0.41146 | 0.41146 | 0.0 | 17.41 Comm | 0.10254 | 0.10254 | 0.10254 | 0.0 | 4.34 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.04 Other | | 0.154 | | | 6.52 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: 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 = 178 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 : 901980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901980 -1317.7388 -1317.7388 -4187.5604 171.83298 81.756172 -12816.27 -1317.7388 0 902000 -1317.8238 -1317.8238 764.87513 889.04359 -54.382104 1459.9639 -1317.8238 0 902100 -1317.8394 -1317.8394 -53.436964 -282.03415 -22.852738 144.576 -1317.8394 0 902200 -1317.8396 -1317.8396 4.0740104 5.6162426 2.9088676 3.6969208 -1317.8396 0 902300 -1317.8396 -1317.8396 -0.64364555 -0.23556868 -0.68087724 -1.0144907 -1317.8396 0 902400 -1317.8396 -1317.8396 -0.20445216 -0.62186464 -0.31046781 0.31897597 -1317.8396 0 902500 -1317.8396 -1317.8396 -0.43578824 -0.21415791 -0.77430132 -0.31890548 -1317.8396 0 902600 -1317.8396 -1317.8396 -0.013379047 -0.0074032322 -0.015723809 -0.017010099 -1317.8396 0 902700 -1317.8396 -1317.8396 -0.0052493021 -0.0038520807 -0.0007114837 -0.011184342 -1317.8396 0 902800 -1317.8396 -1317.8396 0.00034773365 0.00014969903 0.000527712 0.00036578993 -1317.8396 0 902900 -1317.8396 -1317.8396 -4.9529587e-07 -1.0686707e-06 -1.3447047e-06 9.2748782e-07 -1317.8396 0 902979 -1317.8396 -1317.8396 -2.0396857e-07 -1.1786575e-07 -2.7397156e-07 -2.2006841e-07 -1317.8396 0 Loop time of 3.14761 on 1 procs for 999 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 = -1317.73879574 -1317.83964185 -1317.83964185 Force two-norm initial, final = 13.5294 4.39426e-10 Force max component initial, final = 13.0153 2.78082e-10 Final line search alpha, max atom move = 1 2.78082e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3917 | 2.3917 | 2.3917 | 0.0 | 75.99 Neigh | 0.32636 | 0.32636 | 0.32636 | 0.0 | 10.37 Comm | 0.15139 | 0.15139 | 0.15139 | 0.0 | 4.81 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.04 Other | | 0.2765 | | | 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: 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 = 186 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902979 -1318.7217 -1318.7217 -4605.1623 -176.87957 155.8284 -13794.436 -1318.7217 0 903000 -1318.8268 -1318.8268 -620.20943 -1217.253 -995.28273 351.90748 -1318.8268 0 903100 -1318.8425 -1318.8425 -29.441074 -43.086597 -85.759669 40.523044 -1318.8425 0 903200 -1318.8426 -1318.8426 -4.6356859 -6.3077552 -8.3169863 0.71768375 -1318.8426 0 903300 -1318.8426 -1318.8426 10.109947 16.680719 3.5404795 10.108642 -1318.8426 0 903400 -1318.8426 -1318.8426 -1.0168285 -6.8770978 2.0269695 1.799643 -1318.8426 0 903500 -1318.8426 -1318.8426 -2.1118214 -1.8974229 -1.8579857 -2.5800555 -1318.8426 0 903600 -1318.8426 -1318.8426 0.033525454 -0.059893096 0.032966845 0.12750261 -1318.8426 0 903700 -1318.8426 -1318.8426 0.10150823 0.228734 0.23492132 -0.15913064 -1318.8426 0 903800 -1318.8426 -1318.8426 -5.4274836e-06 3.182509e-06 2.4083065e-05 -4.3548025e-05 -1318.8426 0 903896 -1318.8426 -1318.8426 -2.2071972e-06 -2.4177839e-06 -1.9609685e-06 -2.2428392e-06 -1318.8426 0 Loop time of 2.48987 on 1 procs for 917 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.72167678 -1318.84263266 -1318.84263266 Force two-norm initial, final = 14.5777 6.19231e-09 Force max component initial, final = 14.0005 2.45211e-09 Final line search alpha, max atom move = 1 2.45211e-09 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6209 | 1.6209 | 1.6209 | 0.0 | 65.10 Neigh | 0.59435 | 0.59435 | 0.59435 | 0.0 | 23.87 Comm | 0.10319 | 0.10319 | 0.10319 | 0.0 | 4.14 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.04 Other | | 0.1701 | | | 6.83 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: 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 = 253 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 : 903896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903896 -1319.7974 -1319.7974 -4869.575 -560.47895 381.00081 -14429.247 -1319.7974 0 903900 -1319.8778 -1319.8778 3769.1112 8737.234 8179.3276 -5609.2279 -1319.8778 0 904000 -1319.9321 -1319.9321 37.359718 42.610316 -32.301271 101.77011 -1319.9321 0 904100 -1319.9333 -1319.9333 -1.3244798 -6.2846782 -20.085475 22.396714 -1319.9333 0 904200 -1319.9333 -1319.9333 6.849353 11.00681 9.2966871 0.24456166 -1319.9333 0 904300 -1319.9333 -1319.9333 -6.9072077 -10.528513 -4.5861719 -5.6069383 -1319.9333 0 904400 -1319.9333 -1319.9333 0.40653895 -0.0082044911 0.97405607 0.25376526 -1319.9333 0 904500 -1319.9333 -1319.9333 -0.97165861 -0.65087249 -2.0785236 -0.18557977 -1319.9333 0 904594 -1319.9333 -1319.9333 -0.14940114 -0.053824021 -0.28638491 -0.10799448 -1319.9333 0 Loop time of 1.95706 on 1 procs for 698 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.79741064 -1319.93329081 -1319.93329081 Force two-norm initial, final = 15.2744 0.000454725 Force max component initial, final = 14.6356 0.000290311 Final line search alpha, max atom move = 1 0.000290311 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3526 | 1.3526 | 1.3526 | 0.0 | 69.11 Neigh | 0.38587 | 0.38587 | 0.38587 | 0.0 | 19.72 Comm | 0.068635 | 0.068635 | 0.068635 | 0.0 | 3.51 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.04 Other | | 0.1489 | | | 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: 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 = 223 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 : 904594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904594 -1320.9213 -1320.9213 -4971.0913 -1151.8793 682.82794 -14444.223 -1320.9213 0 904600 -1321.015 -1321.015 -91.941239 -1050.5297 311.78572 462.92022 -1321.015 0 904700 -1321.0599 -1321.0599 918.82114 954.24897 259.65546 1542.559 -1321.0599 0 904800 -1321.0609 -1321.0609 -23.731034 -53.738572 1.2914387 -18.745967 -1321.0609 0 904900 -1321.061 -1321.061 6.7261697 -7.3368086 -15.582939 43.098256 -1321.061 0 905000 -1321.061 -1321.061 4.61499 5.3802688 5.0721938 3.3925075 -1321.061 0 905100 -1321.061 -1321.061 -0.62469891 -0.14794242 -0.47906245 -1.2470919 -1321.061 0 905200 -1321.061 -1321.061 0.069378367 0.097907386 0.034528706 0.07569901 -1321.061 0 905300 -1321.061 -1321.061 -0.0083942876 -0.010938317 -0.011525859 -0.0027186865 -1321.061 0 905345 -1321.061 -1321.061 -0.00658929 -0.0073338527 -0.0055139408 -0.0069200763 -1321.061 0 Loop time of 2.25783 on 1 procs for 751 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.92128607 -1321.06098003 -1321.06098003 Force two-norm initial, final = 15.3475 1.16657e-05 Force max component initial, final = 14.6415 7.42844e-06 Final line search alpha, max atom move = 1 7.42844e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5557 | 1.5557 | 1.5557 | 0.0 | 68.90 Neigh | 0.44042 | 0.44042 | 0.44042 | 0.0 | 19.51 Comm | 0.087137 | 0.087137 | 0.087137 | 0.0 | 3.86 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.04 Other | | 0.1735 | | | 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: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 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 : 905345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905345 -1322.0162 -1322.0162 -4744.482 -1871.2929 1140.4751 -13502.628 -1322.0162 0 905400 -1322.1356 -1322.1356 -142.78951 168.54604 -104.50912 -492.40546 -1322.1356 0 905500 -1322.1397 -1322.1397 -23.303563 -160.68847 11.289894 79.48789 -1322.1397 0 905600 -1322.1398 -1322.1398 5.9254073 12.402169 -5.1042373 10.47829 -1322.1398 0 905700 -1322.1398 -1322.1398 -1.2552549 -0.85673821 -1.4492862 -1.4597405 -1322.1398 0 905800 -1322.1398 -1322.1398 -0.75374153 0.037228015 0.45878631 -2.7572389 -1322.1398 0 905900 -1322.1398 -1322.1398 1.9925933 2.2488263 2.6995245 1.0294291 -1322.1398 0 906000 -1322.1398 -1322.1398 -0.023385596 -0.025582301 0.14705615 -0.19163063 -1322.1398 0 906100 -1322.1398 -1322.1398 -0.037390668 0.056162278 -0.022710783 -0.1456235 -1322.1398 0 906200 -1322.1398 -1322.1398 0.00023028167 0.0041398898 -0.004865329 0.0014162842 -1322.1398 0 906300 -1322.1398 -1322.1398 2.4126506e-05 9.4048833e-05 -3.2821052e-05 1.1151738e-05 -1322.1398 0 906371 -1322.1398 -1322.1398 1.0808254e-07 -1.0008107e-06 7.5017119e-07 5.7488714e-07 -1322.1398 0 Loop time of 3.05068 on 1 procs for 1026 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 = -1322.01619177 -1322.13977259 -1322.13977259 Force two-norm initial, final = 14.4753 3.80859e-09 Force max component initial, final = 13.6784 1.01318e-09 Final line search alpha, max atom move = 1 1.01318e-09 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1987 | 2.1987 | 2.1987 | 0.0 | 72.07 Neigh | 0.46078 | 0.46078 | 0.46078 | 0.0 | 15.10 Comm | 0.11982 | 0.11982 | 0.11982 | 0.0 | 3.93 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.04 Other | | 0.2699 | | | 8.85 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: 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 = 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 : 906371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906371 -1322.9627 -1322.9627 -4116.7067 -2674.3318 1737.8199 -11413.608 -1322.9627 0 906400 -1323.0429 -1323.0429 -424.97943 -646.36581 -268.32625 -360.24623 -1323.0429 0 906500 -1323.0497 -1323.0497 -10.776012 10.400197 -29.028127 -13.700106 -1323.0497 0 906600 -1323.0498 -1323.0498 -0.80809152 -6.3563422 -0.032339545 3.9644072 -1323.0498 0 906700 -1323.0498 -1323.0498 0.55227414 0.96817723 0.20208424 0.48656095 -1323.0498 0 906800 -1323.0498 -1323.0498 -0.38168355 -0.34210744 -0.17443385 -0.62850936 -1323.0498 0 906898 -1323.0498 -1323.0498 -0.034183808 -0.0077676837 -0.10439492 0.00961118 -1323.0498 0 Loop time of 1.81049 on 1 procs for 527 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.96272045 -1323.04977395 -1323.04977395 Force two-norm initial, final = 12.5137 0.000242086 Force max component initial, final = 11.5556 0.000105632 Final line search alpha, max atom move = 1 0.000105632 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2846 | 1.2846 | 1.2846 | 0.0 | 70.95 Neigh | 0.31299 | 0.31299 | 0.31299 | 0.0 | 17.29 Comm | 0.045192 | 0.045192 | 0.045192 | 0.0 | 2.50 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.04 Other | | 0.1669 | | | 9.22 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 = 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 : 906898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906898 -1323.6278 -1323.6278 -2940.1912 -3537.9968 2518.6382 -7801.215 -1323.6278 0 906900 -1323.6306 -1323.6306 -1216.4526 -1319.5484 -2217.1307 -112.67856 -1323.6306 0 907000 -1323.6679 -1323.6679 139.29497 -10.750367 13.057661 415.57762 -1323.6679 0 907100 -1323.6682 -1323.6682 -9.4961151 -7.2286826 -3.6505015 -17.609161 -1323.6682 0 907200 -1323.6682 -1323.6682 -3.672922 -1.603433 -5.2603395 -4.1549935 -1323.6682 0 907300 -1323.6682 -1323.6682 -0.27684865 -0.12280916 -0.45324979 -0.254487 -1323.6682 0 907400 -1323.6682 -1323.6682 -0.11968937 0.017417691 -0.18577549 -0.19071032 -1323.6682 0 907500 -1323.6682 -1323.6682 -0.025782928 -0.016338364 0.045490951 -0.10650137 -1323.6682 0 907600 -1323.6682 -1323.6682 -0.0048466996 -0.004278131 -0.0081534783 -0.0021084895 -1323.6682 0 907700 -1323.6682 -1323.6682 1.1377022e-05 -0.00014402684 8.8450877e-05 8.970703e-05 -1323.6682 0 907800 -1323.6682 -1323.6682 -7.9469959e-07 -2.6979378e-06 1.143305e-06 -8.2946595e-07 -1323.6682 0 907858 -1323.6682 -1323.6682 4.3406652e-07 2.7400796e-07 4.1960177e-07 6.0858981e-07 -1323.6682 0 Loop time of 2.70114 on 1 procs for 960 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.62776054 -1323.66821714 -1323.66821714 Force two-norm initial, final = 9.36506 8.34986e-10 Force max component initial, final = 7.89467 6.15935e-10 Final line search alpha, max atom move = 1 6.15935e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9986 | 1.9986 | 1.9986 | 0.0 | 73.99 Neigh | 0.33414 | 0.33414 | 0.33414 | 0.0 | 12.37 Comm | 0.14092 | 0.14092 | 0.14092 | 0.0 | 5.22 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.05 Other | | 0.2259 | | | 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 = 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 : 907858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907858 -1323.9174 -1323.9174 -1206.646 -3667.5892 3290.83 -3243.1788 -1323.9174 0 907900 -1323.9246 -1323.9246 -178.75849 -160.57379 101.56852 -477.2702 -1323.9246 0 908000 -1323.9251 -1323.9251 27.518261 -14.808667 65.453607 31.909843 -1323.9251 0 908100 -1323.9251 -1323.9251 1.1072077 0.76376611 1.2369023 1.3209546 -1323.9251 0 908200 -1323.9251 -1323.9251 0.035718616 -0.81870689 0.11957901 0.80628373 -1323.9251 0 908300 -1323.9251 -1323.9251 0.0064537965 -0.0071172088 0.018954632 0.0075239666 -1323.9251 0 908400 -1323.9251 -1323.9251 0.0010359047 0.0059605738 -0.00019870945 -0.0026541501 -1323.9251 0 908500 -1323.9251 -1323.9251 2.3832673e-06 3.6928279e-07 -4.3237408e-06 1.110426e-05 -1323.9251 0 908600 -1323.9251 -1323.9251 -2.0594043e-06 -2.0760194e-06 -1.0574595e-05 6.4724017e-06 -1323.9251 0 908638 -1323.9251 -1323.9251 -7.4653156e-08 -2.8569524e-07 2.133205e-07 -1.5158472e-07 -1323.9251 0 Loop time of 2.1424 on 1 procs for 780 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.91740698 -1323.92511828 -1323.92511828 Force two-norm initial, final = 6.05895 4.22916e-10 Force max component initial, final = 3.71041 2.89064e-10 Final line search alpha, max atom move = 1 2.89064e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5765 | 1.5765 | 1.5765 | 0.0 | 73.58 Neigh | 0.32259 | 0.32259 | 0.32259 | 0.0 | 15.06 Comm | 0.075433 | 0.075433 | 0.075433 | 0.0 | 3.52 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.05 Other | | 0.1666 | | | 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: 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 = 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 : 908638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908638 -1323.8444 -1323.8444 391.83208 -3656.707 3792.4491 1039.7541 -1323.8444 0 908700 -1323.846 -1323.846 -0.3970127 -12.569855 -7.5264138 18.905231 -1323.846 0 908800 -1323.8461 -1323.8461 25.398445 24.103641 34.404974 17.686721 -1323.8461 0 908900 -1323.8461 -1323.8461 0.30806524 0.13573132 0.093008348 0.69545606 -1323.8461 0 909000 -1323.8461 -1323.8461 0.057678112 0.10317594 0.035555315 0.034303078 -1323.8461 0 909100 -1323.8461 -1323.8461 0.018816697 0.03414324 0.0037429703 0.018563882 -1323.8461 0 909200 -1323.8461 -1323.8461 0.00016653856 0.00028447895 9.6232226e-05 0.00011890452 -1323.8461 0 909300 -1323.8461 -1323.8461 2.5536693e-06 4.4823411e-06 -2.4374467e-06 5.6161133e-06 -1323.8461 0 909400 -1323.8461 -1323.8461 -7.8258462e-09 -9.0337255e-08 -5.5484739e-08 1.2234446e-07 -1323.8461 0 909500 -1323.8461 -1323.8461 -5.1903355e-08 -7.2398056e-08 -2.4566988e-08 -5.874502e-08 -1323.8461 0 Loop time of 2.29041 on 1 procs for 862 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.84438236 -1323.84607159 -1323.84607159 Force two-norm initial, final = 5.44233 1.07639e-10 Force max component initial, final = 3.83627 7.32577e-11 Final line search alpha, max atom move = 1 7.32577e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7774 | 1.7774 | 1.7774 | 0.0 | 77.60 Neigh | 0.18174 | 0.18174 | 0.18174 | 0.0 | 7.93 Comm | 0.062012 | 0.062012 | 0.062012 | 0.0 | 2.71 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.05 Other | | 0.2678 | | | 11.69 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: 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 = 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 : 909500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909500 -1323.5199 -1323.5199 1588.4494 -3335.5649 3909.3661 4191.547 -1323.5199 0 909600 -1323.5312 -1323.5312 -174.43111 -141.33732 -118.71634 -263.23966 -1323.5312 0 909700 -1323.5313 -1323.5313 0.82426552 -1.4271561 -1.3348158 5.2347685 -1323.5313 0 909800 -1323.5313 -1323.5313 -0.91248124 -3.2268607 0.99583735 -0.50642032 -1323.5313 0 909900 -1323.5313 -1323.5313 0.19199033 0.2378219 -0.070399221 0.4085483 -1323.5313 0 910000 -1323.5313 -1323.5313 0.010605879 0.077619164 -0.013570295 -0.032231232 -1323.5313 0 910100 -1323.5313 -1323.5313 0.11404483 0.35213993 0.0019345884 -0.011940021 -1323.5313 0 910178 -1323.5313 -1323.5313 -0.0041470369 -0.012081199 -0.013872288 0.013512376 -1323.5313 0 Loop time of 1.48358 on 1 procs for 678 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.51986422 -1323.53125229 -1323.53125229 Force two-norm initial, final = 6.84415 3.20564e-05 Force max component initial, final = 4.24014 1.40321e-05 Final line search alpha, max atom move = 1 1.40321e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.093 | 1.093 | 1.093 | 0.0 | 73.67 Neigh | 0.18469 | 0.18469 | 0.18469 | 0.0 | 12.45 Comm | 0.052267 | 0.052267 | 0.052267 | 0.0 | 3.52 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.06 Other | | 0.1525 | | | 10.28 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: 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 = 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 : 910178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910178 -1323.0795 -1323.0795 2313.5695 -2701.0675 3699.462 5942.3139 -1323.0795 0 910200 -1323.0976 -1323.0976 -556.43511 -288.63564 315.60858 -1696.2783 -1323.0976 0 910300 -1323.1003 -1323.1003 -244.62666 -169.22076 -351.50671 -213.1525 -1323.1003 0 910400 -1323.1004 -1323.1004 -6.3109239 11.838772 -15.334239 -15.437305 -1323.1004 0 910500 -1323.1004 -1323.1004 0.071348219 0.156954 -0.081492546 0.13858321 -1323.1004 0 910600 -1323.1004 -1323.1004 0.15134133 0.063219872 0.25943343 0.13137069 -1323.1004 0 910700 -1323.1004 -1323.1004 -0.0024224801 -0.032789693 0.053675185 -0.028152932 -1323.1004 0 910800 -1323.1004 -1323.1004 -0.0093124728 -0.01203208 -0.0015972808 -0.014308058 -1323.1004 0 910900 -1323.1004 -1323.1004 0.00018717785 0.00021752821 0.00016289351 0.00018111185 -1323.1004 0 910951 -1323.1004 -1323.1004 1.0585795e-06 3.2600475e-06 3.0726851e-06 -3.1569942e-06 -1323.1004 0 Loop time of 2.21528 on 1 procs for 773 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.07951701 -1323.10035642 -1323.10035642 Force two-norm initial, final = 7.8218 5.67121e-09 Force max component initial, final = 6.01208 3.29971e-09 Final line search alpha, max atom move = 1 3.29971e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6695 | 1.6695 | 1.6695 | 0.0 | 75.36 Neigh | 0.28004 | 0.28004 | 0.28004 | 0.0 | 12.64 Comm | 0.058078 | 0.058078 | 0.058078 | 0.0 | 2.62 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.05 Other | | 0.2064 | | | 9.32 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: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 152 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 : 910951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910951 -1322.6282 -1322.6282 2501.772 -2204.8717 3266.1578 6444.0298 -1322.6282 0 911000 -1322.6502 -1322.6502 -421.2494 228.46543 -1006.8454 -485.36824 -1322.6502 0 911100 -1322.6511 -1322.6511 -140.99493 -79.651042 -168.80842 -174.52533 -1322.6511 0 911200 -1322.6512 -1322.6512 -9.1045652 -5.5192488 -34.3308 12.536353 -1322.6512 0 911300 -1322.6512 -1322.6512 1.1478176 1.3319991 2.1938468 -0.082393032 -1322.6512 0 911400 -1322.6512 -1322.6512 -0.14651922 -0.14156428 0.00028724154 -0.29828064 -1322.6512 0 911500 -1322.6512 -1322.6512 -0.28775852 -0.18610196 -0.38883654 -0.28833705 -1322.6512 0 911600 -1322.6512 -1322.6512 -0.15741708 -0.19794512 -0.13535831 -0.13894781 -1322.6512 0 911642 -1322.6512 -1322.6512 -0.13825057 -0.36714324 0.024059878 -0.071668356 -1322.6512 0 Loop time of 1.96242 on 1 procs for 691 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.62823053 -1322.6511679 -1322.6511679 Force two-norm initial, final = 7.89721 0.000423955 Force max component initial, final = 6.5211 0.000371678 Final line search alpha, max atom move = 1 0.000371678 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3682 | 1.3682 | 1.3682 | 0.0 | 69.72 Neigh | 0.38182 | 0.38182 | 0.38182 | 0.0 | 19.46 Comm | 0.077909 | 0.077909 | 0.077909 | 0.0 | 3.97 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.05 Other | | 0.1333 | | | 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: 59893 ave 59893 max 59893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59893 Ave neighs/atom = 516.319 Neighbor list builds = 179 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 : 911642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911642 -1322.2285 -1322.2285 2149.4986 -1760.868 2582.0654 5627.2983 -1322.2285 0 911700 -1322.2464 -1322.2464 91.287926 90.306849 58.151434 125.40549 -1322.2464 0 911800 -1322.2468 -1322.2468 -11.289113 -20.148271 0.76661082 -14.48568 -1322.2468 0 911900 -1322.2468 -1322.2468 -1.3139797 -1.4861018 -1.1881698 -1.2676676 -1322.2468 0 912000 -1322.2468 -1322.2468 -0.76418059 -5.1595482 0.75970896 2.1072975 -1322.2468 0 912100 -1322.2468 -1322.2468 -0.033746381 -0.14439514 0.047960187 -0.0048041891 -1322.2468 0 912200 -1322.2468 -1322.2468 0.0010578451 0.0014572495 0.00075920181 0.00095708391 -1322.2468 0 912300 -1322.2468 -1322.2468 2.3404892e-05 -7.2699539e-05 -0.00029719958 0.0004401138 -1322.2468 0 912400 -1322.2468 -1322.2468 -2.9709429e-08 6.1272296e-08 -4.2431873e-08 -1.0796871e-07 -1322.2468 0 912500 -1322.2468 -1322.2468 -1.6509957e-07 -2.0421419e-08 -9.6624682e-08 -3.782526e-07 -1322.2468 0 912503 -1322.2468 -1322.2468 3.1719255e-08 -1.1760999e-09 2.3366639e-08 7.2967227e-08 -1322.2468 0 Loop time of 2.16295 on 1 procs for 861 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 = -1322.22854091 -1322.24680519 -1322.24680519 Force two-norm initial, final = 6.75401 1.01191e-10 Force max component initial, final = 5.69595 7.38545e-11 Final line search alpha, max atom move = 1 7.38545e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.71 | 1.71 | 1.71 | 0.0 | 79.06 Neigh | 0.17826 | 0.17826 | 0.17826 | 0.0 | 8.24 Comm | 0.071949 | 0.071949 | 0.071949 | 0.0 | 3.33 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.016755 | 0.016755 | 0.016755 | 0.0 | 0.77 Other | | 0.1857 | | | 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: 59885 ave 59885 max 59885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59885 Ave neighs/atom = 516.25 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 : 912503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912503 -1321.9133 -1321.9133 1716.8366 -1258.6854 1917.8104 4491.3848 -1321.9133 0 912600 -1321.9247 -1321.9247 -30.226712 109.32362 -174.4356 -25.568157 -1321.9247 0 912700 -1321.9249 -1321.9249 2.3461852 1.5345215 1.4307583 4.0732758 -1321.9249 0 912800 -1321.9249 -1321.9249 0.61964591 0.64350312 3.5539287 -2.3384941 -1321.9249 0 912900 -1321.9249 -1321.9249 -0.52753853 -0.68531755 -2.4027854 1.5054874 -1321.9249 0 913000 -1321.9249 -1321.9249 0.47100331 -0.12411027 -0.12566559 1.6627858 -1321.9249 0 913100 -1321.9249 -1321.9249 0.18135264 0.43039391 -0.23450178 0.3481658 -1321.9249 0 913200 -1321.9249 -1321.9249 0.028861893 0.16651856 0.032184577 -0.11211746 -1321.9249 0 913300 -1321.9249 -1321.9249 0.0028363762 0.015765569 -0.0059428407 -0.0013135993 -1321.9249 0 913400 -1321.9249 -1321.9249 5.1405314e-06 0.00014416008 -0.00017282406 4.4085575e-05 -1321.9249 0 913500 -1321.9249 -1321.9249 1.3364857e-06 -1.9751141e-07 1.1100872e-06 3.0968812e-06 -1321.9249 0 913600 -1321.9249 -1321.9249 -1.0746206e-08 1.3875171e-08 -1.8494005e-08 -2.7619785e-08 -1321.9249 0 913700 -1321.9249 -1321.9249 9.6955683e-09 9.1114309e-09 9.9021161e-09 1.0073158e-08 -1321.9249 0 913714 -1321.9249 -1321.9249 5.8083954e-09 4.7457006e-09 5.7888401e-09 6.8906454e-09 -1321.9249 0 Loop time of 1.98782 on 1 procs for 1211 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 = -1321.91331612 -1321.92489872 -1321.92489872 Force two-norm initial, final = 5.29685 1.5982e-11 Force max component initial, final = 4.54713 6.97597e-12 Final line search alpha, max atom move = 1 6.97597e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5649 | 1.5649 | 1.5649 | 0.0 | 78.72 Neigh | 0.15701 | 0.15701 | 0.15701 | 0.0 | 7.90 Comm | 0.073024 | 0.073024 | 0.073024 | 0.0 | 3.67 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.02 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.07 Other | | 0.1912 | | | 9.62 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: 59789 ave 59789 max 59789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59789 Ave neighs/atom = 515.422 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 : 913714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913714 -1321.7014 -1321.7014 1160.4165 -771.70038 1219.343 3033.6069 -1321.7014 0 913800 -1321.7067 -1321.7067 211.62616 163.86485 346.32575 124.68788 -1321.7067 0 913900 -1321.7067 -1321.7067 -2.4391453 -3.9620902 -3.4223525 0.06700686 -1321.7067 0 914000 -1321.7067 -1321.7067 -1.814382 -0.81542077 3.0389969 -7.6667221 -1321.7067 0 914100 -1321.7067 -1321.7067 0.41411114 0.28583847 0.42462107 0.53187387 -1321.7067 0 914200 -1321.7067 -1321.7067 0.019323077 0.041600571 -0.051576664 0.067945324 -1321.7067 0 914300 -1321.7067 -1321.7067 -0.0445771 -0.055124827 -0.0094223379 -0.069184133 -1321.7067 0 914400 -1321.7067 -1321.7067 0.02124083 0.01631457 0.016359813 0.031048108 -1321.7067 0 914403 -1321.7067 -1321.7067 0.0038527018 0.005345389 -0.001026381 0.0072390973 -1321.7067 0 Loop time of 1.27257 on 1 procs for 689 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.70139691 -1321.70674118 -1321.70674118 Force two-norm initial, final = 3.5319 1.10088e-05 Force max component initial, final = 3.07178 7.33006e-06 Final line search alpha, max atom move = 1 7.33006e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94305 | 0.94305 | 0.94305 | 0.0 | 74.11 Neigh | 0.16183 | 0.16183 | 0.16183 | 0.0 | 12.72 Comm | 0.044931 | 0.044931 | 0.044931 | 0.0 | 3.53 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.06 Other | | 0.1218 | | | 9.57 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: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 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 : 914403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914403 -1321.6016 -1321.6016 522.11771 -411.82618 554.31787 1423.8615 -1321.6016 0 914500 -1321.6028 -1321.6028 -7.9627395 16.019213 -30.972554 -8.9348777 -1321.6028 0 914600 -1321.6028 -1321.6028 -2.1185617 -0.43246715 -4.8977461 -1.025472 -1321.6028 0 914700 -1321.6028 -1321.6028 -1.1203789 -0.42943504 0.3913746 -3.3230761 -1321.6028 0 914800 -1321.6028 -1321.6028 0.47395179 0.33325894 0.35922392 0.72937251 -1321.6028 0 914900 -1321.6028 -1321.6028 0.23926511 0.36677704 0.19101909 0.15999919 -1321.6028 0 915000 -1321.6028 -1321.6028 0.10173014 -0.033565898 0.036102753 0.30265356 -1321.6028 0 915100 -1321.6028 -1321.6028 0.059127927 0.036971459 0.0563304 0.084081922 -1321.6028 0 915197 -1321.6028 -1321.6028 -5.7272508e-05 -0.00020745336 -0.00015938793 0.00019502376 -1321.6028 0 Loop time of 1.3742 on 1 procs for 794 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 = -1321.60159291 -1321.60281044 -1321.60281044 Force two-norm initial, final = 1.66521 7.39884e-07 Force max component initial, final = 1.44195 2.10104e-07 Final line search alpha, max atom move = 1 2.10104e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0912 | 1.0912 | 1.0912 | 0.0 | 79.41 Neigh | 0.10614 | 0.10614 | 0.10614 | 0.0 | 7.72 Comm | 0.048517 | 0.048517 | 0.048517 | 0.0 | 3.53 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.07 Other | | 0.1271 | | | 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: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 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 : 915197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915197 -1321.617 -1321.617 -84.608134 2.016194 -73.474127 -182.36647 -1321.617 0 915200 -1321.617 -1321.617 51.273008 -59.558558 70.943706 142.43388 -1321.617 0 915300 -1321.617 -1321.617 1.6552858 -0.88373283 2.5356085 3.3139818 -1321.617 0 915400 -1321.617 -1321.617 0.39849248 -0.090542258 1.5025014 -0.21648172 -1321.617 0 915500 -1321.617 -1321.617 -0.44271646 -0.10776258 -0.1597272 -1.0606596 -1321.617 0 915543 -1321.617 -1321.617 -0.19903616 -0.42248149 0.13384665 -0.30847363 -1321.617 0 Loop time of 0.669192 on 1 procs for 346 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.6170325 -1321.61704953 -1321.61704953 Force two-norm initial, final = 0.205445 0.00058949 Force max component initial, final = 0.184693 0.000427867 Final line search alpha, max atom move = 1 0.000427867 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56443 | 0.56443 | 0.56443 | 0.0 | 84.34 Neigh | 0.034014 | 0.034014 | 0.034014 | 0.0 | 5.08 Comm | 0.019867 | 0.019867 | 0.019867 | 0.0 | 2.97 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.06 Other | | 0.05038 | | | 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: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915543 -1321.7465 -1321.7465 -652.66291 446.92502 -673.05093 -1731.8628 -1321.7465 0 915600 -1321.7483 -1321.7483 -128.30952 -415.20555 77.125514 -46.848524 -1321.7483 0 915700 -1321.7483 -1321.7483 2.3314742 3.1606803 1.8215178 2.0122245 -1321.7483 0 915800 -1321.7483 -1321.7483 1.7534385 2.1492516 1.4077117 1.7033523 -1321.7483 0 915900 -1321.7483 -1321.7483 0.10266427 0.069689186 0.29553587 -0.057232247 -1321.7483 0 916000 -1321.7483 -1321.7483 0.01904328 -0.019131592 0.040221473 0.036039959 -1321.7483 0 916100 -1321.7483 -1321.7483 0.024516174 0.030617768 0.015530815 0.027399938 -1321.7483 0 916163 -1321.7483 -1321.7483 -0.013182722 -0.0047184685 -0.021044551 -0.013785145 -1321.7483 0 Loop time of 1.16896 on 1 procs for 620 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.74652612 -1321.74833199 -1321.74833199 Force two-norm initial, final = 2.00887 2.87796e-05 Force max component initial, final = 1.75394 2.13116e-05 Final line search alpha, max atom move = 1 2.13116e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88203 | 0.88203 | 0.88203 | 0.0 | 75.45 Neigh | 0.14308 | 0.14308 | 0.14308 | 0.0 | 12.24 Comm | 0.039975 | 0.039975 | 0.039975 | 0.0 | 3.42 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.06 Other | | 0.103 | | | 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 916163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916163 -1321.9865 -1321.9865 -1243.6499 838.92979 -1303.407 -3266.4725 -1321.9865 0 916200 -1321.9924 -1321.9924 53.056542 24.539729 -19.410097 154.03999 -1321.9924 0 916300 -1321.9928 -1321.9928 9.4973518 14.282441 -8.5115825 22.721197 -1321.9928 0 916400 -1321.9929 -1321.9929 -0.93260458 -1.0392262 -1.9549852 0.19639766 -1321.9929 0 916500 -1321.9929 -1321.9929 1.5388525 1.8475453 0.54958086 2.2194315 -1321.9929 0 916600 -1321.9929 -1321.9929 -0.34978801 -0.54635585 -0.067706327 -0.43530187 -1321.9929 0 916700 -1321.9929 -1321.9929 -0.4937187 -0.83689981 -0.65131103 0.0070547418 -1321.9929 0 916800 -1321.9929 -1321.9929 -0.21773082 -0.19398141 -0.20058396 -0.25862709 -1321.9929 0 916900 -1321.9929 -1321.9929 0.20508008 0.24401689 0.2879682 0.083255153 -1321.9929 0 916968 -1321.9929 -1321.9929 -0.0023243315 0.011348434 -0.0086435476 -0.0096778806 -1321.9929 0 Loop time of 1.57178 on 1 procs for 805 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.9865185 -1321.99285589 -1321.99285589 Force two-norm initial, final = 3.7944 1.76597e-05 Force max component initial, final = 3.30789 1.14903e-05 Final line search alpha, max atom move = 1 1.14903e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1576 | 1.1576 | 1.1576 | 0.0 | 73.65 Neigh | 0.20689 | 0.20689 | 0.20689 | 0.0 | 13.16 Comm | 0.052357 | 0.052357 | 0.052357 | 0.0 | 3.33 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.06 Other | | 0.1538 | | | 9.78 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: 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 = 172 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 : 916968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916968 -1322.326 -1322.326 -1653.2871 1318.0068 -1861.0884 -4416.7795 -1322.326 0 917000 -1322.3371 -1322.3371 -669.341 -451.06103 -968.0913 -588.87068 -1322.3371 0 917100 -1322.3382 -1322.3382 14.436616 11.466042 23.865045 7.9787607 -1322.3382 0 917200 -1322.3383 -1322.3383 1.2608557 1.1724488 1.2131371 1.3969813 -1322.3383 0 917300 -1322.3383 -1322.3383 -0.071008528 -0.96523094 1.3349193 -0.58271393 -1322.3383 0 917400 -1322.3383 -1322.3383 -0.367471 -0.19982971 -2.6201835 1.7176002 -1322.3383 0 917500 -1322.3383 -1322.3383 0.36165759 0.41724309 0.41084315 0.25688652 -1322.3383 0 917600 -1322.3383 -1322.3383 0.056388766 -0.028648122 -0.0093857882 0.20720021 -1322.3383 0 917700 -1322.3383 -1322.3383 0.00035983869 0.0066262893 -0.0020229424 -0.0035238309 -1322.3383 0 917800 -1322.3383 -1322.3383 0.0011440954 0.00099576859 0.0012837388 0.0011527788 -1322.3383 0 917900 -1322.3383 -1322.3383 1.8994241e-06 -3.8969533e-07 -2.9987098e-06 9.0866774e-06 -1322.3383 0 917939 -1322.3383 -1322.3383 -1.7284785e-07 2.2406531e-07 8.3423403e-07 -1.5768429e-06 -1322.3383 0 Loop time of 1.85028 on 1 procs for 971 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.32596911 -1322.33826034 -1322.33826034 Force two-norm initial, final = 5.22117 2.01002e-09 Force max component initial, final = 4.47219 1.59668e-09 Final line search alpha, max atom move = 1 1.59668e-09 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4341 | 1.4341 | 1.4341 | 0.0 | 77.51 Neigh | 0.18994 | 0.18994 | 0.18994 | 0.0 | 10.27 Comm | 0.069685 | 0.069685 | 0.069685 | 0.0 | 3.77 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.06 Other | | 0.1552 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917939 -1322.7415 -1322.7415 -2017.5455 1711.2149 -2430.1612 -5333.6903 -1322.7415 0 918000 -1322.7592 -1322.7592 -652.26598 -937.57152 -737.36813 -281.85829 -1322.7592 0 918100 -1322.7598 -1322.7598 9.9939758 12.231559 4.4867535 13.263615 -1322.7598 0 918200 -1322.7598 -1322.7598 4.2494362 -4.088076 6.2561678 10.580217 -1322.7598 0 918300 -1322.7598 -1322.7598 0.22961444 -0.42741161 0.94493154 0.17132338 -1322.7598 0 918400 -1322.7598 -1322.7598 0.23157281 0.42667462 -0.17495749 0.4430013 -1322.7598 0 918500 -1322.7598 -1322.7598 0.045181531 0.003652244 -0.078398321 0.21029067 -1322.7598 0 918600 -1322.7598 -1322.7598 0.0067122422 -0.0058193409 0.033297896 -0.007341828 -1322.7598 0 918700 -1322.7598 -1322.7598 0.0002187671 0.00018786338 0.00019708608 0.00027135184 -1322.7598 0 918800 -1322.7598 -1322.7598 5.5014433e-07 6.8254062e-07 4.1067196e-07 5.5722042e-07 -1322.7598 0 918900 -1322.7598 -1322.7598 -5.7383426e-08 -2.2174175e-07 3.0171461e-07 -2.5212313e-07 -1322.7598 0 918904 -1322.7598 -1322.7598 2.3028088e-07 2.6789939e-08 4.7613845e-07 1.8791425e-07 -1322.7598 0 Loop time of 1.59463 on 1 procs for 965 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 = -1322.74154351 -1322.75980706 -1322.75980706 Force two-norm initial, final = 6.40653 5.2268e-10 Force max component initial, final = 5.39966 4.81959e-10 Final line search alpha, max atom move = 1 4.81959e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2453 | 1.2453 | 1.2453 | 0.0 | 78.09 Neigh | 0.13902 | 0.13902 | 0.13902 | 0.0 | 8.72 Comm | 0.056891 | 0.056891 | 0.056891 | 0.0 | 3.57 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.07 Other | | 0.1521 | | | 9.54 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918904 -1323.1938 -1323.1938 -2239.0408 2144.4254 -2964.2399 -5897.3078 -1323.1938 0 919000 -1323.2152 -1323.2152 -37.157918 -49.939518 -11.662344 -49.871893 -1323.2152 0 919100 -1323.2154 -1323.2154 -12.890915 -30.865905 7.0823605 -14.8892 -1323.2154 0 919200 -1323.2154 -1323.2154 2.7161576 5.1713168 -2.8726356 5.8497916 -1323.2154 0 919300 -1323.2154 -1323.2154 1.8754637 6.1970764 -1.1212466 0.55056121 -1323.2154 0 919400 -1323.2154 -1323.2154 0.91173899 0.41949298 1.2291273 1.0865967 -1323.2154 0 919500 -1323.2154 -1323.2154 -0.022098527 -0.017526775 -0.031045296 -0.01772351 -1323.2154 0 919600 -1323.2154 -1323.2154 8.3479416e-05 0.00011905172 0.00014542895 -1.404242e-05 -1323.2154 0 919700 -1323.2154 -1323.2154 -2.6920901e-09 -4.8059617e-08 -2.0971466e-09 4.2080493e-08 -1323.2154 0 919797 -1323.2154 -1323.2154 7.090988e-09 1.7873755e-09 1.1812007e-08 7.6735815e-09 -1323.2154 0 Loop time of 2.05207 on 1 procs for 893 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.1937568 -1323.21540129 -1323.21540129 Force two-norm initial, final = 7.25446 2.03613e-11 Force max component initial, final = 5.969 1.19541e-11 Final line search alpha, max atom move = 1 1.19541e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5359 | 1.5359 | 1.5359 | 0.0 | 74.85 Neigh | 0.26249 | 0.26249 | 0.26249 | 0.0 | 12.79 Comm | 0.061113 | 0.061113 | 0.061113 | 0.0 | 2.98 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.05 Other | | 0.1912 | | | 9.32 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: 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 = 218 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 : 919797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919797 -1323.6158 -1323.6158 -1990.8253 2655.2058 -3416.5621 -5211.1195 -1323.6158 0 919800 -1323.6181 -1323.6181 571.98879 -2513.0262 2944.0418 1284.9508 -1323.6181 0 919900 -1323.6338 -1323.6338 -176.8118 141.27848 -523.37325 -148.34063 -1323.6338 0 920000 -1323.634 -1323.634 0.7497925 -6.1361742 11.55383 -3.1682783 -1323.634 0 920100 -1323.634 -1323.634 1.3115694 -4.9892561 4.8092371 4.1147271 -1323.634 0 920200 -1323.634 -1323.634 0.036739318 0.066779478 0.040955003 0.0024834725 -1323.634 0 920266 -1323.634 -1323.634 -0.033116244 -0.061465054 -0.03411931 -0.0037643691 -1323.634 0 Loop time of 1.05202 on 1 procs for 469 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.61579988 -1323.63401789 -1323.63401789 Force two-norm initial, final = 7.05387 0.000144729 Force max component initial, final = 5.27326 6.21719e-05 Final line search alpha, max atom move = 1 6.21719e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71812 | 0.71812 | 0.71812 | 0.0 | 68.26 Neigh | 0.18084 | 0.18084 | 0.18084 | 0.0 | 17.19 Comm | 0.035205 | 0.035205 | 0.035205 | 0.0 | 3.35 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.06 Other | | 0.1172 | | | 11.14 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: 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 = 145 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 : 920266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920266 -1323.9041 -1323.9041 -1316.7785 3224.4989 -3685.8626 -3488.9718 -1323.9041 0 920300 -1323.9123 -1323.9123 -66.55259 -164.5435 28.9018 -64.016072 -1323.9123 0 920400 -1323.9129 -1323.9129 13.795914 4.3537819 21.022544 16.011417 -1323.9129 0 920500 -1323.9129 -1323.9129 -1.9406512 -4.8348843 -0.60823629 -0.3788329 -1323.9129 0 920600 -1323.9129 -1323.9129 -1.4908075 -1.7015267 -2.2164336 -0.5544621 -1323.9129 0 920700 -1323.9129 -1323.9129 -0.80325787 -1.0557516 -0.61534572 -0.73867627 -1323.9129 0 920800 -1323.9129 -1323.9129 -0.18284588 -0.143057 -0.3020004 -0.10348024 -1323.9129 0 920900 -1323.9129 -1323.9129 -0.0025764859 0.0075343947 -0.016802785 0.001538933 -1323.9129 0 921000 -1323.9129 -1323.9129 -0.0020236823 -0.001922469 -0.0023274766 -0.0018211014 -1323.9129 0 921100 -1323.9129 -1323.9129 1.4243834e-07 1.8593995e-07 5.7672034e-07 -3.3534527e-07 -1323.9129 0 921146 -1323.9129 -1323.9129 -7.8931279e-08 -1.1336656e-07 1.533447e-08 -1.3876175e-07 -1323.9129 0 Loop time of 1.91203 on 1 procs for 880 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.9041272 -1323.91286804 -1323.91286804 Force two-norm initial, final = 6.18631 1.84755e-10 Force max component initial, final = 3.72907 1.40394e-10 Final line search alpha, max atom move = 1 1.40394e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4325 | 1.4325 | 1.4325 | 0.0 | 74.92 Neigh | 0.2109 | 0.2109 | 0.2109 | 0.0 | 11.03 Comm | 0.075044 | 0.075044 | 0.075044 | 0.0 | 3.92 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.06 Other | | 0.1922 | | | 10.05 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 = 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 : 921146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921146 -1323.9317 -1323.9317 -90.795032 3671.7444 -3701.2627 -242.86687 -1323.9317 0 921200 -1323.9328 -1323.9328 -3.7182541 -19.029268 -2.7803263 10.654832 -1323.9328 0 921300 -1323.9328 -1323.9328 -0.063076095 -0.10146146 1.2359714 -1.3237382 -1323.9328 0 921400 -1323.9328 -1323.9328 -0.12420194 -0.12708901 -0.22087066 -0.024646138 -1323.9328 0 921500 -1323.9328 -1323.9328 -0.015477216 -0.014626886 -0.014448723 -0.017356039 -1323.9328 0 921600 -1323.9328 -1323.9328 0.00053650047 0.0044713263 -0.0024972756 -0.00036454931 -1323.9328 0 921667 -1323.9328 -1323.9328 -1.1248459e-05 -2.3470534e-05 -1.3538751e-05 3.2639073e-06 -1323.9328 0 Loop time of 1.04279 on 1 procs for 521 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.93171937 -1323.93277903 -1323.93277903 Force two-norm initial, final = 5.28028 1.02198e-07 Force max component initial, final = 3.74417 2.37359e-08 Final line search alpha, max atom move = 1 2.37359e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8087 | 0.8087 | 0.8087 | 0.0 | 77.55 Neigh | 0.039526 | 0.039526 | 0.039526 | 0.0 | 3.79 Comm | 0.032588 | 0.032588 | 0.032588 | 0.0 | 3.13 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.06 Other | | 0.1612 | | | 15.46 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 = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921667 -1323.5911 -1323.5911 1647.1756 3893.3843 -3382.6597 4430.8024 -1323.5911 0 921700 -1323.6027 -1323.6027 425.9775 -95.574313 941.69216 431.81467 -1323.6027 0 921800 -1323.6037 -1323.6037 -7.3791006 -7.4634867 -6.3996972 -8.2741178 -1323.6037 0 921900 -1323.6038 -1323.6038 -3.9155152 -3.3900315 -5.2476975 -3.1088166 -1323.6038 0 922000 -1323.6038 -1323.6038 0.48489171 0.21146597 0.61289766 0.63031148 -1323.6038 0 922100 -1323.6038 -1323.6038 -0.17287324 -0.13526176 0.08815729 -0.47151524 -1323.6038 0 922200 -1323.6038 -1323.6038 0.00034262507 0.021397094 -0.030746338 0.010377119 -1323.6038 0 922300 -1323.6038 -1323.6038 0.0099122045 -0.02156177 0.0041700204 0.047128363 -1323.6038 0 922400 -1323.6038 -1323.6038 -4.563986e-05 -6.0087203e-05 -4.063219e-05 -3.6200187e-05 -1323.6038 0 922473 -1323.6038 -1323.6038 -4.2399539e-06 -4.7709308e-06 -3.2182688e-06 -4.7306621e-06 -1323.6038 0 Loop time of 2.34917 on 1 procs for 806 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 = -1323.59110798 -1323.6037545 -1323.6037545 Force two-norm initial, final = 7.02606 7.80767e-09 Force max component initial, final = 4.48212 4.82588e-09 Final line search alpha, max atom move = 1 4.82588e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6903 | 1.6903 | 1.6903 | 0.0 | 71.95 Neigh | 0.32273 | 0.32273 | 0.32273 | 0.0 | 13.74 Comm | 0.084124 | 0.084124 | 0.084124 | 0.0 | 3.58 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.04 Other | | 0.2508 | | | 10.67 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: 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 = 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 : 922473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922473 -1322.8644 -1322.8644 3582.7456 3767.4985 -2750.7568 9731.4951 -1322.8644 0 922500 -1322.913 -1322.913 193.74736 313.12182 -19.655282 287.77554 -1322.913 0 922600 -1322.918 -1322.918 -46.522191 -78.127672 41.38338 -102.82228 -1322.918 0 922700 -1322.9183 -1322.9183 -5.4304076 -37.173688 39.558765 -18.6763 -1322.9183 0 922800 -1322.9183 -1322.9183 2.0975814 2.0522268 2.0206129 2.2199044 -1322.9183 0 922900 -1322.9183 -1322.9183 -0.32421122 -0.99463742 0.41748266 -0.39547891 -1322.9183 0 923000 -1322.9183 -1322.9183 0.31128941 0.35787922 -0.19706784 0.77305684 -1322.9183 0 923100 -1322.9183 -1322.9183 0.19559351 0.046202843 -0.12890138 0.66947905 -1322.9183 0 923138 -1322.9183 -1322.9183 0.1443354 0.01361178 0.20760871 0.2117857 -1322.9183 0 Loop time of 2.15411 on 1 procs for 665 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.86441321 -1322.91829848 -1322.91829848 Force two-norm initial, final = 11.359 0.000324422 Force max component initial, final = 9.8457 0.000214249 Final line search alpha, max atom move = 1 0.000214249 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5516 | 1.5516 | 1.5516 | 0.0 | 72.03 Neigh | 0.34577 | 0.34577 | 0.34577 | 0.0 | 16.05 Comm | 0.053138 | 0.053138 | 0.053138 | 0.0 | 2.47 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.04 Other | | 0.2025 | | | 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: 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 = 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 : 923138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923138 -1321.8507 -1321.8507 5161.0429 3135.4634 -2026.9748 14374.64 -1321.8507 0 923200 -1321.9582 -1321.9582 -560.37754 -1155.356 -542.92002 17.143408 -1321.9582 0 923300 -1321.9605 -1321.9605 -32.09864 -103.07147 6.5740122 0.20153657 -1321.9605 0 923400 -1321.9606 -1321.9606 -4.4610884 6.9551929 -9.0227988 -11.315659 -1321.9606 0 923500 -1321.9606 -1321.9606 3.286768 -0.88994124 6.1853381 4.564907 -1321.9606 0 923600 -1321.9606 -1321.9606 -3.3847771 -0.27381846 -3.5368693 -6.3436435 -1321.9606 0 923700 -1321.9606 -1321.9606 0.45025457 0.81544469 0.9357199 -0.40040086 -1321.9606 0 923800 -1321.9606 -1321.9606 0.080085558 0.041014357 0.10417603 0.09506629 -1321.9606 0 923900 -1321.9606 -1321.9606 5.6208434e-06 -5.7145034e-05 2.37087e-05 5.0298864e-05 -1321.9606 0 923920 -1321.9606 -1321.9606 9.7996975e-06 -0.00011392444 -3.2687648e-05 0.00017601118 -1321.9606 0 Loop time of 1.77981 on 1 procs for 782 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.8507455 -1321.96057844 -1321.96057844 Force two-norm initial, final = 15.7126 2.15355e-07 Force max component initial, final = 14.5481 1.78112e-07 Final line search alpha, max atom move = 1 1.78112e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2393 | 1.2393 | 1.2393 | 0.0 | 69.63 Neigh | 0.27712 | 0.27712 | 0.27712 | 0.0 | 15.57 Comm | 0.079616 | 0.079616 | 0.079616 | 0.0 | 4.47 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.06 Other | | 0.1825 | | | 10.25 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: 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 = 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 : 923920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923920 -1320.707 -1320.707 6107.3682 2277.6984 -1341.4481 17385.854 -1320.707 0 924000 -1320.8551 -1320.8551 -54.846006 20.800368 -47.46571 -137.87268 -1320.8551 0 924100 -1320.8583 -1320.8583 -21.690628 -71.676323 45.331437 -38.726997 -1320.8583 0 924200 -1320.8584 -1320.8584 -32.052993 -62.906412 -35.430711 2.178146 -1320.8584 0 924300 -1320.8584 -1320.8584 -11.821732 2.6597366 -45.050717 6.9257845 -1320.8584 0 924400 -1320.8584 -1320.8584 -2.9661097 0.18151156 -3.6598435 -5.4199972 -1320.8584 0 924500 -1320.8584 -1320.8584 -0.079322404 -0.42172408 0.0049455506 0.17881132 -1320.8584 0 924600 -1320.8584 -1320.8584 -0.33280318 -0.64322238 -0.19566221 -0.15952495 -1320.8584 0 924700 -1320.8584 -1320.8584 0.048748774 0.08744048 0.053094508 0.0057113331 -1320.8584 0 924800 -1320.8584 -1320.8584 0.0086585725 0.0022473891 0.015562485 0.0081658434 -1320.8584 0 924900 -1320.8584 -1320.8584 -0.010611899 -0.0080626613 -0.012267454 -0.011505582 -1320.8584 0 924906 -1320.8584 -1320.8584 -2.4427404e-05 0.00053534406 0.00032184932 -0.00093047559 -1320.8584 0 Loop time of 2.31086 on 1 procs for 986 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.70698012 -1320.85837914 -1320.85837914 Force two-norm initial, final = 18.6236 2.17518e-06 Force max component initial, final = 17.6041 9.42042e-07 Final line search alpha, max atom move = 1 9.42042e-07 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6025 | 1.6025 | 1.6025 | 0.0 | 69.35 Neigh | 0.37989 | 0.37989 | 0.37989 | 0.0 | 16.44 Comm | 0.084765 | 0.084765 | 0.084765 | 0.0 | 3.67 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.011944 | 0.011944 | 0.011944 | 0.0 | 0.52 Other | | 0.2315 | | | 10.02 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: 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 = 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 : 924906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924906 -1319.5605 -1319.5605 6453.3202 1473.7354 -801.94886 18688.174 -1319.5605 0 925000 -1319.7252 -1319.7252 259.34234 598.50185 935.44656 -755.92139 -1319.7252 0 925100 -1319.7281 -1319.7281 22.356603 73.386181 -36.175462 29.859091 -1319.7281 0 925200 -1319.7281 -1319.7281 -12.355938 -10.999681 -4.8116775 -21.256455 -1319.7281 0 925300 -1319.7281 -1319.7281 -0.78594979 -1.0723958 -0.0021421724 -1.2833114 -1319.7281 0 925400 -1319.7281 -1319.7281 0.029726821 0.045633018 0.033030915 0.010516529 -1319.7281 0 925500 -1319.7281 -1319.7281 0.15997929 0.22375023 0.18797342 0.068214226 -1319.7281 0 925600 -1319.7281 -1319.7281 0.004601737 0.017871741 0.036029738 -0.040096268 -1319.7281 0 925621 -1319.7281 -1319.7281 0.047596606 0.053873659 0.029637781 0.059278377 -1319.7281 0 Loop time of 2.04135 on 1 procs for 715 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 = -1319.56047098 -1319.72809956 -1319.72809956 Force two-norm initial, final = 19.8578 8.66929e-05 Force max component initial, final = 18.9337 6.00519e-05 Final line search alpha, max atom move = 1 6.00519e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3954 | 1.3954 | 1.3954 | 0.0 | 68.36 Neigh | 0.33003 | 0.33003 | 0.33003 | 0.0 | 16.17 Comm | 0.093892 | 0.093892 | 0.093892 | 0.0 | 4.60 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.05 Other | | 0.2209 | | | 10.82 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: 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 = 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 : 925621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925621 -1318.49 -1318.49 6122.2519 522.27418 -458.67381 18303.155 -1318.49 0 925700 -1318.6464 -1318.6464 210.4875 233.6373 352.36013 45.465077 -1318.6464 0 925800 -1318.6483 -1318.6483 -0.37146796 -42.09048 43.996691 -3.0206147 -1318.6483 0 925900 -1318.6484 -1318.6484 -11.769082 0.42506423 -46.480215 10.747905 -1318.6484 0 926000 -1318.6484 -1318.6484 0.012798789 0.12903459 0.026835005 -0.11747323 -1318.6484 0 926100 -1318.6484 -1318.6484 -0.97877666 -1.0024711 -0.95313308 -0.98072577 -1318.6484 0 926200 -1318.6484 -1318.6484 -0.067895505 -0.07085469 -0.053260639 -0.079571186 -1318.6484 0 926216 -1318.6484 -1318.6484 -0.051665672 -0.062258288 -0.054246083 -0.038492644 -1318.6484 0 Loop time of 1.3402 on 1 procs for 595 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.48996951 -1318.64838038 -1318.64838038 Force two-norm initial, final = 19.3841 0.000149665 Force max component initial, final = 18.5555 6.31643e-05 Final line search alpha, max atom move = 1 6.31643e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90213 | 0.90213 | 0.90213 | 0.0 | 67.31 Neigh | 0.28497 | 0.28497 | 0.28497 | 0.0 | 21.26 Comm | 0.046943 | 0.046943 | 0.046943 | 0.0 | 3.50 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.05 Other | | 0.1053 | | | 7.86 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: 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 = 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 : 926216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926216 -1317.5256 -1317.5256 5644.5636 5.8298694 -233.76278 17161.624 -1317.5256 0 926300 -1317.6613 -1317.6613 -51.455199 -45.831072 -1.0791058 -107.45542 -1317.6613 0 926400 -1317.663 -1317.663 52.060434 15.29047 64.971359 75.919474 -1317.663 0 926500 -1317.6631 -1317.6631 3.1066257 -0.5549035 -0.37864637 10.253427 -1317.6631 0 926600 -1317.6632 -1317.6632 6.3362052 15.234498 4.1376924 -0.36357469 -1317.6632 0 926700 -1317.6632 -1317.6632 -1.5216987 -0.47691077 -4.0094866 -0.07869864 -1317.6632 0 926800 -1317.6632 -1317.6632 0.41598914 0.61421542 0.1927373 0.44101472 -1317.6632 0 926826 -1317.6632 -1317.6632 -0.052041437 0.48068255 -0.32529951 -0.31150735 -1317.6632 0 Loop time of 1.33573 on 1 procs for 610 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 = -1317.52564996 -1317.66315787 -1317.66315787 Force two-norm initial, final = 18.1496 0.0007768 Force max component initial, final = 17.4093 0.000487969 Final line search alpha, max atom move = 1 0.000487969 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87644 | 0.87644 | 0.87644 | 0.0 | 65.62 Neigh | 0.28771 | 0.28771 | 0.28771 | 0.0 | 21.54 Comm | 0.063075 | 0.063075 | 0.063075 | 0.0 | 4.72 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.05 Other | | 0.1076 | | | 8.06 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 = 257 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 : 926826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926826 -1316.681 -1316.681 5057.2621 -280.37258 -91.089255 15543.248 -1316.681 0 926900 -1316.791 -1316.791 -1077.2447 -942.74745 314.35214 -2603.3387 -1316.791 0 927000 -1316.7932 -1316.7932 43.881071 5.8687281 64.022008 61.752479 -1316.7932 0 927100 -1316.7933 -1316.7933 3.9706955 5.4479376 11.734387 -5.2702379 -1316.7933 0 927200 -1316.7933 -1316.7933 -10.227874 -6.5185532 -17.185018 -6.9800512 -1316.7933 0 927300 -1316.7933 -1316.7933 -0.031511403 -0.52779743 0.31895371 0.11430951 -1316.7933 0 927400 -1316.7933 -1316.7933 0.11456378 0.069012639 0.20602801 0.068650678 -1316.7933 0 927500 -1316.7933 -1316.7933 -0.00048135989 0.00062625413 -0.00067452845 -0.0013958054 -1316.7933 0 927553 -1316.7933 -1316.7933 1.3280113e-05 -0.00052025556 0.00038070652 0.00017938939 -1316.7933 0 Loop time of 1.6749 on 1 procs for 727 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.68101056 -1316.79326531 -1316.79326531 Force two-norm initial, final = 16.4246 6.99473e-07 Force max component initial, final = 15.7772 5.28435e-07 Final line search alpha, max atom move = 1 5.28435e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1001 | 1.1001 | 1.1001 | 0.0 | 65.68 Neigh | 0.33879 | 0.33879 | 0.33879 | 0.0 | 20.23 Comm | 0.06673 | 0.06673 | 0.06673 | 0.0 | 3.98 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.05 Other | | 0.1683 | | | 10.05 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: 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 = 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 : 927553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927553 -1316.7935 -1316.7935 -1.2464754 -0.295874 0.45439703 -3.8979493 -1316.7935 0 927600 -1316.7935 -1316.7935 0.0019042653 0.0054905765 -0.015359003 0.015581222 -1316.7935 0 927700 -1316.7935 -1316.7935 0.0024269956 0.0015200814 0.0031636978 0.0025972077 -1316.7935 0 927800 -1316.7935 -1316.7935 -2.9241573e-06 -1.3001425e-05 5.9885336e-06 -1.7595809e-06 -1316.7935 0 927866 -1316.7935 -1316.7935 -9.1450324e-08 -5.4217396e-08 -1.8225661e-07 -3.7876963e-08 -1316.7935 0 Loop time of 0.449578 on 1 procs for 313 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.79350615 -1316.79350616 -1316.79350616 Force two-norm initial, final = 0.00415339 2.37762e-10 Force max component initial, final = 0.00395891 1.85107e-10 Final line search alpha, max atom move = 1 1.85107e-10 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38572 | 0.38572 | 0.38572 | 0.0 | 85.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015896 | 0.015896 | 0.015896 | 0.0 | 3.54 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.08 Other | | 0.04756 | | | 10.58 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: 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 = 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 : 927866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927866 -1315.9579 -1315.9579 4377.0347 -484.34519 -25.625412 13641.075 -1315.9579 0 927900 -1316.0391 -1316.0391 -494.56359 -712.36709 -453.45442 -317.86926 -1316.0391 0 928000 -1316.0439 -1316.0439 -32.673408 183.27505 40.414989 -321.71026 -1316.0439 0 928100 -1316.0442 -1316.0442 6.0012971 6.2526467 18.584455 -6.8332106 -1316.0442 0 928200 -1316.0442 -1316.0442 13.235837 4.6628062 19.926484 15.118221 -1316.0442 0 928300 -1316.0442 -1316.0442 2.6321314 1.9582264 3.6702414 2.2679263 -1316.0442 0 928400 -1316.0442 -1316.0442 0.83252834 2.1368585 -1.0655863 1.4263129 -1316.0442 0 928500 -1316.0442 -1316.0442 -0.012079796 -0.050689421 0.0078463143 0.0066037185 -1316.0442 0 928523 -1316.0442 -1316.0442 -0.00096207225 -0.025111006 0.01919384 0.0030309493 -1316.0442 0 Loop time of 1.50325 on 1 procs for 657 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 = -1315.95785853 -1316.04421501 -1316.04421501 Force two-norm initial, final = 14.4105 3.75982e-05 Force max component initial, final = 13.8544 2.55185e-05 Final line search alpha, max atom move = 1 2.55185e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99332 | 0.99332 | 0.99332 | 0.0 | 66.08 Neigh | 0.2941 | 0.2941 | 0.2941 | 0.0 | 19.56 Comm | 0.065807 | 0.065807 | 0.065807 | 0.0 | 4.38 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.05 Other | | 0.1491 | | | 9.92 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: 59726 ave 59726 max 59726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59726 Ave neighs/atom = 514.879 Neighbor list builds = 239 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 : 928523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928523 -1315.3494 -1315.3494 3670.712 -623.467 42.359342 11593.244 -1315.3494 0 928600 -1315.412 -1315.412 -72.199135 -43.794103 -222.00184 49.198533 -1315.412 0 928700 -1315.4125 -1315.4125 35.386325 60.241104 20.953275 24.964596 -1315.4125 0 928800 -1315.4125 -1315.4125 -3.7499222 -3.374897 -5.3280559 -2.5468138 -1315.4125 0 928900 -1315.4125 -1315.4125 -0.8281165 1.137875 -1.7305205 -1.891704 -1315.4125 0 929000 -1315.4125 -1315.4125 0.70656806 2.1070142 0.19629922 -0.18360925 -1315.4125 0 929048 -1315.4125 -1315.4125 0.015983494 0.033225612 0.019957173 -0.005232302 -1315.4125 0 Loop time of 1.12588 on 1 procs for 525 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.3493725 -1315.41252848 -1315.41252848 Force two-norm initial, final = 12.2538 0.000137497 Force max component initial, final = 11.7806 3.37795e-05 Final line search alpha, max atom move = 1 3.37795e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70419 | 0.70419 | 0.70419 | 0.0 | 62.55 Neigh | 0.27306 | 0.27306 | 0.27306 | 0.0 | 24.25 Comm | 0.039441 | 0.039441 | 0.039441 | 0.0 | 3.50 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.06 Other | | 0.1084 | | | 9.63 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: 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 = 175 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 : 929048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929048 -1314.8489 -1314.8489 3002.9668 -626.29824 31.700872 9603.4979 -1314.8489 0 929100 -1314.8912 -1314.8912 -401.04074 -474.18169 -1142.1715 413.23094 -1314.8912 0 929200 -1314.8926 -1314.8926 -10.027291 -12.499278 -11.984528 -5.5980674 -1314.8926 0 929300 -1314.8927 -1314.8927 -1.120409 6.518633 10.482821 -20.362681 -1314.8927 0 929400 -1314.8927 -1314.8927 1.4530861 0.54409658 7.1231652 -3.3080034 -1314.8927 0 929500 -1314.8927 -1314.8927 2.7837938 3.6725647 2.4644127 2.2144039 -1314.8927 0 929600 -1314.8927 -1314.8927 0.13836007 0.27676989 0.044252346 0.094057983 -1314.8927 0 929700 -1314.8927 -1314.8927 0.016141047 0.0050692122 0.033599172 0.0097547558 -1314.8927 0 929791 -1314.8927 -1314.8927 0.00093212819 0.0026462867 0.00081563648 -0.00066553865 -1314.8927 0 Loop time of 1.37544 on 1 procs for 743 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.8488606 -1314.89266777 -1314.89266777 Force two-norm initial, final = 10.1534 5.01157e-06 Force max component initial, final = 9.76309 2.69139e-06 Final line search alpha, max atom move = 1 2.69139e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94767 | 0.94767 | 0.94767 | 0.0 | 68.90 Neigh | 0.27134 | 0.27134 | 0.27134 | 0.0 | 19.73 Comm | 0.048982 | 0.048982 | 0.048982 | 0.0 | 3.56 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.06 Other | | 0.1065 | | | 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: 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 = 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 : 929791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929791 -1314.4509 -1314.4509 2326.3257 -664.92488 5.6058192 7638.2961 -1314.4509 0 929800 -1314.4724 -1314.4724 -2257.5069 -618.89028 -6193.6813 40.050744 -1314.4724 0 929900 -1314.4789 -1314.4789 70.446214 298.06475 137.44997 -224.17607 -1314.4789 0 930000 -1314.4791 -1314.4791 -6.3123178 -8.4293407 -2.8951299 -7.6124828 -1314.4791 0 930100 -1314.4791 -1314.4791 2.3968005 2.839921 5.5253053 -1.1748248 -1314.4791 0 930200 -1314.4791 -1314.4791 0.81253362 0.41852026 0.69406353 1.3250171 -1314.4791 0 930300 -1314.4791 -1314.4791 -0.38218124 -0.87467209 0.13692262 -0.40879425 -1314.4791 0 930400 -1314.4791 -1314.4791 -0.14292516 -0.028029088 -0.18034051 -0.22040588 -1314.4791 0 930500 -1314.4791 -1314.4791 0.042326047 0.092567514 0.055359281 -0.020948655 -1314.4791 0 930600 -1314.4791 -1314.4791 0.0012430647 0.0030523584 0.0036162876 -0.0029394518 -1314.4791 0 930655 -1314.4791 -1314.4791 0.0005950102 -0.0029632176 0.0030969182 0.0016513301 -1314.4791 0 Loop time of 1.59182 on 1 procs for 864 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 = -1314.45091994 -1314.47909204 -1314.47909204 Force two-norm initial, final = 8.08747 4.70524e-06 Force max component initial, final = 7.76819 3.15044e-06 Final line search alpha, max atom move = 1 3.15044e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2004 | 1.2004 | 1.2004 | 0.0 | 75.41 Neigh | 0.17774 | 0.17774 | 0.17774 | 0.0 | 11.17 Comm | 0.066325 | 0.066325 | 0.066325 | 0.0 | 4.17 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.06 Other | | 0.1462 | | | 9.18 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: 59580 ave 59580 max 59580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59580 Ave neighs/atom = 513.621 Neighbor list builds = 154 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 : 930655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930655 -1314.1491 -1314.1491 1791.8851 -462.12634 26.650361 5811.1312 -1314.1491 0 930700 -1314.1647 -1314.1647 389.04422 165.40855 583.65589 418.06821 -1314.1647 0 930800 -1314.1656 -1314.1656 -10.008559 -20.400678 -25.602241 15.97724 -1314.1656 0 930900 -1314.1656 -1314.1656 4.1761745 3.9883302 4.5391722 4.001021 -1314.1656 0 931000 -1314.1656 -1314.1656 1.9820951 0.59017116 3.5765803 1.7795338 -1314.1656 0 931100 -1314.1656 -1314.1656 0.030758555 -1.0817974 1.92212 -0.74804694 -1314.1656 0 931200 -1314.1656 -1314.1656 -1.0195814 -1.151526 -1.972976 0.06575772 -1314.1656 0 931300 -1314.1656 -1314.1656 -0.39459696 -0.52203741 -0.55333042 -0.10842306 -1314.1656 0 931400 -1314.1656 -1314.1656 -0.063118853 -0.084077382 -0.025438196 -0.07984098 -1314.1656 0 931500 -1314.1656 -1314.1656 0.0004966563 -0.0014503112 0.0010771857 0.0018630944 -1314.1656 0 931600 -1314.1656 -1314.1656 7.0520878e-05 9.1185762e-05 5.0440693e-05 6.993618e-05 -1314.1656 0 931700 -1314.1656 -1314.1656 1.8338694e-06 2.6588691e-06 -2.5793351e-07 3.1006725e-06 -1314.1656 0 931710 -1314.1656 -1314.1656 9.2900414e-08 8.5590014e-08 2.2236738e-06 -2.0305626e-06 -1314.1656 0 Loop time of 1.96814 on 1 procs for 1055 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.14913788 -1314.16561653 -1314.16561653 Force two-norm initial, final = 6.14678 3.09515e-09 Force max component initial, final = 5.91176 2.26267e-09 Final line search alpha, max atom move = 1 2.26267e-09 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4588 | 1.4588 | 1.4588 | 0.0 | 74.12 Neigh | 0.2378 | 0.2378 | 0.2378 | 0.0 | 12.08 Comm | 0.075959 | 0.075959 | 0.075959 | 0.0 | 3.86 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.06 Other | | 0.1941 | | | 9.86 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: 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 = 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 : 931710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931710 -1313.9395 -1313.9395 1193.796 -382.76441 30.877049 3933.2755 -1313.9395 0 931800 -1313.9473 -1313.9473 -166.62157 -360.48139 1.0047834 -140.38811 -1313.9473 0 931900 -1313.9475 -1313.9475 -1.5108382 -2.2846831 -3.2317757 0.98394424 -1313.9475 0 932000 -1313.9475 -1313.9475 -1.6887141 -1.6982857 5.2463427 -8.6141993 -1313.9475 0 932060 -1313.9475 -1313.9475 0.56430825 0.67867674 0.58935447 0.42489355 -1313.9475 0 Loop time of 0.800489 on 1 procs for 350 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.93953328 -1313.94747304 -1313.94747304 Force two-norm initial, final = 4.172 0.00111342 Force max component initial, final = 4.00235 0.000690719 Final line search alpha, max atom move = 1 0.000690719 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48743 | 0.48743 | 0.48743 | 0.0 | 60.89 Neigh | 0.20393 | 0.20393 | 0.20393 | 0.0 | 25.48 Comm | 0.029697 | 0.029697 | 0.029697 | 0.0 | 3.71 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.05 Other | | 0.07897 | | | 9.87 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: 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 = 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 : 932060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932060 -1313.8196 -1313.8196 673.93333 -244.35221 9.9399674 2256.2122 -1313.8196 0 932100 -1313.8221 -1313.8221 36.239885 92.52086 10.767026 5.43177 -1313.8221 0 932200 -1313.8223 -1313.8223 -3.3099239 -1.6389098 -4.6407244 -3.6501374 -1313.8223 0 932300 -1313.8223 -1313.8223 -2.5391279 -2.8926524 -7.0341485 2.3094173 -1313.8223 0 932400 -1313.8223 -1313.8223 -0.63906952 0.32928659 -1.4508133 -0.79568189 -1313.8223 0 932500 -1313.8223 -1313.8223 0.01641341 0.36295744 0.084096902 -0.39781412 -1313.8223 0 932600 -1313.8223 -1313.8223 0.65616748 0.39332829 0.64801784 0.9271563 -1313.8223 0 932700 -1313.8223 -1313.8223 -0.16430468 -0.54727525 -0.17135593 0.22571714 -1313.8223 0 932800 -1313.8223 -1313.8223 -0.0084837597 0.047201589 -0.04804625 -0.024606619 -1313.8223 0 932900 -1313.8223 -1313.8223 -1.458122e-05 -7.6308815e-05 3.7270372e-06 2.8838117e-05 -1313.8223 0 932988 -1313.8223 -1313.8223 -4.4007805e-06 -6.4965887e-06 -1.2497655e-05 5.7919018e-06 -1313.8223 0 Loop time of 1.6852 on 1 procs for 928 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 = -1313.81963608 -1313.82226918 -1313.82226918 Force two-norm initial, final = 2.39492 1.56717e-08 Force max component initial, final = 2.29622 1.27203e-08 Final line search alpha, max atom move = 1 1.27203e-08 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3231 | 1.3231 | 1.3231 | 0.0 | 78.52 Neigh | 0.12289 | 0.12289 | 0.12289 | 0.0 | 7.29 Comm | 0.060915 | 0.060915 | 0.060915 | 0.0 | 3.61 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.07 Other | | 0.1768 | | | 10.49 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: 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 = 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 : 932988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932988 -1313.7865 -1313.7865 239.50336 33.739516 9.8684098 674.90215 -1313.7865 0 933000 -1313.7867 -1313.7867 15.606256 18.319931 16.593762 11.905074 -1313.7867 0 933100 -1313.7867 -1313.7867 -1.5007958 -0.76261459 -2.3610699 -1.378703 -1313.7867 0 933200 -1313.7867 -1313.7867 -0.43857051 0.33382816 -1.4419103 -0.20762936 -1313.7867 0 933300 -1313.7867 -1313.7867 0.88654275 1.7445766 0.2078171 0.70723451 -1313.7867 0 933400 -1313.7867 -1313.7867 -0.0013432416 0.0011383574 -0.00052878691 -0.0046392953 -1313.7867 0 933500 -1313.7867 -1313.7867 9.3371829e-06 1.0527738e-05 3.5860009e-06 1.389781e-05 -1313.7867 0 933600 -1313.7867 -1313.7867 6.505113e-08 3.1574657e-08 -7.3888667e-09 1.709676e-07 -1313.7867 0 933655 -1313.7867 -1313.7867 -2.0695957e-08 -3.5056485e-08 -1.6768471e-08 -1.0262915e-08 -1313.7867 0 Loop time of 1.1648 on 1 procs for 667 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 = -1313.78647916 -1313.78670359 -1313.78670359 Force two-norm initial, final = 0.71092 7.33675e-11 Force max component initial, final = 0.686935 3.56825e-11 Final line search alpha, max atom move = 1 3.56825e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91919 | 0.91919 | 0.91919 | 0.0 | 78.91 Neigh | 0.086464 | 0.086464 | 0.086464 | 0.0 | 7.42 Comm | 0.042388 | 0.042388 | 0.042388 | 0.0 | 3.64 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.07 Other | | 0.1158 | | | 9.94 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: 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 = 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 : 933655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933655 -1313.8399 -1313.8399 -358.56776 39.505269 -104.132 -1011.0765 -1313.8399 0 933700 -1313.8404 -1313.8404 -18.985436 5.2815594 -97.01607 34.778202 -1313.8404 0 933800 -1313.8404 -1313.8404 -0.97541328 -7.7834249 10.605019 -5.7478339 -1313.8404 0 933900 -1313.8404 -1313.8404 0.60638827 0.70201071 1.8076323 -0.69047815 -1313.8404 0 934000 -1313.8404 -1313.8404 -0.94257052 -1.0903109 -1.3501364 -0.38726424 -1313.8404 0 934100 -1313.8404 -1313.8404 0.12100588 -0.29048333 0.56351972 0.089981261 -1313.8404 0 934200 -1313.8404 -1313.8404 0.0088274819 0.020868897 -0.00095531538 0.0065688641 -1313.8404 0 934241 -1313.8404 -1313.8404 -0.0060098359 -0.00039919347 -0.012244972 -0.0053853424 -1313.8404 0 Loop time of 1.07292 on 1 procs for 586 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 = -1313.83993575 -1313.84044935 -1313.84044935 Force two-norm initial, final = 1.06973 1.39855e-05 Force max component initial, final = 1.02914 1.24632e-05 Final line search alpha, max atom move = 1 1.24632e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80201 | 0.80201 | 0.80201 | 0.0 | 74.75 Neigh | 0.12815 | 0.12815 | 0.12815 | 0.0 | 11.94 Comm | 0.0406 | 0.0406 | 0.0406 | 0.0 | 3.78 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.07 Other | | 0.1012 | | | 9.44 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: 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 = 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 : 934241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934241 -1313.9807 -1313.9807 -767.88805 246.11419 -43.050233 -2506.7281 -1313.9807 0 934300 -1313.984 -1313.984 -22.556881 -22.507574 -21.143797 -24.019273 -1313.984 0 934400 -1313.9841 -1313.9841 12.037951 11.039538 43.637938 -18.563624 -1313.9841 0 934500 -1313.9841 -1313.9841 -0.20848082 -0.082488146 -2.0532202 1.5102659 -1313.9841 0 934600 -1313.9841 -1313.9841 0.034214019 0.030225923 0.058658484 0.013757651 -1313.9841 0 934700 -1313.9841 -1313.9841 0.0013288563 -0.018742785 -0.0041963379 0.026925692 -1313.9841 0 934800 -1313.9841 -1313.9841 0.002844623 0.00085757316 0.0027249835 0.0049513124 -1313.9841 0 934825 -1313.9841 -1313.9841 -0.0018654829 -0.0010165098 0.0005672876 -0.0051472264 -1313.9841 0 Loop time of 1.14799 on 1 procs for 584 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 = -1313.98069635 -1313.98410386 -1313.98410386 Force two-norm initial, final = 2.65744 5.44149e-06 Force max component initial, final = 2.55138 5.23889e-06 Final line search alpha, max atom move = 1 5.23889e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86134 | 0.86134 | 0.86134 | 0.0 | 75.03 Neigh | 0.13696 | 0.13696 | 0.13696 | 0.0 | 11.93 Comm | 0.042265 | 0.042265 | 0.042265 | 0.0 | 3.68 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.07 Other | | 0.1065 | | | 9.28 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: 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 = 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 : 934825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934825 -1314.2123 -1314.2123 -1259.2202 308.69659 -40.795081 -4045.562 -1314.2123 0 934900 -1314.2211 -1314.2211 -27.780172 23.216272 -59.448243 -47.108547 -1314.2211 0 935000 -1314.2214 -1314.2214 -24.318309 -22.629528 -32.877118 -17.448281 -1314.2214 0 935100 -1314.2214 -1314.2214 3.4158951 3.5754108 3.5640699 3.1082048 -1314.2214 0 935200 -1314.2214 -1314.2214 0.41895178 0.23384197 0.5060356 0.51697775 -1314.2214 0 935300 -1314.2214 -1314.2214 -0.036211034 -0.0510348 0.18522261 -0.24282091 -1314.2214 0 935400 -1314.2214 -1314.2214 -0.10193843 -0.020862022 -0.33022824 0.045274963 -1314.2214 0 935500 -1314.2214 -1314.2214 -0.15591974 -0.21610799 -0.10577052 -0.14588072 -1314.2214 0 935581 -1314.2214 -1314.2214 -0.027284228 -0.13514831 0.35730552 -0.30400989 -1314.2214 0 Loop time of 2.43441 on 1 procs for 756 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.2123472 -1314.22135878 -1314.22135878 Force two-norm initial, final = 4.28043 0.000510626 Force max component initial, final = 4.11716 0.000363569 Final line search alpha, max atom move = 1 0.000363569 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.796 | 1.796 | 1.796 | 0.0 | 73.78 Neigh | 0.32811 | 0.32811 | 0.32811 | 0.0 | 13.48 Comm | 0.13869 | 0.13869 | 0.13869 | 0.0 | 5.70 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.04 Other | | 0.1705 | | | 7.00 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: 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 = 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 : 935581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935581 -1314.5374 -1314.5374 -1727.0036 437.46539 -10.336239 -5608.1399 -1314.5374 0 935600 -1314.5521 -1314.5521 65.752822 141.84895 135.67929 -80.269782 -1314.5521 0 935700 -1314.5547 -1314.5547 15.15196 6.8249915 17.873758 20.75713 -1314.5547 0 935800 -1314.5548 -1314.5548 -9.9452202 -9.1581017 -6.2566434 -14.420916 -1314.5548 0 935900 -1314.5548 -1314.5548 -3.1906971 -4.8291239 0.55807175 -5.3010391 -1314.5548 0 936000 -1314.5548 -1314.5548 0.35192329 2.1006623 1.5908529 -2.6357453 -1314.5548 0 936100 -1314.5548 -1314.5548 0.030295517 -0.1186863 0.21944724 -0.0098743931 -1314.5548 0 936200 -1314.5548 -1314.5548 0.002161159 0.0010429217 0.0031431653 0.0022973901 -1314.5548 0 936300 -1314.5548 -1314.5548 -3.1651826e-05 -0.00015916253 0.00032406332 -0.00025985626 -1314.5548 0 936382 -1314.5548 -1314.5548 -1.4402701e-06 -1.9851732e-07 -6.3344675e-07 -3.4888464e-06 -1314.5548 0 Loop time of 2.08485 on 1 procs for 801 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.53735836 -1314.55477922 -1314.55477922 Force two-norm initial, final = 5.93071 3.62678e-09 Force max component initial, final = 5.70634 3.54992e-09 Final line search alpha, max atom move = 1 3.54992e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5648 | 1.5648 | 1.5648 | 0.0 | 75.06 Neigh | 0.27344 | 0.27344 | 0.27344 | 0.0 | 13.12 Comm | 0.092198 | 0.092198 | 0.092198 | 0.0 | 4.42 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.05 Other | | 0.1531 | | | 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: 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 = 164 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936382 -1314.9605 -1314.9605 -2208.3782 502.77481 -13.588111 -7114.3212 -1314.9605 0 936400 -1314.9847 -1314.9847 42.360159 45.055879 -285.49427 367.51887 -1314.9847 0 936500 -1314.989 -1314.989 93.947016 57.610836 168.96113 55.26908 -1314.989 0 936600 -1314.9891 -1314.9891 1.0721055 46.050723 -39.407702 -3.4267045 -1314.9891 0 936700 -1314.9891 -1314.9891 -2.9216075 0.12194829 -0.52025512 -8.3665156 -1314.9891 0 936800 -1314.9891 -1314.9891 2.6809631 13.537484 -1.8066997 -3.6878954 -1314.9891 0 936900 -1314.9891 -1314.9891 0.23353316 0.237954 0.55440817 -0.091762688 -1314.9891 0 937000 -1314.9891 -1314.9891 0.033324656 -0.021034453 0.082708711 0.038299709 -1314.9891 0 937100 -1314.9891 -1314.9891 -0.071803672 -0.027999761 -0.054765264 -0.13264599 -1314.9891 0 937200 -1314.9891 -1314.9891 -0.0045874647 0.0076158519 -0.010092846 -0.0112854 -1314.9891 0 937300 -1314.9891 -1314.9891 -0.00049207632 -0.00030086528 -0.00042951845 -0.00074584522 -1314.9891 0 937398 -1314.9891 -1314.9891 -1.3005109e-06 -1.1556388e-05 1.3802559e-05 -6.1477028e-06 -1314.9891 0 Loop time of 1.87289 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.96047579 -1314.98912113 -1314.98912113 Force two-norm initial, final = 7.52109 2.00867e-08 Force max component initial, final = 7.23706 1.40366e-08 Final line search alpha, max atom move = 1 1.40366e-08 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3973 | 1.3973 | 1.3973 | 0.0 | 74.61 Neigh | 0.22702 | 0.22702 | 0.22702 | 0.0 | 12.12 Comm | 0.069992 | 0.069992 | 0.069992 | 0.0 | 3.74 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.07 Other | | 0.177 | | | 9.45 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: 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 = 208 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 : 937398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937398 -1315.4878 -1315.4878 -2663.945 576.28472 6.7100815 -8574.8299 -1315.4878 0 937400 -1315.4904 -1315.4904 -1352.8389 -1999.9261 -1933.661 -124.92972 -1315.4904 0 937500 -1315.5303 -1315.5303 -124.66001 -190.32108 -77.675505 -105.98345 -1315.5303 0 937600 -1315.5305 -1315.5305 -6.4244288 5.3209054 -24.341273 -0.2529191 -1315.5305 0 937700 -1315.5305 -1315.5305 -13.713166 5.5404457 -24.153244 -22.526699 -1315.5305 0 937800 -1315.5305 -1315.5305 0.31537692 4.0129746 -1.2831988 -1.7836451 -1315.5305 0 937900 -1315.5305 -1315.5305 2.5153262 1.3157081 3.4377606 2.7925099 -1315.5305 0 938000 -1315.5305 -1315.5305 0.29673521 0.59472335 0.31806099 -0.022578696 -1315.5305 0 938100 -1315.5305 -1315.5305 0.0049587846 0.0072581376 0.0060470858 0.0015711304 -1315.5305 0 938200 -1315.5305 -1315.5305 0.00016856415 -0.00045009363 0.00058774541 0.00036804067 -1315.5305 0 938300 -1315.5305 -1315.5305 -6.6155124e-08 -1.746029e-07 2.084274e-07 -2.3228988e-07 -1315.5305 0 938367 -1315.5305 -1315.5305 5.3905725e-08 9.5369938e-08 2.4871384e-07 -1.823666e-07 -1315.5305 0 Loop time of 2.47023 on 1 procs for 969 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.48784436 -1315.53054996 -1315.53054996 Force two-norm initial, final = 9.06675 3.62546e-10 Force max component initial, final = 8.71994 2.52834e-10 Final line search alpha, max atom move = 1 2.52834e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8026 | 1.8026 | 1.8026 | 0.0 | 72.97 Neigh | 0.29714 | 0.29714 | 0.29714 | 0.0 | 12.03 Comm | 0.10527 | 0.10527 | 0.10527 | 0.0 | 4.26 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.05 Other | | 0.2639 | | | 10.68 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: 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 = 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 : 938367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938367 -1316.1257 -1316.1257 -3186.3487 513.56455 -26.180169 -10046.431 -1316.1257 0 938400 -1316.181 -1316.181 -197.52176 -39.999315 -343.75306 -208.8129 -1316.181 0 938500 -1316.1855 -1316.1855 93.952492 183.38683 3.7193687 94.751277 -1316.1855 0 938600 -1316.1855 -1316.1855 7.2067819 21.950338 -7.2378355 6.9078434 -1316.1855 0 938700 -1316.1855 -1316.1855 -9.7306039 -19.347331 -2.9056615 -6.9388189 -1316.1855 0 938800 -1316.1855 -1316.1855 -1.9977194 -6.6141906 4.3199096 -3.6988771 -1316.1855 0 938900 -1316.1855 -1316.1855 -5.7988847 -3.923149 -3.2197373 -10.253768 -1316.1855 0 939000 -1316.1855 -1316.1855 -0.038075267 -0.053451286 -0.0024604599 -0.058314055 -1316.1855 0 939100 -1316.1855 -1316.1855 -0.053374835 0.19149217 -0.15337024 -0.19824643 -1316.1855 0 939200 -1316.1855 -1316.1855 0.00016171107 0.0021188664 -0.00049583962 -0.0011378936 -1316.1855 0 939300 -1316.1855 -1316.1855 1.4377353e-05 -6.1323784e-05 4.1396337e-05 6.3059505e-05 -1316.1855 0 939400 -1316.1855 -1316.1855 7.7866545e-06 4.7481103e-06 1.1192321e-05 7.4195319e-06 -1316.1855 0 939500 -1316.1855 -1316.1855 3.8513715e-07 4.4766215e-07 3.0811777e-07 3.9963152e-07 -1316.1855 0 939585 -1316.1855 -1316.1855 1.1327202e-08 1.3010915e-08 1.4825518e-08 6.1451725e-09 -1316.1855 0 Loop time of 2.27005 on 1 procs for 1218 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 = -1316.12565965 -1316.18550799 -1316.18550799 Force two-norm initial, final = 10.6155 2.41553e-11 Force max component initial, final = 10.2124 1.50643e-11 Final line search alpha, max atom move = 1 1.50643e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7326 | 1.7326 | 1.7326 | 0.0 | 76.33 Neigh | 0.24214 | 0.24214 | 0.24214 | 0.0 | 10.67 Comm | 0.076527 | 0.076527 | 0.076527 | 0.0 | 3.37 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0014806 | 0.0014806 | 0.0014806 | 0.0 | 0.07 Other | | 0.217 | | | 9.56 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: 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 = 217 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 : 939585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939585 -1316.8789 -1316.8789 -3683.383 381.91326 17.897424 -11449.96 -1316.8789 0 939600 -1316.9441 -1316.9441 3406.7505 3551.281 2827.4335 3841.5371 -1316.9441 0 939700 -1316.9582 -1316.9582 14.888678 127.5929 -8.54283 -74.384039 -1316.9582 0 939800 -1316.9584 -1316.9584 -3.2343514 -11.371741 0.4555778 1.2131092 -1316.9584 0 939900 -1316.9584 -1316.9584 0.8170335 1.8398682 -2.4570265 3.0682587 -1316.9584 0 940000 -1316.9584 -1316.9584 -0.1521641 1.5973564 0.70559218 -2.7594409 -1316.9584 0 940100 -1316.9584 -1316.9584 0.86675163 1.5210684 0.014602608 1.0645839 -1316.9584 0 940200 -1316.9584 -1316.9584 -0.22926462 -0.30000143 -0.16355415 -0.22423828 -1316.9584 0 940300 -1316.9584 -1316.9584 0.00052674198 0.00056087956 0.0004714205 0.00054792587 -1316.9584 0 940400 -1316.9584 -1316.9584 -1.2872689e-05 -1.5906753e-05 -1.011101e-05 -1.2600304e-05 -1316.9584 0 940500 -1316.9584 -1316.9584 2.5290906e-08 6.9269161e-08 -7.6372159e-08 8.2975715e-08 -1316.9584 0 940524 -1316.9584 -1316.9584 1.1042261e-08 -8.4845401e-08 -2.5377408e-08 1.4334959e-07 -1316.9584 0 Loop time of 1.91031 on 1 procs for 939 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.87889364 -1316.9584136 -1316.9584136 Force two-norm initial, final = 12.0937 1.7376e-10 Force max component initial, final = 11.6338 1.45653e-10 Final line search alpha, max atom move = 1 1.45653e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4081 | 1.4081 | 1.4081 | 0.0 | 73.71 Neigh | 0.27011 | 0.27011 | 0.27011 | 0.0 | 14.14 Comm | 0.066781 | 0.066781 | 0.066781 | 0.0 | 3.50 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.06 Other | | 0.1638 | | | 8.58 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 = 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 : 940524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940524 -1317.7499 -1317.7499 -4192.7967 168.96951 82.640024 -12830 -1317.7499 0 940600 -1317.8492 -1317.8492 -591.15056 -773.13206 -1132.0388 131.71914 -1317.8492 0 940700 -1317.8509 -1317.8509 -45.758087 2.6266634 -74.155824 -65.745099 -1317.8509 0 940800 -1317.851 -1317.851 -3.9415711 -11.446311 1.5865617 -1.9649641 -1317.851 0 940900 -1317.851 -1317.851 0.94172836 -4.8544592 -7.5172665 15.196911 -1317.851 0 941000 -1317.851 -1317.851 -0.55366603 -0.4330143 -1.1616659 -0.066317928 -1317.851 0 941100 -1317.851 -1317.851 0.083823862 -0.31259065 0.37124944 0.19281281 -1317.851 0 941110 -1317.851 -1317.851 -0.3627445 -0.23603691 -0.38662956 -0.46556705 -1317.851 0 Loop time of 1.20971 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.74986748 -1317.85095777 -1317.85095777 Force two-norm initial, final = 13.544 0.000728631 Force max component initial, final = 13.0292 0.000472805 Final line search alpha, max atom move = 1 0.000472805 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83766 | 0.83766 | 0.83766 | 0.0 | 69.24 Neigh | 0.21561 | 0.21561 | 0.21561 | 0.0 | 17.82 Comm | 0.047933 | 0.047933 | 0.047933 | 0.0 | 3.96 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.06 Other | | 0.1076 | | | 8.89 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: 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 = 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 : 941110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941110 -1318.734 -1318.734 -4609.7894 -181.44213 157.02819 -13804.954 -1318.734 0 941200 -1318.8544 -1318.8544 -250.33839 131.47148 -487.49778 -394.98886 -1318.8544 0 941300 -1318.8551 -1318.8551 -8.1768777 -16.50212 -10.214626 2.1861135 -1318.8551 0 941400 -1318.8551 -1318.8551 4.1997431 6.3488056 21.898539 -15.648115 -1318.8551 0 941500 -1318.8551 -1318.8551 0.40816521 0.83574759 0.65218955 -0.2634415 -1318.8551 0 941600 -1318.8551 -1318.8551 0.036771773 -1.3545723 1.025284 0.43960364 -1318.8551 0 941700 -1318.8551 -1318.8551 0.0064537263 -0.082708963 0.10826389 -0.0061937528 -1318.8551 0 941800 -1318.8551 -1318.8551 -0.0023941859 -0.0063866228 0.0034473943 -0.0042433291 -1318.8551 0 941900 -1318.8551 -1318.8551 7.7891623e-07 1.08739e-06 2.3046756e-06 -1.0553169e-06 -1318.8551 0 942000 -1318.8551 -1318.8551 -2.3849912e-08 6.3821949e-07 8.484638e-08 -7.946156e-07 -1318.8551 0 942091 -1318.8551 -1318.8551 4.5150767e-09 6.01224e-10 -6.3105483e-10 1.3575061e-08 -1318.8551 0 Loop time of 1.79263 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 = -1318.73397072 -1318.85513924 -1318.85513924 Force two-norm initial, final = 14.5889 1.92828e-11 Force max component initial, final = 14.0111 1.37783e-11 Final line search alpha, max atom move = 1 1.37783e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3365 | 1.3365 | 1.3365 | 0.0 | 74.56 Neigh | 0.22235 | 0.22235 | 0.22235 | 0.0 | 12.40 Comm | 0.067061 | 0.067061 | 0.067061 | 0.0 | 3.74 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.07 Other | | 0.1653 | | | 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: 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 = 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 : 942091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942091 -1319.8105 -1319.8105 -4871.9733 -566.45662 383.70193 -14433.165 -1319.8105 0 942100 -1319.9068 -1319.9068 2054.35 9144.3776 3117.6984 -6099.026 -1319.9068 0 942200 -1319.9459 -1319.9459 544.85173 379.64304 682.3742 572.53796 -1319.9459 0 942300 -1319.9465 -1319.9465 3.7314145 18.950669 -24.786779 17.030353 -1319.9465 0 942400 -1319.9465 -1319.9465 -2.5503525 -0.068943377 -8.7712367 1.1891227 -1319.9465 0 942500 -1319.9465 -1319.9465 0.22581761 -1.2388331 0.99404882 0.92223711 -1319.9465 0 942600 -1319.9465 -1319.9465 0.29973635 -0.001194479 0.43209644 0.46830709 -1319.9465 0 942700 -1319.9465 -1319.9465 0.12844446 0.26056595 -0.0037388161 0.12850626 -1319.9465 0 942786 -1319.9465 -1319.9465 0.38463984 0.50289293 0.20597785 0.44504874 -1319.9465 0 Loop time of 1.41203 on 1 procs for 695 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 = -1319.81054591 -1319.94653736 -1319.94653736 Force two-norm initial, final = 15.279 0.000826129 Force max component initial, final = 14.6395 0.000509697 Final line search alpha, max atom move = 1 0.000509697 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98156 | 0.98156 | 0.98156 | 0.0 | 69.51 Neigh | 0.25665 | 0.25665 | 0.25665 | 0.0 | 18.18 Comm | 0.051719 | 0.051719 | 0.051719 | 0.0 | 3.66 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.06 Other | | 0.121 | | | 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: 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 = 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 : 942786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942786 -1320.9345 -1320.9345 -4969.772 -1158.9655 687.60074 -14437.951 -1320.9345 0 942800 -1321.0499 -1321.0499 1653.2946 2096.3903 -3948.1297 6811.6233 -1321.0499 0 942900 -1321.074 -1321.074 132.30875 -196.32769 465.27822 127.97571 -1321.074 0 943000 -1321.0741 -1321.0741 23.72011 32.366158 -19.196112 57.990284 -1321.0741 0 943100 -1321.0742 -1321.0742 4.9214229 2.2810922 5.7191153 6.7640611 -1321.0742 0 943200 -1321.0742 -1321.0742 -0.51351816 1.2083836 1.2430447 -3.9919828 -1321.0742 0 943300 -1321.0742 -1321.0742 -0.80776537 -0.26063873 -1.4244788 -0.73817855 -1321.0742 0 943392 -1321.0742 -1321.0742 0.016256205 0.0035177831 -0.00041253286 0.045663366 -1321.0742 0 Loop time of 1.18639 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.93453249 -1321.0741647 -1321.0741647 Force two-norm initial, final = 15.3419 5.77211e-05 Force max component initial, final = 14.635 4.62912e-05 Final line search alpha, max atom move = 1 4.62912e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83691 | 0.83691 | 0.83691 | 0.0 | 70.54 Neigh | 0.19882 | 0.19882 | 0.19882 | 0.0 | 16.76 Comm | 0.045765 | 0.045765 | 0.045765 | 0.0 | 3.86 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.07 Other | | 0.104 | | | 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: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 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 : 943392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943392 -1322.0283 -1322.0283 -4738.664 -1880.0033 1146.7758 -13482.765 -1322.0283 0 943400 -1322.1162 -1322.1162 2528.5295 9912.3081 103.65159 -2430.3713 -1322.1162 0 943500 -1322.15 -1322.15 -184.35093 -485.38678 -116.70522 49.03921 -1322.15 0 943600 -1322.1516 -1322.1516 6.7381286 13.300886 10.353163 -3.439664 -1322.1516 0 943700 -1322.1516 -1322.1516 -0.75373324 -0.97907434 -2.1660788 0.88395341 -1322.1516 0 943800 -1322.1516 -1322.1516 1.1458087 1.1562186 1.3591586 0.92204876 -1322.1516 0 943900 -1322.1516 -1322.1516 -5.7412226 -4.4207782 -6.3213474 -6.4815421 -1322.1516 0 944000 -1322.1516 -1322.1516 0.57876605 1.5699513 -0.13614716 0.30249403 -1322.1516 0 944100 -1322.1516 -1322.1516 0.47951146 0.89030529 -0.12842168 0.67665078 -1322.1516 0 944200 -1322.1516 -1322.1516 0.0010683796 -0.00049920803 0.0068783461 -0.0031739994 -1322.1516 0 944300 -1322.1516 -1322.1516 0.00038850366 -0.00016128916 0.00063361194 0.00069318821 -1322.1516 0 944368 -1322.1516 -1322.1516 7.7543405e-05 7.7421278e-05 8.2417516e-05 7.279142e-05 -1322.1516 0 Loop time of 1.66894 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 = -1322.02833938 -1322.15158569 -1322.15158569 Force two-norm initial, final = 14.4563 1.95001e-07 Force max component initial, final = 13.6582 8.34387e-08 Final line search alpha, max atom move = 1 8.34387e-08 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2254 | 1.2254 | 1.2254 | 0.0 | 73.42 Neigh | 0.23537 | 0.23537 | 0.23537 | 0.0 | 14.10 Comm | 0.063301 | 0.063301 | 0.063301 | 0.0 | 3.79 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.06 Other | | 0.1436 | | | 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: 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 = 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 : 944368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944368 -1322.9721 -1322.9721 -4104.5291 -2682.6883 1746.061 -11376.96 -1322.9721 0 944400 -1323.051 -1323.051 -668.90843 -856.50037 49.269884 -1199.4948 -1323.051 0 944500 -1323.0586 -1323.0586 -115.61682 -311.69667 288.04004 -323.19381 -1323.0586 0 944600 -1323.0586 -1323.0586 0.5395418 1.1506913 1.1095881 -0.64165399 -1323.0586 0 944700 -1323.0586 -1323.0586 -3.022155 -5.4989429 2.9860856 -6.5536078 -1323.0586 0 944800 -1323.0586 -1323.0586 -8.0212775 -2.6320919 -4.4676223 -16.964118 -1323.0586 0 944900 -1323.0586 -1323.0586 -4.6996439 -4.4485448 -2.9076732 -6.7427138 -1323.0586 0 945000 -1323.0586 -1323.0586 -0.051053095 5.2844757e-05 -0.11383516 -0.039376974 -1323.0586 0 945100 -1323.0586 -1323.0586 0.062395367 0.18287997 -0.053651203 0.057957331 -1323.0586 0 945200 -1323.0586 -1323.0586 0.00015742073 -9.5413033e-05 -0.00071883884 0.0012865141 -1323.0586 0 945300 -1323.0586 -1323.0586 -9.1943026e-08 1.7285067e-07 -9.047215e-08 -3.582076e-07 -1323.0586 0 945320 -1323.0586 -1323.0586 1.433362e-07 1.6592812e-07 1.424962e-07 1.2158427e-07 -1323.0586 0 Loop time of 1.56791 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.97214801 -1323.05863884 -1323.05863884 Force two-norm initial, final = 12.4793 3.48515e-10 Force max component initial, final = 11.5184 1.67917e-10 Final line search alpha, max atom move = 1 1.67917e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1089 | 1.1089 | 1.1089 | 0.0 | 70.72 Neigh | 0.27112 | 0.27112 | 0.27112 | 0.0 | 17.29 Comm | 0.060929 | 0.060929 | 0.060929 | 0.0 | 3.89 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.06 Other | | 0.1258 | | | 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: 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 = 276 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 : 945320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945320 -1323.633 -1323.633 -2921.9997 -3543.9182 2527.7711 -7749.8519 -1323.633 0 945400 -1323.6722 -1323.6722 5.9644207 28.107314 -57.97058 47.756528 -1323.6722 0 945500 -1323.6729 -1323.6729 -7.4018905 -11.674427 -1.5923952 -8.9388497 -1323.6729 0 945600 -1323.6729 -1323.6729 -1.5164026 13.946703 -16.934349 -1.5615611 -1323.6729 0 945700 -1323.6729 -1323.6729 -1.3516191 -2.1363441 -0.70620902 -1.2123041 -1323.6729 0 945800 -1323.6729 -1323.6729 -0.010126494 -0.022284739 -0.0204383 0.012343559 -1323.6729 0 945900 -1323.6729 -1323.6729 -0.0010043458 0.0031694584 -0.0091027667 0.0029202707 -1323.6729 0 946000 -1323.6729 -1323.6729 -0.00024803866 0.0013161669 -0.0011583237 -0.00090195913 -1323.6729 0 946100 -1323.6729 -1323.6729 2.1733188e-06 2.0131812e-06 2.2915448e-06 2.2152304e-06 -1323.6729 0 946158 -1323.6729 -1323.6729 2.7209657e-08 3.4956457e-07 -4.3489019e-07 1.6695458e-07 -1323.6729 0 Loop time of 1.51332 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.63295006 -1323.67287026 -1323.67287026 Force two-norm initial, final = 9.32184 6.03732e-10 Force max component initial, final = 7.84266 4.39866e-10 Final line search alpha, max atom move = 1 4.39866e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1083 | 1.1083 | 1.1083 | 0.0 | 73.24 Neigh | 0.20905 | 0.20905 | 0.20905 | 0.0 | 13.81 Comm | 0.058076 | 0.058076 | 0.058076 | 0.0 | 3.84 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.07 Other | | 0.1367 | | | 9.03 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 = 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 : 946158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946158 -1323.9178 -1323.9178 -1185.9253 -3669.0416 3298.1475 -3186.8817 -1323.9178 0 946200 -1323.9248 -1323.9248 -104.80995 -496.13824 122.0404 59.667974 -1323.9248 0 946300 -1323.9252 -1323.9252 -12.850801 -2.2386154 9.4141543 -45.727943 -1323.9252 0 946400 -1323.9253 -1323.9253 -5.7205165 -14.905024 -2.6012465 0.34472049 -1323.9253 0 946500 -1323.9253 -1323.9253 -0.13476337 0.58835198 -0.13325756 -0.85938454 -1323.9253 0 946600 -1323.9253 -1323.9253 -0.12366784 -0.20627842 -0.19369908 0.028973986 -1323.9253 0 946700 -1323.9253 -1323.9253 0.0072290949 0.080874734 0.051800886 -0.11098834 -1323.9253 0 946800 -1323.9253 -1323.9253 -0.29295124 -0.23841042 -0.33004518 -0.31039811 -1323.9253 0 946900 -1323.9253 -1323.9253 -0.0097842742 -0.012828305 -0.007714029 -0.0088104888 -1323.9253 0 947000 -1323.9253 -1323.9253 -0.00019851711 -0.00018831147 -0.00018073696 -0.00022650291 -1323.9253 0 947100 -1323.9253 -1323.9253 -1.6504036e-06 -3.1072783e-06 -2.0651321e-06 2.2119957e-07 -1323.9253 0 947184 -1323.9253 -1323.9253 1.409838e-07 1.1549233e-07 2.7254054e-07 3.4918542e-08 -1323.9253 0 Loop time of 1.59414 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.9177811 -1323.92525811 -1323.92525811 Force two-norm initial, final = 6.03017 3.10888e-10 Force max component initial, final = 3.71187 2.75614e-10 Final line search alpha, max atom move = 1 2.75614e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2121 | 1.2121 | 1.2121 | 0.0 | 76.04 Neigh | 0.18099 | 0.18099 | 0.18099 | 0.0 | 11.35 Comm | 0.060091 | 0.060091 | 0.060091 | 0.0 | 3.77 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.07 Other | | 0.1396 | | | 8.76 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: 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 = 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 : 947184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947184 -1323.8408 -1323.8408 409.69777 -3653.8086 3795.5875 1087.3144 -1323.8408 0 947200 -1323.8424 -1323.8424 -105.7847 -72.270275 -11.553723 -233.53011 -1323.8424 0 947300 -1323.8426 -1323.8426 4.2964493 4.2289057 1.0702882 7.5901541 -1323.8426 0 947400 -1323.8426 -1323.8426 1.2651842 1.0259112 1.2144521 1.5551892 -1323.8426 0 947500 -1323.8426 -1323.8426 0.063919328 0.32105989 -0.19338132 0.064079415 -1323.8426 0 947600 -1323.8426 -1323.8426 0.014254608 0.069661097 -0.08326619 0.056368916 -1323.8426 0 947700 -1323.8426 -1323.8426 0.00059136406 0.0056651663 -0.0029484435 -0.00094263064 -1323.8426 0 947800 -1323.8426 -1323.8426 3.3696584e-05 8.2356016e-05 -8.8411163e-05 0.0001071449 -1323.8426 0 947900 -1323.8426 -1323.8426 -7.7375154e-08 -2.4060447e-07 -6.6099219e-08 7.4578228e-08 -1323.8426 0 947910 -1323.8426 -1323.8426 4.7232619e-07 7.4076432e-07 2.0046984e-07 4.7574441e-07 -1323.8426 0 Loop time of 1.08231 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 = -1323.84083275 -1323.84258342 -1323.84258342 Force two-norm initial, final = 5.45305 1.06723e-09 Force max component initial, final = 3.83945 7.49562e-10 Final line search alpha, max atom move = 1 7.49562e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86392 | 0.86392 | 0.86392 | 0.0 | 79.82 Neigh | 0.082061 | 0.082061 | 0.082061 | 0.0 | 7.58 Comm | 0.038896 | 0.038896 | 0.038896 | 0.0 | 3.59 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.07 Other | | 0.09652 | | | 8.92 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 = 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 : 947910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947910 -1323.5141 -1323.5141 1610.4389 -3305.0998 3913.073 4223.3434 -1323.5141 0 948000 -1323.5255 -1323.5255 -13.261458 33.765862 -65.610646 -7.9395898 -1323.5255 0 948100 -1323.5256 -1323.5256 10.801543 -2.3098462 18.780632 15.933842 -1323.5256 0 948200 -1323.5256 -1323.5256 -1.3348797 -1.0141369 -1.653846 -1.3366561 -1323.5256 0 948300 -1323.5256 -1323.5256 -0.033802184 -0.039181018 -0.031711811 -0.030513724 -1323.5256 0 948400 -1323.5256 -1323.5256 -0.0008874952 0.0021683443 0.0020443532 -0.0068751831 -1323.5256 0 948476 -1323.5256 -1323.5256 -0.00032905227 -0.00057081075 0.00013098658 -0.00054733264 -1323.5256 0 Loop time of 1.04064 on 1 procs for 566 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.51405181 -1323.52558608 -1323.52558608 Force two-norm initial, final = 6.85323 8.17949e-07 Force max component initial, final = 4.27231 5.77664e-07 Final line search alpha, max atom move = 1 5.77664e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7595 | 0.7595 | 0.7595 | 0.0 | 72.98 Neigh | 0.1443 | 0.1443 | 0.1443 | 0.0 | 13.87 Comm | 0.040175 | 0.040175 | 0.040175 | 0.0 | 3.86 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.07 Other | | 0.09585 | | | 9.21 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 = 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 : 948476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948476 -1323.073 -1323.073 2318.1232 -2694.328 3694.0728 5954.6247 -1323.073 0 948500 -1323.0912 -1323.0912 111.39804 133.37618 94.061091 106.75684 -1323.0912 0 948600 -1323.0938 -1323.0938 254.53808 295.84132 247.51784 220.25509 -1323.0938 0 948700 -1323.0939 -1323.0939 -9.1471827 18.203948 -4.9827214 -40.662775 -1323.0939 0 948800 -1323.0939 -1323.0939 19.243222 8.4572453 35.979756 13.292665 -1323.0939 0 948900 -1323.0939 -1323.0939 -0.11268953 -0.28098252 2.0013921 -2.0584782 -1323.0939 0 948987 -1323.0939 -1323.0939 0.0029917548 0.051135083 -0.043412319 0.0012525007 -1323.0939 0 Loop time of 1.33302 on 1 procs for 511 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.0729757 -1323.09390285 -1323.09390285 Force two-norm initial, final = 7.82734 7.88226e-05 Force max component initial, final = 6.02455 5.17573e-05 Final line search alpha, max atom move = 1 5.17573e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91322 | 0.91322 | 0.91322 | 0.0 | 68.51 Neigh | 0.26118 | 0.26118 | 0.26118 | 0.0 | 19.59 Comm | 0.051146 | 0.051146 | 0.051146 | 0.0 | 3.84 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.05 Other | | 0.1067 | | | 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: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 Neighbor list builds = 166 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 : 948987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948987 -1322.622 -1322.622 2501.0978 -2198.001 3258.6332 6442.6611 -1322.622 0 949000 -1322.6402 -1322.6402 69.971049 385.66423 -299.50758 123.7565 -1322.6402 0 949100 -1322.6448 -1322.6448 -108.91225 -12.345011 -120.95998 -193.43175 -1322.6448 0 949200 -1322.6449 -1322.6449 2.1043682 -10.036851 -6.4800987 22.830054 -1322.6449 0 949300 -1322.6449 -1322.6449 -0.84276941 -24.779628 12.355285 9.8960344 -1322.6449 0 949400 -1322.6449 -1322.6449 -0.78660945 0.46110829 0.034035685 -2.8549723 -1322.6449 0 949500 -1322.6449 -1322.6449 0.027716401 -0.020110601 0.34336508 -0.24010528 -1322.6449 0 949600 -1322.6449 -1322.6449 -0.1851392 -0.16781996 -0.19637292 -0.19122473 -1322.6449 0 949700 -1322.6449 -1322.6449 -0.1807462 -0.033263471 -0.19744516 -0.31152999 -1322.6449 0 949800 -1322.6449 -1322.6449 -0.023539126 -0.024650943 -0.024918805 -0.021047629 -1322.6449 0 949900 -1322.6449 -1322.6449 -3.1029619e-05 -3.6159065e-05 -3.7674076e-05 -1.9255716e-05 -1322.6449 0 949920 -1322.6449 -1322.6449 -0.00014576006 -0.00020693154 -0.00012199247 -0.00010835617 -1322.6449 0 Loop time of 1.62527 on 1 procs for 933 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 = -1322.62197227 -1322.64489431 -1322.64489431 Force two-norm initial, final = 7.8908 2.69453e-07 Force max component initial, final = 6.51974 2.09488e-07 Final line search alpha, max atom move = 1 2.09488e-07 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2106 | 1.2106 | 1.2106 | 0.0 | 74.49 Neigh | 0.19923 | 0.19923 | 0.19923 | 0.0 | 12.26 Comm | 0.062614 | 0.062614 | 0.062614 | 0.0 | 3.85 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.02 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.07 Other | | 0.1515 | | | 9.32 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: 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 = 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 : 949920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949920 -1322.2231 -1322.2231 2145.6652 -1754.1202 2573.822 5617.2938 -1322.2231 0 950000 -1322.241 -1322.241 258.57195 330.59823 189.76094 255.35667 -1322.241 0 950100 -1322.2413 -1322.2413 4.6508445 7.6354381 6.2305709 0.086524559 -1322.2413 0 950200 -1322.2413 -1322.2413 -8.6678073 1.2731654 -13.129083 -14.147504 -1322.2413 0 950300 -1322.2413 -1322.2413 -0.68507932 0.36851349 -1.0632936 -1.3604578 -1322.2413 0 950400 -1322.2413 -1322.2413 -0.45449415 -0.52434577 -0.5138058 -0.32533087 -1322.2413 0 950500 -1322.2413 -1322.2413 -0.94224133 -0.64254816 -1.2215317 -0.96264409 -1322.2413 0 950600 -1322.2413 -1322.2413 -0.18690377 -0.34247964 -0.049457494 -0.16877417 -1322.2413 0 950700 -1322.2413 -1322.2413 0.37673707 0.66551618 0.33769469 0.12700033 -1322.2413 0 950800 -1322.2413 -1322.2413 0.081368315 0.07633454 0.15645415 0.011316251 -1322.2413 0 950821 -1322.2413 -1322.2413 -0.13979487 -0.3006982 -0.1542049 0.035518496 -1322.2413 0 Loop time of 1.60129 on 1 procs for 901 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 = -1322.22310326 -1322.24129872 -1322.24129872 Force two-norm initial, final = 6.73956 0.000494039 Force max component initial, final = 5.68584 0.000304463 Final line search alpha, max atom move = 1 0.000304463 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2129 | 1.2129 | 1.2129 | 0.0 | 75.74 Neigh | 0.17191 | 0.17191 | 0.17191 | 0.0 | 10.74 Comm | 0.061541 | 0.061541 | 0.061541 | 0.0 | 3.84 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.07 Other | | 0.1536 | | | 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: 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 = 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 : 950821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950821 -1321.909 -1321.909 1710.8794 -1253.1262 1909.4139 4476.3506 -1321.909 0 950900 -1321.9203 -1321.9203 36.890402 -148.77563 116.25261 143.19423 -1321.9203 0 951000 -1321.9205 -1321.9205 7.0309525 2.0022647 12.289742 6.8008508 -1321.9205 0 951100 -1321.9205 -1321.9205 1.1796103 1.6414552 0.13150225 1.7658734 -1321.9205 0 951200 -1321.9205 -1321.9205 -0.90139292 -1.2805407 -0.18846782 -1.2351703 -1321.9205 0 951300 -1321.9205 -1321.9205 -0.0028920188 -0.013306252 -0.00062468494 0.005254881 -1321.9205 0 951400 -1321.9205 -1321.9205 0.0005098504 -0.00037045944 -0.0034903869 0.0053903976 -1321.9205 0 951500 -1321.9205 -1321.9205 1.3354631e-05 1.9371924e-05 1.067498e-05 1.0016988e-05 -1321.9205 0 951600 -1321.9205 -1321.9205 -2.6244594e-07 -1.6181447e-06 -8.1656963e-08 9.1246384e-07 -1321.9205 0 951652 -1321.9205 -1321.9205 -3.3781975e-08 -1.8851618e-08 -4.2178772e-08 -4.0315536e-08 -1321.9205 0 Loop time of 1.6208 on 1 procs for 831 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 = -1321.9089871 -1321.92049192 -1321.92049192 Force two-norm initial, final = 5.27804 9.60588e-11 Force max component initial, final = 4.53192 4.2708e-11 Final line search alpha, max atom move = 1 4.2708e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2263 | 1.2263 | 1.2263 | 0.0 | 75.66 Neigh | 0.17255 | 0.17255 | 0.17255 | 0.0 | 10.65 Comm | 0.057208 | 0.057208 | 0.057208 | 0.0 | 3.53 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.07 Other | | 0.1634 | | | 10.08 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: 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 = 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 : 951652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951652 -1321.6983 -1321.6983 1153.642 -766.40487 1211.384 3015.9469 -1321.6983 0 951700 -1321.7034 -1321.7034 -100.6488 -83.995603 -211.28345 -6.6673617 -1321.7034 0 951800 -1321.7036 -1321.7036 -52.770207 -3.269868 -87.466605 -67.574148 -1321.7036 0 951900 -1321.7036 -1321.7036 10.827526 18.517573 5.2515155 8.7134893 -1321.7036 0 952000 -1321.7036 -1321.7036 0.13734588 0.49758647 2.122385 -2.2079338 -1321.7036 0 952100 -1321.7036 -1321.7036 0.20668366 0.26925257 0.44401326 -0.093214848 -1321.7036 0 952200 -1321.7036 -1321.7036 0.039994189 -0.09816953 0.13090054 0.087251558 -1321.7036 0 952300 -1321.7036 -1321.7036 0.039637175 0.029009288 0.0324111 0.057491135 -1321.7036 0 952400 -1321.7036 -1321.7036 -0.0058121798 -0.0014962765 -0.0067971343 -0.0091431287 -1321.7036 0 952500 -1321.7036 -1321.7036 2.5089835e-07 5.0379933e-07 2.053918e-07 4.3503923e-08 -1321.7036 0 952586 -1321.7036 -1321.7036 -5.9217203e-08 -4.5895212e-08 -7.116545e-08 -6.0590946e-08 -1321.7036 0 Loop time of 1.80682 on 1 procs for 934 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.69834883 -1321.70363122 -1321.70363122 Force two-norm initial, final = 3.51084 1.0785e-10 Force max component initial, final = 3.0539 7.20681e-11 Final line search alpha, max atom move = 1 7.20681e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3616 | 1.3616 | 1.3616 | 0.0 | 75.36 Neigh | 0.21076 | 0.21076 | 0.21076 | 0.0 | 11.66 Comm | 0.063985 | 0.063985 | 0.063985 | 0.0 | 3.54 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.02 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.06 Other | | 0.1691 | | | 9.36 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: 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 = 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 : 952586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952586 -1321.5999 -1321.5999 515.03877 -406.84304 546.75163 1405.2077 -1321.5999 0 952600 -1321.6008 -1321.6008 -2.5353479 -86.88436 10.652181 68.626135 -1321.6008 0 952700 -1321.6011 -1321.6011 15.247411 45.852636 37.123892 -37.234295 -1321.6011 0 952800 -1321.6011 -1321.6011 0.85756923 0.52761403 -1.3509476 3.3960412 -1321.6011 0 952900 -1321.6011 -1321.6011 -1.3822777 -0.40904828 -2.9649718 -0.77281292 -1321.6011 0 953000 -1321.6011 -1321.6011 -0.012236943 -0.25186383 -0.075288865 0.29044186 -1321.6011 0 953100 -1321.6011 -1321.6011 -0.0011749932 0.11401856 0.0025330242 -0.12007657 -1321.6011 0 953200 -1321.6011 -1321.6011 0.020509607 0.024406506 0.026716511 0.010405802 -1321.6011 0 953300 -1321.6011 -1321.6011 0.00038668827 -0.0089851357 -0.0087638166 0.018909017 -1321.6011 0 953400 -1321.6011 -1321.6011 -2.4558127e-05 -5.3715941e-05 0.00022020922 -0.00024016765 -1321.6011 0 953402 -1321.6011 -1321.6011 -2.5460423e-06 -2.4146031e-06 -3.4189418e-06 -1.8045822e-06 -1321.6011 0 Loop time of 1.50644 on 1 procs for 816 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 = -1321.5998776 -1321.60106387 -1321.60106387 Force two-norm initial, final = 1.64341 2.48804e-08 Force max component initial, final = 1.42306 5.81171e-09 Final line search alpha, max atom move = 1 5.81171e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1703 | 1.1703 | 1.1703 | 0.0 | 77.68 Neigh | 0.14273 | 0.14273 | 0.14273 | 0.0 | 9.47 Comm | 0.053677 | 0.053677 | 0.053677 | 0.0 | 3.56 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.07 Other | | 0.1385 | | | 9.20 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: 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 = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953402 -1321.6167 -1321.6167 -91.626522 6.7766795 -80.671658 -200.98459 -1321.6167 0 953500 -1321.6167 -1321.6167 -0.70032716 7.9387807 -3.0200256 -7.0197366 -1321.6167 0 953600 -1321.6167 -1321.6167 -0.017144436 0.077774217 -0.20763094 0.078423416 -1321.6167 0 953700 -1321.6167 -1321.6167 0.088114956 0.021713676 0.073401613 0.16922958 -1321.6167 0 953800 -1321.6167 -1321.6167 0.055948725 0.0042015011 0.12601552 0.03762915 -1321.6167 0 953822 -1321.6167 -1321.6167 0.0019130902 0.0043901053 0.012191892 -0.010842727 -1321.6167 0 Loop time of 0.717299 on 1 procs for 420 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 = -1321.61666029 -1321.61668127 -1321.61668127 Force two-norm initial, final = 0.226564 2.0807e-05 Force max component initial, final = 0.203549 1.23473e-05 Final line search alpha, max atom move = 1 1.23473e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56169 | 0.56169 | 0.56169 | 0.0 | 78.31 Neigh | 0.055439 | 0.055439 | 0.055439 | 0.0 | 7.73 Comm | 0.027044 | 0.027044 | 0.027044 | 0.0 | 3.77 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.07 Other | | 0.07251 | | | 10.11 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: 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 = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953822 -1321.7475 -1321.7475 -659.1322 451.99328 -680.04288 -1749.347 -1321.7475 0 953900 -1321.7493 -1321.7493 -109.35514 -116.03468 -183.28094 -28.749801 -1321.7493 0 954000 -1321.7493 -1321.7493 0.054755538 -3.9551579 3.4252263 0.69419817 -1321.7493 0 954100 -1321.7493 -1321.7493 -11.549249 -16.744267 -14.006393 -3.8970863 -1321.7493 0 954200 -1321.7493 -1321.7493 -0.078507892 0.34670816 -0.09143157 -0.49080027 -1321.7493 0 954300 -1321.7493 -1321.7493 -0.1027018 -0.16519705 -0.18193438 0.03902602 -1321.7493 0 954321 -1321.7493 -1321.7493 0.0066171824 0.052924374 -0.027718248 -0.005354579 -1321.7493 0 Loop time of 0.965199 on 1 procs for 499 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.74746464 -1321.7493078 -1321.7493078 Force two-norm initial, final = 2.02939 8.44161e-05 Force max component initial, final = 1.77165 5.35942e-05 Final line search alpha, max atom move = 1 5.35942e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7086 | 0.7086 | 0.7086 | 0.0 | 73.41 Neigh | 0.11501 | 0.11501 | 0.11501 | 0.0 | 11.92 Comm | 0.03611 | 0.03611 | 0.03611 | 0.0 | 3.74 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.07 Other | | 0.1047 | | | 10.85 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: 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 = 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 : 954321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954321 -1321.9887 -1321.9887 -1249.6766 843.57786 -1310.0228 -3282.5849 -1321.9887 0 954400 -1321.995 -1321.995 12.132958 -42.180847 27.457798 51.121922 -1321.995 0 954500 -1321.9951 -1321.9951 0.38714874 10.581353 20.889647 -30.309554 -1321.9951 0 954600 -1321.9951 -1321.9951 -4.9393941 7.6939815 -17.472868 -5.0392958 -1321.9951 0 954700 -1321.9951 -1321.9951 1.3098429 1.6143148 0.58357585 1.731638 -1321.9951 0 954800 -1321.9951 -1321.9951 -0.18369786 -0.52164244 -0.0025687972 -0.026882355 -1321.9951 0 954900 -1321.9951 -1321.9951 -0.27033434 0.020284216 -0.45437369 -0.37691354 -1321.9951 0 955000 -1321.9951 -1321.9951 -0.067580015 -0.14069263 -0.015873122 -0.046174296 -1321.9951 0 955100 -1321.9951 -1321.9951 -0.00084832862 -0.00091082122 -0.00027517138 -0.0013589933 -1321.9951 0 955200 -1321.9951 -1321.9951 -5.6065229e-05 -0.00010164349 1.1254762e-07 -6.6664744e-05 -1321.9951 0 955203 -1321.9951 -1321.9951 0.00010657117 5.8150179e-05 0.00014942135 0.00011214198 -1321.9951 0 Loop time of 2.00751 on 1 procs for 882 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.98870271 -1321.99510466 -1321.99510466 Force two-norm initial, final = 3.81334 1.98859e-07 Force max component initial, final = 3.3242 1.51299e-07 Final line search alpha, max atom move = 1 1.51299e-07 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5373 | 1.5373 | 1.5373 | 0.0 | 76.58 Neigh | 0.1825 | 0.1825 | 0.1825 | 0.0 | 9.09 Comm | 0.084928 | 0.084928 | 0.084928 | 0.0 | 4.23 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.06 Other | | 0.2014 | | | 10.03 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: 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 = 166 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955203 -1322.3292 -1322.3292 -1658.1837 1322.7408 -1867.3719 -4429.92 -1322.3292 0 955300 -1322.3415 -1322.3415 27.030411 163.40506 -63.721669 -18.592155 -1322.3415 0 955400 -1322.3416 -1322.3416 -1.8027302 -0.29262487 0.29160116 -5.407167 -1322.3416 0 955500 -1322.3416 -1322.3416 -2.6320961 0.32296306 4.7599879 -12.979239 -1322.3416 0 955600 -1322.3416 -1322.3416 -0.46537633 -0.75805765 -0.60959733 -0.02847401 -1322.3416 0 955700 -1322.3416 -1322.3416 -0.17884618 0.012177758 -0.33825144 -0.21046486 -1322.3416 0 955800 -1322.3416 -1322.3416 -0.10737201 -0.10640682 -0.081222877 -0.13448634 -1322.3416 0 955900 -1322.3416 -1322.3416 -0.063664882 -0.081702009 -0.027428412 -0.081864224 -1322.3416 0 956000 -1322.3416 -1322.3416 0.0020423824 0.0024325804 0.0018680285 0.0018265384 -1322.3416 0 956050 -1322.3416 -1322.3416 6.4488363e-07 -3.3528562e-06 -8.8359935e-06 1.4123501e-05 -1322.3416 0 Loop time of 1.91824 on 1 procs for 847 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.32920851 -1322.34157556 -1322.34157556 Force two-norm initial, final = 5.2372 1.1271e-07 Force max component initial, final = 4.48549 2.23702e-08 Final line search alpha, max atom move = 1 2.23702e-08 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4262 | 1.4262 | 1.4262 | 0.0 | 74.35 Neigh | 0.20776 | 0.20776 | 0.20776 | 0.0 | 10.83 Comm | 0.082649 | 0.082649 | 0.082649 | 0.0 | 4.31 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.06 Other | | 0.2002 | | | 10.44 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: 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 = 166 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 : 956050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956050 -1322.7455 -1322.7455 -2020.6051 1716.2311 -2436.0129 -5342.0336 -1322.7455 0 956100 -1322.763 -1322.763 -16.841019 -463.73381 129.09839 284.11236 -1322.763 0 956200 -1322.7638 -1322.7638 11.086762 26.719512 16.702081 -10.161306 -1322.7638 0 956300 -1322.7638 -1322.7638 -21.966653 -52.531176 -20.552376 7.1835925 -1322.7638 0 956400 -1322.7638 -1322.7638 -1.1212321 -0.36744775 1.0195037 -4.0157522 -1322.7638 0 956500 -1322.7638 -1322.7638 -0.44722563 0.42571809 -0.12573294 -1.6416621 -1322.7638 0 956562 -1322.7638 -1322.7638 0.039721454 0.30065001 -0.034075739 -0.14740991 -1322.7638 0 Loop time of 1.59227 on 1 procs for 512 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.74549907 -1322.76382369 -1322.76382369 Force two-norm initial, final = 6.418 0.000400712 Force max component initial, final = 5.4081 0.00030427 Final line search alpha, max atom move = 1 0.00030427 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1542 | 1.1542 | 1.1542 | 0.0 | 72.49 Neigh | 0.24919 | 0.24919 | 0.24919 | 0.0 | 15.65 Comm | 0.056095 | 0.056095 | 0.056095 | 0.0 | 3.52 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.04 Other | | 0.132 | | | 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: 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 = 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 : 956562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956562 -1323.1979 -1323.1979 -2239.1768 2150.0421 -2969.3233 -5898.2493 -1323.1979 0 956600 -1323.218 -1323.218 -84.587739 34.404489 -415.14227 126.97457 -1323.218 0 956700 -1323.2195 -1323.2195 16.752866 83.718414 -105.43795 71.978139 -1323.2195 0 956800 -1323.2195 -1323.2195 16.421611 -13.27516 -19.298724 81.838716 -1323.2195 0 956900 -1323.2195 -1323.2195 -6.9303604 -18.221737 4.0682929 -6.6376374 -1323.2195 0 957000 -1323.2195 -1323.2195 -0.9397105 -2.6954493 -0.8941562 0.77047405 -1323.2195 0 957100 -1323.2195 -1323.2195 0.34834177 1.4048208 -0.17618375 -0.18361178 -1323.2195 0 957200 -1323.2195 -1323.2195 0.13967095 0.15950706 0.25273565 0.0067701298 -1323.2195 0 957263 -1323.2195 -1323.2195 -0.029923974 -0.011407399 -0.068747931 -0.0096165913 -1323.2195 0 Loop time of 1.33447 on 1 procs for 701 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 = -1323.19785804 -1323.21951394 -1323.21951394 Force two-norm initial, final = 7.25916 7.83527e-05 Force max component initial, final = 5.96994 6.9575e-05 Final line search alpha, max atom move = 1 6.9575e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91758 | 0.91758 | 0.91758 | 0.0 | 68.76 Neigh | 0.24956 | 0.24956 | 0.24956 | 0.0 | 18.70 Comm | 0.052758 | 0.052758 | 0.052758 | 0.0 | 3.95 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.06 Other | | 0.1135 | | | 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: 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 = 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 : 957263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957263 -1323.6191 -1323.6191 -1986.6266 2660.6694 -3420.2313 -5200.3179 -1323.6191 0 957300 -1323.6359 -1323.6359 -152.53665 -117.68525 -957.06226 617.13755 -1323.6359 0 957400 -1323.6372 -1323.6372 -13.227754 -76.875619 0.2224233 36.969934 -1323.6372 0 957500 -1323.6372 -1323.6372 4.5196102 5.5221533 5.6185149 2.4181625 -1323.6372 0 957600 -1323.6372 -1323.6372 -2.1424085 -2.5679083 -2.3245229 -1.5347942 -1323.6372 0 957700 -1323.6372 -1323.6372 0.56285115 0.66421942 1.106672 -0.082337949 -1323.6372 0 957800 -1323.6372 -1323.6372 0.35005391 0.88245835 0.1928328 -0.025129403 -1323.6372 0 957900 -1323.6372 -1323.6372 0.090774866 0.099460552 0.022727165 0.15013688 -1323.6372 0 958000 -1323.6372 -1323.6372 -0.00072724394 -0.00060842784 -0.0018828822 0.00030957824 -1323.6372 0 958099 -1323.6372 -1323.6372 4.5507008e-06 3.620648e-05 3.9947083e-05 -6.2501461e-05 -1323.6372 0 Loop time of 1.68378 on 1 procs for 836 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.61909832 -1323.63724596 -1323.63724596 Force two-norm initial, final = 7.04883 8.44728e-08 Force max component initial, final = 5.26232 6.32501e-08 Final line search alpha, max atom move = 1 6.32501e-08 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2748 | 1.2748 | 1.2748 | 0.0 | 75.71 Neigh | 0.19463 | 0.19463 | 0.19463 | 0.0 | 11.56 Comm | 0.057401 | 0.057401 | 0.057401 | 0.0 | 3.41 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.06 Other | | 0.1558 | | | 9.25 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: 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 = 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 : 958099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958099 -1323.9053 -1323.9053 -1306.5571 3229.6595 -3686.929 -3462.4018 -1323.9053 0 958100 -1323.9064 -1323.9064 1075.1774 1893.2512 302.59384 1029.6872 -1323.9064 0 958200 -1323.9139 -1323.9139 23.622795 -64.016612 88.854885 46.03011 -1323.9139 0 958300 -1323.9139 -1323.9139 -10.279504 -20.945183 -44.889899 34.99657 -1323.9139 0 958400 -1323.9139 -1323.9139 -5.8305822 -14.609305 -6.2337295 3.351288 -1323.9139 0 958500 -1323.9139 -1323.9139 0.27473251 0.53456517 0.14609547 0.1435369 -1323.9139 0 958600 -1323.9139 -1323.9139 -0.0061873852 -0.0019047591 -0.011612952 -0.0050444449 -1323.9139 0 958700 -1323.9139 -1323.9139 -4.88694e-06 -9.5680337e-06 9.4542925e-06 -1.4547079e-05 -1323.9139 0 958745 -1323.9139 -1323.9139 5.8892063e-06 9.7252699e-06 7.1920812e-06 7.5026773e-07 -1323.9139 0 Loop time of 1.55539 on 1 procs for 646 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.90529513 -1323.91391803 -1323.91391803 Force two-norm initial, final = 6.17288 3.00528e-08 Force max component initial, final = 3.73014 9.83535e-09 Final line search alpha, max atom move = 1 9.83535e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1455 | 1.1455 | 1.1455 | 0.0 | 73.65 Neigh | 0.22303 | 0.22303 | 0.22303 | 0.0 | 14.34 Comm | 0.057319 | 0.057319 | 0.057319 | 0.0 | 3.69 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.05 Other | | 0.1286 | | | 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: 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 = 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 : 958745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958745 -1323.9293 -1323.9293 -74.142263 3675.1201 -3698.8372 -198.70973 -1323.9293 0 958800 -1323.9304 -1323.9304 2.2966393 -3.4128317 1.5463605 8.7563892 -1323.9304 0 958900 -1323.9304 -1323.9304 0.067893763 -0.29666528 0.80137806 -0.30103149 -1323.9304 0 959000 -1323.9304 -1323.9304 0.17855685 0.62734385 0.10071295 -0.19238627 -1323.9304 0 959100 -1323.9304 -1323.9304 -0.23230547 -0.25537287 -0.24330802 -0.19823553 -1323.9304 0 959174 -1323.9304 -1323.9304 0.0063420682 0.0060057675 0.0073916611 0.0056287761 -1323.9304 0 Loop time of 0.890304 on 1 procs for 429 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.92933689 -1323.93038385 -1323.93038385 Force two-norm initial, final = 5.27886 1.25595e-05 Force max component initial, final = 3.74171 7.47932e-06 Final line search alpha, max atom move = 1 7.47932e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74549 | 0.74549 | 0.74549 | 0.0 | 83.73 Neigh | 0.025691 | 0.025691 | 0.025691 | 0.0 | 2.89 Comm | 0.042811 | 0.042811 | 0.042811 | 0.0 | 4.81 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.06 Other | | 0.07568 | | | 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: 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 : 959174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959174 -1323.5844 -1323.5844 1668.1268 3893.1039 -3376.4567 4487.7332 -1323.5844 0 959200 -1323.5962 -1323.5962 -198.33405 622.95014 -147.2287 -1070.7236 -1323.5962 0 959300 -1323.5973 -1323.5973 -5.1087376 48.50249 -25.479472 -38.34923 -1323.5973 0 959400 -1323.5973 -1323.5973 -14.530006 -10.269629 -32.148173 -1.1722154 -1323.5973 0 959500 -1323.5973 -1323.5973 -10.745743 0.84955011 -17.637859 -15.44892 -1323.5973 0 959600 -1323.5973 -1323.5973 -0.31217873 -0.99526654 0.38141739 -0.32268705 -1323.5973 0 959700 -1323.5973 -1323.5973 -0.27758152 -0.32827801 -0.10764238 -0.39682416 -1323.5973 0 959800 -1323.5973 -1323.5973 -0.051661868 -0.024567203 -0.06826833 -0.062150072 -1323.5973 0 959900 -1323.5973 -1323.5973 -0.00068122256 0.0018182286 -0.00171371 -0.0021481863 -1323.5973 0 960000 -1323.5973 -1323.5973 3.8592701e-05 3.4237174e-05 3.9709961e-05 4.1830967e-05 -1323.5973 0 960033 -1323.5973 -1323.5973 1.8991466e-08 2.1518855e-08 2.4640487e-08 1.0815055e-08 -1323.5973 0 Loop time of 1.50622 on 1 procs for 859 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.5843626 -1323.59730223 -1323.59730223 Force two-norm initial, final = 7.0635 8.62678e-11 Force max component initial, final = 4.53972 2.49364e-11 Final line search alpha, max atom move = 1 2.49364e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1317 | 1.1317 | 1.1317 | 0.0 | 75.13 Neigh | 0.1871 | 0.1871 | 0.1871 | 0.0 | 12.42 Comm | 0.054975 | 0.054975 | 0.054975 | 0.0 | 3.65 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 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: 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 = 174 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 : 960033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960033 -1322.8538 -1322.8538 3602.8357 3762.2367 -2742.1098 9788.3803 -1322.8538 0 960100 -1322.9071 -1322.9071 -1416.8585 -1255.9657 -2093.7159 -900.89394 -1322.9071 0 960200 -1322.9082 -1322.9082 25.490238 48.515767 -68.806328 96.761276 -1322.9082 0 960300 -1322.9083 -1322.9083 -2.168376 -0.65971282 -0.75133069 -5.0940846 -1322.9083 0 960400 -1322.9083 -1322.9083 -6.1349265 -12.650199 6.8497375 -12.604318 -1322.9083 0 960500 -1322.9083 -1322.9083 -1.4497862 0.29329163 -2.9300569 -1.7125933 -1322.9083 0 960600 -1322.9083 -1322.9083 0.078048461 0.038680786 0.15208645 0.043378153 -1322.9083 0 960629 -1322.9083 -1322.9083 0.074043797 0.10595124 0.10219353 0.013986624 -1322.9083 0 Loop time of 1.1122 on 1 procs for 596 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.8538106 -1322.90827677 -1322.90827677 Force two-norm initial, final = 11.41 0.000153373 Force max component initial, final = 9.90328 0.000107219 Final line search alpha, max atom move = 1 0.000107219 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74801 | 0.74801 | 0.74801 | 0.0 | 67.25 Neigh | 0.22352 | 0.22352 | 0.22352 | 0.0 | 20.10 Comm | 0.045783 | 0.045783 | 0.045783 | 0.0 | 4.12 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.06 Other | | 0.09406 | | | 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: 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 = 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 : 960629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960629 -1321.8379 -1321.8379 5175.0999 3126.2236 -2018.2412 14417.317 -1321.8379 0 960700 -1321.9461 -1321.9461 -186.57026 -489.39674 -171.99086 101.67681 -1321.9461 0 960800 -1321.9482 -1321.9482 11.244127 -50.921237 20.552445 64.101174 -1321.9482 0 960900 -1321.9483 -1321.9483 3.4733362 5.6840543 5.4149161 -0.67896169 -1321.9483 0 961000 -1321.9483 -1321.9483 2.2252968 4.5072769 1.6135055 0.55510786 -1321.9483 0 961100 -1321.9483 -1321.9483 4.899885 7.8489506 6.0930917 0.7576127 -1321.9483 0 961200 -1321.9483 -1321.9483 -0.11985095 0.20332621 -1.4481891 0.88531003 -1321.9483 0 961300 -1321.9483 -1321.9483 -0.61377322 -0.42712931 1.4812032 -2.8953935 -1321.9483 0 961400 -1321.9483 -1321.9483 -0.21334421 -0.28495592 -0.27492044 -0.080156259 -1321.9483 0 961458 -1321.9483 -1321.9483 0.12213825 0.13762928 0.10228189 0.12650357 -1321.9483 0 Loop time of 1.60644 on 1 procs for 829 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 = -1321.83787246 -1321.94830359 -1321.94830359 Force two-norm initial, final = 15.7534 0.00025951 Force max component initial, final = 14.5913 0.00013936 Final line search alpha, max atom move = 1 0.00013936 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1413 | 1.1413 | 1.1413 | 0.0 | 71.04 Neigh | 0.25883 | 0.25883 | 0.25883 | 0.0 | 16.11 Comm | 0.061668 | 0.061668 | 0.061668 | 0.0 | 3.84 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.06 Other | | 0.1436 | | | 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: 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 = 245 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 : 961458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961458 -1320.6936 -1320.6936 6113.6877 2266.956 -1334.0478 17408.155 -1320.6936 0 961500 -1320.8347 -1320.8347 -263.48411 -849.33038 1423.4148 -1364.5367 -1320.8347 0 961600 -1320.8446 -1320.8446 -554.27694 -944.47747 59.478789 -777.83213 -1320.8446 0 961700 -1320.8453 -1320.8453 10.021809 2.3802019 16.470302 11.214924 -1320.8453 0 961800 -1320.8453 -1320.8453 20.716817 19.255986 -2.2409979 45.135464 -1320.8453 0 961900 -1320.8453 -1320.8453 -7.0334821 -10.127189 -4.893254 -6.0800029 -1320.8453 0 962000 -1320.8453 -1320.8453 1.4239862 2.3355535 1.9577474 -0.021342176 -1320.8453 0 962100 -1320.8453 -1320.8453 0.34083168 -0.17817468 0.81450749 0.38616224 -1320.8453 0 962200 -1320.8453 -1320.8453 -0.20724799 -0.6267958 -0.059370179 0.064422018 -1320.8453 0 962300 -1320.8453 -1320.8453 -0.10416849 -0.066063568 0.079996448 -0.32643834 -1320.8453 0 962400 -1320.8453 -1320.8453 -0.030209981 -0.083053462 -0.083444906 0.075868425 -1320.8453 0 962500 -1320.8453 -1320.8453 -0.1101729 -0.13421 -0.1457452 -0.050563495 -1320.8453 0 962600 -1320.8453 -1320.8453 -0.0003448994 -0.0048530655 -0.0059228579 0.0097412251 -1320.8453 0 962700 -1320.8453 -1320.8453 -6.2897041e-05 -0.00077383342 0.0025195255 -0.0019343832 -1320.8453 0 962758 -1320.8453 -1320.8453 -3.6475952e-05 0.00018186779 -0.00047460638 0.00018331073 -1320.8453 0 Loop time of 2.84989 on 1 procs for 1300 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 = -1320.69356377 -1320.84527858 -1320.84527858 Force two-norm initial, final = 18.6449 1.57955e-06 Force max component initial, final = 17.6268 4.8086e-07 Final line search alpha, max atom move = 1 4.8086e-07 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2137 | 2.2137 | 2.2137 | 0.0 | 77.68 Neigh | 0.26053 | 0.26053 | 0.26053 | 0.0 | 9.14 Comm | 0.098145 | 0.098145 | 0.098145 | 0.0 | 3.44 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.01 Modify | 0.0015585 | 0.0015585 | 0.0015585 | 0.0 | 0.05 Other | | 0.2756 | | | 9.67 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: 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 = 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 : 962758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962758 -1319.5477 -1319.5477 6452.8378 1463.6985 -796.73293 18691.548 -1319.5477 0 962800 -1319.7059 -1319.7059 -495.74083 -94.433295 -286.34836 -1106.4408 -1319.7059 0 962900 -1319.7151 -1319.7151 -4.0741528 -6.4141347 -2.7311363 -3.0771873 -1319.7151 0 963000 -1319.7153 -1319.7153 -20.458345 -0.34266041 -25.27189 -35.760483 -1319.7153 0 963100 -1319.7153 -1319.7153 5.1202984 4.0631334 4.6425327 6.6552291 -1319.7153 0 963200 -1319.7153 -1319.7153 42.377311 15.771245 37.010934 74.349754 -1319.7153 0 963300 -1319.7153 -1319.7153 -4.8774889 -6.0430723 -3.8427062 -4.7466882 -1319.7153 0 963388 -1319.7153 -1319.7153 -0.012459518 -0.25879215 -0.14879154 0.37020513 -1319.7153 0 Loop time of 1.93896 on 1 procs for 630 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.5476507 -1319.71528607 -1319.71528607 Force two-norm initial, final = 19.8602 0.000594504 Force max component initial, final = 18.9373 0.000375038 Final line search alpha, max atom move = 1 0.000375038 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2658 | 1.2658 | 1.2658 | 0.0 | 65.28 Neigh | 0.40949 | 0.40949 | 0.40949 | 0.0 | 21.12 Comm | 0.090165 | 0.090165 | 0.090165 | 0.0 | 4.65 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.05 Other | | 0.1725 | | | 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: 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 = 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 : 963388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963388 -1318.4783 -1318.4783 6117.4935 514.10658 -455.42778 18293.802 -1318.4783 0 963400 -1318.6073 -1318.6073 1996.5247 3154.2764 1039.1781 1796.1195 -1318.6073 0 963500 -1318.6354 -1318.6354 -78.687817 -121.2747 -32.188961 -82.599788 -1318.6354 0 963600 -1318.6365 -1318.6365 -41.176798 7.3252762 -57.753753 -73.101919 -1318.6365 0 963700 -1318.6365 -1318.6365 -100.18665 37.572507 -153.69859 -184.43387 -1318.6365 0 963800 -1318.6365 -1318.6365 0.23983096 -0.32585069 0.33376345 0.71158012 -1318.6365 0 963900 -1318.6365 -1318.6365 -4.4553746 -9.559132 2.5585644 -6.3655562 -1318.6365 0 964000 -1318.6365 -1318.6365 0.88957568 0.88190796 1.2335602 0.55325888 -1318.6365 0 964100 -1318.6365 -1318.6365 0.026505622 0.031031662 0.027964274 0.020520931 -1318.6365 0 964105 -1318.6365 -1318.6365 -0.0040152135 -0.0036806339 -0.011075786 0.0027107798 -1318.6365 0 Loop time of 1.63635 on 1 procs for 717 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.47828456 -1318.63650311 -1318.63650311 Force two-norm initial, final = 19.3737 2.58765e-05 Force max component initial, final = 18.5462 1.12351e-05 Final line search alpha, max atom move = 1 1.12351e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1517 | 1.1517 | 1.1517 | 0.0 | 70.38 Neigh | 0.2737 | 0.2737 | 0.2737 | 0.0 | 16.73 Comm | 0.061329 | 0.061329 | 0.061329 | 0.0 | 3.75 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.06 Other | | 0.1483 | | | 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: 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 = 207 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 : 964105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964105 -1317.5153 -1317.5153 5637.6122 0.4137665 -231.59314 17144.016 -1317.5153 0 964200 -1317.6519 -1317.6519 -194.15833 -325.45532 72.674762 -329.69444 -1317.6519 0 964300 -1317.6525 -1317.6525 -5.8195536 -2.5233116 -16.086081 1.1507314 -1317.6525 0 964400 -1317.6526 -1317.6526 5.9657191 11.259794 2.779876 3.8574871 -1317.6526 0 964500 -1317.6526 -1317.6526 0.16775138 -0.036478096 -0.51578665 1.0555189 -1317.6526 0 964600 -1317.6526 -1317.6526 -0.1647838 -0.16220872 -0.30395435 -0.028188336 -1317.6526 0 964700 -1317.6526 -1317.6526 -0.013070716 -0.17515278 0.23921248 -0.10327185 -1317.6526 0 964784 -1317.6526 -1317.6526 -0.00020237956 -0.010042597 0.01318611 -0.0037506518 -1317.6526 0 Loop time of 1.60672 on 1 procs for 679 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.51533235 -1317.6525625 -1317.6525625 Force two-norm initial, final = 18.1308 5.32649e-05 Force max component initial, final = 17.3915 1.33838e-05 Final line search alpha, max atom move = 1 1.33838e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0992 | 1.0992 | 1.0992 | 0.0 | 68.41 Neigh | 0.30177 | 0.30177 | 0.30177 | 0.0 | 18.78 Comm | 0.068527 | 0.068527 | 0.068527 | 0.0 | 4.27 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.06 Other | | 0.1362 | | | 8.47 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 = 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 : 964784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964784 -1316.6721 -1316.6721 5049.379 -284.25697 -89.495513 15521.89 -1316.6721 0 964800 -1316.768 -1316.768 134.07821 303.21846 300.44481 -201.42864 -1316.768 0 964900 -1316.7838 -1316.7838 -65.887514 -65.892867 -56.428191 -75.341482 -1316.7838 0 965000 -1316.7841 -1316.7841 -5.4863513 -6.7127675 -0.78516216 -8.9611243 -1316.7841 0 965100 -1316.7841 -1316.7841 4.3060096 5.2958395 0.54302267 7.0791666 -1316.7841 0 965200 -1316.7841 -1316.7841 0.37572263 -1.6685544 1.095631 1.7000913 -1316.7841 0 965300 -1316.7841 -1316.7841 0.062378259 0.39878537 -0.031254157 -0.18039644 -1316.7841 0 965400 -1316.7841 -1316.7841 0.51949177 0.79566594 0.54845059 0.21435877 -1316.7841 0 965500 -1316.7841 -1316.7841 0.16186547 0.23744519 -0.32967868 0.57782988 -1316.7841 0 965600 -1316.7841 -1316.7841 0.0086945536 0.013160856 -0.00083993066 0.013762736 -1316.7841 0 965700 -1316.7841 -1316.7841 5.9529777e-05 -0.00040687797 0.00038372561 0.00020174169 -1316.7841 0 965759 -1316.7841 -1316.7841 -3.9335857e-05 -6.3033536e-05 -1.785652e-05 -3.7117516e-05 -1316.7841 0 Loop time of 2.46076 on 1 procs for 975 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.6721162 -1316.78406955 -1316.78406955 Force two-norm initial, final = 16.402 8.13076e-08 Force max component initial, final = 15.7557 6.40249e-08 Final line search alpha, max atom move = 1 6.40249e-08 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8289 | 1.8289 | 1.8289 | 0.0 | 74.32 Neigh | 0.27125 | 0.27125 | 0.27125 | 0.0 | 11.02 Comm | 0.089408 | 0.089408 | 0.089408 | 0.0 | 3.63 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.05 Other | | 0.2697 | | | 10.96 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: 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 = 205 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 : 965759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965759 -1316.8172 -1316.8172 -171.99946 -40.644895 63.326916 -538.6804 -1316.8172 0 965800 -1316.8173 -1316.8173 -15.597634 -20.101458 -30.942861 4.2514165 -1316.8173 0 965900 -1316.8173 -1316.8173 -9.5928836 -0.069578912 -4.6103416 -24.09873 -1316.8173 0 966000 -1316.8173 -1316.8173 0.21024938 0.49984461 0.45465236 -0.32374882 -1316.8173 0 966100 -1316.8173 -1316.8173 -0.1503036 -0.18118221 -0.084137086 -0.18559152 -1316.8173 0 966200 -1316.8173 -1316.8173 0.027637628 0.009008573 0.071224384 0.0026799276 -1316.8173 0 966300 -1316.8173 -1316.8173 0.073428467 -0.062298164 0.13752589 0.14505767 -1316.8173 0 966400 -1316.8173 -1316.8173 0.032665971 0.04688344 0.013553724 0.037560748 -1316.8173 0 966500 -1316.8173 -1316.8173 -0.0087582337 0.0036100941 -0.02672007 -0.0031647253 -1316.8173 0 966586 -1316.8173 -1316.8173 -0.00074635657 -2.6189118e-05 -0.00044832088 -0.0017645597 -1316.8173 0 Loop time of 1.40284 on 1 procs for 827 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 = -1316.81717923 -1316.81733523 -1316.81733523 Force two-norm initial, final = 0.574017 1.88023e-06 Force max component initial, final = 0.547108 1.79217e-06 Final line search alpha, max atom move = 1 1.79217e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1122 | 1.1122 | 1.1122 | 0.0 | 79.28 Neigh | 0.091731 | 0.091731 | 0.091731 | 0.0 | 6.54 Comm | 0.052272 | 0.052272 | 0.052272 | 0.0 | 3.73 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.07 Other | | 0.1454 | | | 10.37 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: 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 = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966586 -1315.9832 -1315.9832 4367.0032 -491.33306 -13.114594 13605.457 -1315.9832 0 966600 -1316.056 -1316.056 590.18808 -719.4887 -2377.9783 4868.0313 -1316.056 0 966700 -1316.069 -1316.069 -28.484541 -89.961564 103.41394 -98.905998 -1316.069 0 966800 -1316.0692 -1316.0692 12.971705 153.53883 -37.990793 -76.632922 -1316.0692 0 966900 -1316.0692 -1316.0692 -0.86656182 -0.10531547 -1.6436029 -0.85076706 -1316.0692 0 967000 -1316.0692 -1316.0692 -0.74734603 -6.0080893 2.0110235 1.7550278 -1316.0692 0 967100 -1316.0692 -1316.0692 0.063533711 -0.12903379 0.11893392 0.20070101 -1316.0692 0 967200 -1316.0692 -1316.0692 -0.27859236 -0.13848821 -0.53585381 -0.16143506 -1316.0692 0 967257 -1316.0692 -1316.0692 0.025998078 -0.051898034 0.081837612 0.048054656 -1316.0692 0 Loop time of 1.36929 on 1 procs for 671 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.98320435 -1316.06917161 -1316.06917161 Force two-norm initial, final = 14.3733 0.000150875 Force max component initial, final = 13.818 8.31541e-05 Final line search alpha, max atom move = 1 8.31541e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97173 | 0.97173 | 0.97173 | 0.0 | 70.97 Neigh | 0.19758 | 0.19758 | 0.19758 | 0.0 | 14.43 Comm | 0.048776 | 0.048776 | 0.048776 | 0.0 | 3.56 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.06 Other | | 0.1502 | | | 10.97 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: 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 = 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 : 967257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967257 -1315.3753 -1315.3753 3653.1233 -629.27665 24.307783 11564.339 -1315.3753 0 967300 -1315.4357 -1315.4357 23.186516 11.626244 50.041818 7.8914869 -1315.4357 0 967400 -1315.4381 -1315.4381 11.326335 24.778145 5.7841861 3.4166744 -1315.4381 0 967500 -1315.4381 -1315.4381 -101.3248 -145.54819 -43.206319 -115.21991 -1315.4381 0 967600 -1315.4382 -1315.4382 0.62014041 12.194431 7.4226932 -17.756703 -1315.4382 0 967700 -1315.4382 -1315.4382 -0.22643485 0.21788717 -0.13713827 -0.76005346 -1315.4382 0 967800 -1315.4382 -1315.4382 0.050959077 0.023558039 0.088407418 0.040911774 -1315.4382 0 967821 -1315.4382 -1315.4382 -0.10841547 -0.14626765 -0.14448844 -0.034490329 -1315.4382 0 Loop time of 1.18457 on 1 procs for 564 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 = -1315.37527884 -1315.43815573 -1315.43815573 Force two-norm initial, final = 12.2238 0.000235457 Force max component initial, final = 11.751 0.000148703 Final line search alpha, max atom move = 1 0.000148703 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79502 | 0.79502 | 0.79502 | 0.0 | 67.11 Neigh | 0.24197 | 0.24197 | 0.24197 | 0.0 | 20.43 Comm | 0.043642 | 0.043642 | 0.043642 | 0.0 | 3.68 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.06 Other | | 0.1031 | | | 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: 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 = 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 : 967821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967821 -1314.8754 -1314.8754 2965.3502 -683.00519 14.222879 9564.8328 -1314.8754 0 967900 -1314.9183 -1314.9183 28.489386 52.742337 58.706446 -25.980624 -1314.9183 0 968000 -1314.9189 -1314.9189 2.1741429 1.928997 3.1435068 1.449925 -1314.9189 0 968100 -1314.9189 -1314.9189 -4.8390998 -6.1820183 -1.6371962 -6.6980849 -1314.9189 0 968200 -1314.9189 -1314.9189 -1.0066674 -1.7288104 0.37525561 -1.6664473 -1314.9189 0 968300 -1314.9189 -1314.9189 0.001904976 -0.0034147067 0.011259299 -0.0021296648 -1314.9189 0 968400 -1314.9189 -1314.9189 0.00028852099 0.00015958127 0.00036845664 0.00033752505 -1314.9189 0 968500 -1314.9189 -1314.9189 4.9790948e-06 1.5585641e-05 2.9137441e-05 -2.9785798e-05 -1314.9189 0 968571 -1314.9189 -1314.9189 2.4873282e-07 -1.588687e-06 2.2749732e-06 5.9912274e-08 -1314.9189 0 Loop time of 1.77669 on 1 procs for 750 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.87538405 -1314.91892124 -1314.91892124 Force two-norm initial, final = 10.1174 3.72325e-09 Force max component initial, final = 9.7236 2.31351e-09 Final line search alpha, max atom move = 1 2.31351e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3227 | 1.3227 | 1.3227 | 0.0 | 74.45 Neigh | 0.24168 | 0.24168 | 0.24168 | 0.0 | 13.60 Comm | 0.064155 | 0.064155 | 0.064155 | 0.0 | 3.61 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.06 Other | | 0.147 | | | 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: 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 = 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 : 968571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968571 -1314.4778 -1314.4778 2363.8655 -613.19022 65.567275 7639.2195 -1314.4778 0 968600 -1314.5039 -1314.5039 -70.997112 198.67735 -199.62224 -212.04644 -1314.5039 0 968700 -1314.5058 -1314.5058 -29.197485 67.544721 -100.54371 -54.593468 -1314.5058 0 968800 -1314.5059 -1314.5059 -0.79874023 -3.1091368 0.62204989 0.09086625 -1314.5059 0 968900 -1314.5059 -1314.5059 1.4326809 0.21552977 2.4962651 1.5862478 -1314.5059 0 969000 -1314.5059 -1314.5059 -0.59693049 -2.0492169 -0.26284442 0.52126985 -1314.5059 0 969100 -1314.5059 -1314.5059 -0.10976502 0.83665102 -0.33479838 -0.83114771 -1314.5059 0 969200 -1314.5059 -1314.5059 -0.00066475017 -0.037459493 0.015765265 0.019699977 -1314.5059 0 969300 -1314.5059 -1314.5059 -2.2168911e-05 7.943174e-05 -0.00021437865 6.844018e-05 -1314.5059 0 969331 -1314.5059 -1314.5059 0.0002799087 0.0011414854 0.001025141 -0.0013269003 -1314.5059 0 Loop time of 1.63531 on 1 procs for 760 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.47776547 -1314.50590552 -1314.50590552 Force two-norm initial, final = 8.08377 2.41146e-06 Force max component initial, final = 7.76894 1.34944e-06 Final line search alpha, max atom move = 1 1.34944e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1989 | 1.1989 | 1.1989 | 0.0 | 73.31 Neigh | 0.20325 | 0.20325 | 0.20325 | 0.0 | 12.43 Comm | 0.075707 | 0.075707 | 0.075707 | 0.0 | 4.63 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.07 Other | | 0.1562 | | | 9.55 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: 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 = 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 : 969331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969331 -1314.1766 -1314.1766 1797.5708 -455.06054 52.950055 5794.8228 -1314.1766 0 969400 -1314.1925 -1314.1925 -8.437711 -19.628218 -44.596929 38.912014 -1314.1925 0 969500 -1314.193 -1314.193 -8.5259176 -30.72611 13.181142 -8.0327849 -1314.193 0 969600 -1314.193 -1314.193 -13.357443 9.8794229 -29.642372 -20.309381 -1314.193 0 969700 -1314.193 -1314.193 -0.73538165 -0.85717801 -1.885753 0.53678608 -1314.193 0 969800 -1314.193 -1314.193 -0.90235252 -0.69231201 -3.7992113 1.7844658 -1314.193 0 969900 -1314.193 -1314.193 -0.12446434 -0.55392414 -0.34321871 0.52374984 -1314.193 0 970000 -1314.193 -1314.193 -0.022491016 -0.101321 0.088000278 -0.054152328 -1314.193 0 970100 -1314.193 -1314.193 -0.0006755882 -0.0011449368 -0.0020544452 0.0011726174 -1314.193 0 970200 -1314.193 -1314.193 -1.9166804e-06 -1.8018194e-07 -4.4491478e-06 -1.1207116e-06 -1314.193 0 970283 -1314.193 -1314.193 1.6202912e-08 2.3776093e-08 2.73235e-08 -2.4908556e-09 -1314.193 0 Loop time of 2.14402 on 1 procs for 952 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.17664936 -1314.1930443 -1314.1930443 Force two-norm initial, final = 6.12934 6.78324e-11 Force max component initial, final = 5.89505 2.78021e-11 Final line search alpha, max atom move = 1 2.78021e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.611 | 1.611 | 1.611 | 0.0 | 75.14 Neigh | 0.2306 | 0.2306 | 0.2306 | 0.0 | 10.76 Comm | 0.094147 | 0.094147 | 0.094147 | 0.0 | 4.39 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.06 Other | | 0.2067 | | | 9.64 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: 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 = 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 : 970283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970283 -1313.9677 -1313.9677 1188.8107 -392.96271 3.6920945 3955.7027 -1313.9677 0 970300 -1313.9745 -1313.9745 -186.43953 -206.01743 -215.21018 -138.09098 -1313.9745 0 970400 -1313.9756 -1313.9756 22.952505 116.09838 -195.01974 147.77888 -1313.9756 0 970500 -1313.9756 -1313.9756 -2.0541104 -3.972119 -3.0670474 0.87683535 -1313.9756 0 970600 -1313.9756 -1313.9756 -0.45061326 1.3881395 -4.825302 2.0853228 -1313.9756 0 970700 -1313.9756 -1313.9756 0.59734965 0.64733981 0.51250327 0.63220586 -1313.9756 0 970800 -1313.9756 -1313.9756 0.038476688 -0.41191889 0.3873113 0.14003765 -1313.9756 0 970900 -1313.9756 -1313.9756 -0.022033828 -0.014468295 -0.047929419 -0.0037037708 -1313.9756 0 970977 -1313.9756 -1313.9756 -0.049931984 -0.087993074 -0.070871003 0.0090681264 -1313.9756 0 Loop time of 2.04685 on 1 procs for 694 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.96773773 -1313.97561429 -1313.97561429 Force two-norm initial, final = 4.19343 0.000119888 Force max component initial, final = 4.02509 8.95525e-05 Final line search alpha, max atom move = 1 8.95525e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 72.60 Neigh | 0.31183 | 0.31183 | 0.31183 | 0.0 | 15.23 Comm | 0.058195 | 0.058195 | 0.058195 | 0.0 | 2.84 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.04 Other | | 0.1898 | | | 9.27 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: 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 = 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 : 970977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970977 -1313.8485 -1313.8485 657.82476 -223.11115 -28.738332 2225.3238 -1313.8485 0 971000 -1313.8508 -1313.8508 -2.2771566 0.58144526 135.84707 -143.25999 -1313.8508 0 971100 -1313.8511 -1313.8511 5.7784441 -7.1170337 10.302867 14.149499 -1313.8511 0 971200 -1313.8511 -1313.8511 -18.891953 -19.523363 -25.660017 -11.492479 -1313.8511 0 971300 -1313.8511 -1313.8511 0.22321454 -1.9117508 2.9415235 -0.36012905 -1313.8511 0 971400 -1313.8511 -1313.8511 -0.0024874976 0.0019091614 0.0031231167 -0.012494771 -1313.8511 0 971500 -1313.8511 -1313.8511 0.00031962293 -5.5413367e-05 0.00045021454 0.00056406763 -1313.8511 0 971538 -1313.8511 -1313.8511 -3.3914137e-06 9.5548738e-07 -3.9687912e-06 -7.1609372e-06 -1313.8511 0 Loop time of 0.998853 on 1 procs for 561 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 = -1313.84853193 -1313.85111158 -1313.85111158 Force two-norm initial, final = 2.36137 1.68723e-08 Force max component initial, final = 2.26473 7.28775e-09 Final line search alpha, max atom move = 1 7.28775e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73784 | 0.73784 | 0.73784 | 0.0 | 73.87 Neigh | 0.12671 | 0.12671 | 0.12671 | 0.0 | 12.69 Comm | 0.038178 | 0.038178 | 0.038178 | 0.0 | 3.82 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.07 Other | | 0.09533 | | | 9.54 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: 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 = 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 : 971538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971538 -1313.8167 -1313.8167 212.1334 15.92047 -20.07813 640.55787 -1313.8167 0 971600 -1313.8169 -1313.8169 -11.829477 -7.6953774 -34.768493 6.9754398 -1313.8169 0 971700 -1313.8169 -1313.8169 3.4315102 1.9116045 5.6106172 2.7723089 -1313.8169 0 971800 -1313.8169 -1313.8169 0.14028072 0.3791793 1.1580584 -1.1163956 -1313.8169 0 971900 -1313.8169 -1313.8169 0.019030465 -0.17444791 0.4620124 -0.23047309 -1313.8169 0 972000 -1313.8169 -1313.8169 -0.090766875 -0.050996092 -0.070956135 -0.1503484 -1313.8169 0 972100 -1313.8169 -1313.8169 -0.076851032 -0.12619668 -0.044609274 -0.059747144 -1313.8169 0 972200 -1313.8169 -1313.8169 -0.029347804 -0.0057258238 -0.045334516 -0.036983072 -1313.8169 0 972300 -1313.8169 -1313.8169 -0.0085855111 0.008687626 -0.022271839 -0.01217232 -1313.8169 0 972400 -1313.8169 -1313.8169 -3.3794395e-07 1.9540208e-06 -2.4112768e-06 -5.5657587e-07 -1313.8169 0 972432 -1313.8169 -1313.8169 1.0523381e-06 -9.3131689e-07 2.2372611e-06 1.8510702e-06 -1313.8169 0 Loop time of 1.41084 on 1 procs for 894 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 = -1313.81669237 -1313.81689864 -1313.81689864 Force two-norm initial, final = 0.675124 3.13823e-09 Force max component initial, final = 0.651962 2.27716e-09 Final line search alpha, max atom move = 1 2.27716e-09 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1145 | 1.1145 | 1.1145 | 0.0 | 78.99 Neigh | 0.10913 | 0.10913 | 0.10913 | 0.0 | 7.73 Comm | 0.051313 | 0.051313 | 0.051313 | 0.0 | 3.64 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.07 Other | | 0.1347 | | | 9.55 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: 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 = 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 : 972432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972432 -1313.8714 -1313.8714 -301.83336 85.140553 -4.8520963 -985.78854 -1313.8714 0 972500 -1313.8719 -1313.8719 15.892413 38.911632 -75.85535 84.620958 -1313.8719 0 972600 -1313.8719 -1313.8719 3.7195431 -1.1381063 7.3727264 4.9240092 -1313.8719 0 972700 -1313.8719 -1313.8719 -0.020767808 0.62123443 -0.49339337 -0.19014449 -1313.8719 0 972800 -1313.8719 -1313.8719 0.041263929 -0.13627815 -0.002037429 0.26210736 -1313.8719 0 972900 -1313.8719 -1313.8719 0.0048035492 -0.00069923922 0.0038884266 0.01122146 -1313.8719 0 973000 -1313.8719 -1313.8719 1.8319474e-05 5.0377551e-05 0.00017064626 -0.00016606539 -1313.8719 0 973100 -1313.8719 -1313.8719 2.4717779e-06 2.3026182e-06 2.8682865e-06 2.2444289e-06 -1313.8719 0 973200 -1313.8719 -1313.8719 1.4673709e-07 1.4541893e-07 1.6263566e-07 1.3215667e-07 -1313.8719 0 973300 -1313.8719 -1313.8719 2.210103e-09 -5.4836136e-09 2.1814031e-08 -9.7001086e-09 -1313.8719 0 973310 -1313.8719 -1313.8719 4.0031854e-08 6.5414848e-08 4.0994648e-09 5.0581249e-08 -1313.8719 0 Loop time of 1.4441 on 1 procs for 878 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 = -1313.87139607 -1313.87190391 -1313.87190391 Force two-norm initial, final = 1.04297 9.23763e-11 Force max component initial, final = 1.00337 6.65783e-11 Final line search alpha, max atom move = 1 6.65783e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.131 | 1.131 | 1.131 | 0.0 | 78.32 Neigh | 0.11959 | 0.11959 | 0.11959 | 0.0 | 8.28 Comm | 0.052831 | 0.052831 | 0.052831 | 0.0 | 3.66 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.07 Other | | 0.1395 | | | 9.66 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: 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 = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973310 -1314.0135 -1314.0135 -784.99904 219.96998 -46.019864 -2528.9472 -1314.0135 0 973400 -1314.0169 -1314.0169 11.206821 -12.603815 -11.165066 57.389345 -1314.0169 0 973500 -1314.017 -1314.017 12.551906 14.172709 9.2795902 14.203418 -1314.017 0 973600 -1314.017 -1314.017 0.54999325 0.47475477 0.62967321 0.54555175 -1314.017 0 973700 -1314.017 -1314.017 -0.22339562 -0.4209518 -0.024336971 -0.22489808 -1314.017 0 973800 -1314.017 -1314.017 -0.02673831 -0.037353552 -0.021212929 -0.021648449 -1314.017 0 973877 -1314.017 -1314.017 1.7880344e-05 6.8179793e-06 9.8687194e-06 3.6954335e-05 -1314.017 0 Loop time of 1.08998 on 1 procs for 567 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 = -1314.01349444 -1314.01696297 -1314.01696297 Force two-norm initial, final = 2.67847 1.63141e-07 Force max component initial, final = 2.57393 3.99546e-08 Final line search alpha, max atom move = 1 3.99546e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72595 | 0.72595 | 0.72595 | 0.0 | 66.60 Neigh | 0.2242 | 0.2242 | 0.2242 | 0.0 | 20.57 Comm | 0.042051 | 0.042051 | 0.042051 | 0.0 | 3.86 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.06 Other | | 0.09698 | | | 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: 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 = 214 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 : 973877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973877 -1314.2463 -1314.2463 -1233.9564 349.07743 6.8837362 -4057.8303 -1314.2463 0 973900 -1314.2546 -1314.2546 -112.52287 -131.8579 -209.84694 4.1362271 -1314.2546 0 974000 -1314.2554 -1314.2554 -14.13706 -15.675983 -22.58915 -4.1460477 -1314.2554 0 974100 -1314.2554 -1314.2554 -1.5596864 -0.097847195 -1.0724226 -3.5087894 -1314.2554 0 974200 -1314.2554 -1314.2554 0.45262499 -0.71414603 -1.7242835 3.7963045 -1314.2554 0 974300 -1314.2554 -1314.2554 -0.41380604 1.0919217 -0.67596809 -1.6573717 -1314.2554 0 974400 -1314.2554 -1314.2554 0.13208712 0.12437124 0.024243526 0.2476466 -1314.2554 0 974500 -1314.2554 -1314.2554 -0.0093576707 -0.028139256 0.012283215 -0.012216972 -1314.2554 0 974600 -1314.2554 -1314.2554 4.495563e-05 0.00015572958 -7.4349163e-05 5.3486472e-05 -1314.2554 0 974700 -1314.2554 -1314.2554 2.6541605e-07 9.3336435e-07 9.5819736e-07 -1.0953136e-06 -1314.2554 0 974800 -1314.2554 -1314.2554 -6.2002933e-09 4.9082666e-09 -2.233234e-07 1.9981425e-07 -1314.2554 0 974869 -1314.2554 -1314.2554 -1.5065175e-08 -4.7868764e-08 5.0390449e-09 -2.3658066e-09 -1314.2554 0 Loop time of 1.65745 on 1 procs for 992 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.24632299 -1314.2553974 -1314.2553974 Force two-norm initial, final = 4.29648 6.0661e-11 Force max component initial, final = 4.12954 4.87053e-11 Final line search alpha, max atom move = 1 4.87053e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2789 | 1.2789 | 1.2789 | 0.0 | 77.16 Neigh | 0.16321 | 0.16321 | 0.16321 | 0.0 | 9.85 Comm | 0.061168 | 0.061168 | 0.061168 | 0.0 | 3.69 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.07 Other | | 0.1528 | | | 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: 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 = 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 : 974869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974869 -1314.5729 -1314.5729 -1775.964 412.98363 -94.542228 -5646.3334 -1314.5729 0 974900 -1314.5892 -1314.5892 159.3391 178.92121 264.98679 34.109304 -1314.5892 0 975000 -1314.5904 -1314.5904 3.5523825 24.45653 -9.6609434 -4.1384388 -1314.5904 0 975100 -1314.5905 -1314.5905 -21.352014 -16.915506 -12.569051 -34.571487 -1314.5905 0 975200 -1314.5905 -1314.5905 -0.22528189 -1.5986624 -0.66851771 1.5913345 -1314.5905 0 975300 -1314.5905 -1314.5905 1.5170641 1.5653103 0.94730268 2.0385794 -1314.5905 0 975400 -1314.5905 -1314.5905 -0.33380175 -0.27430179 -0.47113497 -0.25596848 -1314.5905 0 975500 -1314.5905 -1314.5905 -0.024348597 0.45336188 -0.43725801 -0.089149661 -1314.5905 0 975600 -1314.5905 -1314.5905 0.28570725 0.58620787 0.92728678 -0.6563729 -1314.5905 0 975700 -1314.5905 -1314.5905 0.040291824 0.045727698 0.062770216 0.012377556 -1314.5905 0 975719 -1314.5905 -1314.5905 -0.0079604709 0.026464774 -0.031981521 -0.018364667 -1314.5905 0 Loop time of 1.55048 on 1 procs for 850 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 = -1314.57285891 -1314.59049088 -1314.59049088 Force two-norm initial, final = 5.96918 5.57411e-05 Force max component initial, final = 5.74508 3.25334e-05 Final line search alpha, max atom move = 1 3.25334e-05 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1501 | 1.1501 | 1.1501 | 0.0 | 74.18 Neigh | 0.20263 | 0.20263 | 0.20263 | 0.0 | 13.07 Comm | 0.05625 | 0.05625 | 0.05625 | 0.0 | 3.63 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.06 Other | | 0.1403 | | | 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: 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 = 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 : 975719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975719 -1314.9979 -1314.9979 -2215.9647 525.2037 -49.109389 -7123.9885 -1314.9979 0 975800 -1315.026 -1315.026 -165.30705 -536.47251 8.3811662 32.1702 -1315.026 0 975900 -1315.0267 -1315.0267 19.050676 23.713411 33.488903 -0.050284834 -1315.0267 0 976000 -1315.0267 -1315.0267 -4.447156 0.86180111 -0.10493925 -14.09833 -1315.0267 0 976100 -1315.0267 -1315.0267 2.4011362 -3.1561009 10.170329 0.18918045 -1315.0267 0 976200 -1315.0267 -1315.0267 0.012841887 -0.026089211 -0.014979925 0.079594799 -1315.0267 0 976300 -1315.0267 -1315.0267 0.13406024 0.014200939 0.34636926 0.041610514 -1315.0267 0 976400 -1315.0267 -1315.0267 0.0010131565 0.0023194534 -0.0020316574 0.0027516734 -1315.0267 0 976424 -1315.0267 -1315.0267 -0.00015115183 0.0014919587 0.00028974107 -0.0022351552 -1315.0267 0 Loop time of 1.23662 on 1 procs for 705 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.99792296 -1315.02671623 -1315.02671623 Force two-norm initial, final = 7.53391 1.07225e-05 Force max component initial, final = 7.2467 2.27365e-06 Final line search alpha, max atom move = 1 2.27365e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90455 | 0.90455 | 0.90455 | 0.0 | 73.15 Neigh | 0.1722 | 0.1722 | 0.1722 | 0.0 | 13.93 Comm | 0.045118 | 0.045118 | 0.045118 | 0.0 | 3.65 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.06 Other | | 0.1138 | | | 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: 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 = 160 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 : 976424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976424 -1315.5273 -1315.5273 -2702.847 528.75942 -17.277484 -8620.0229 -1315.5273 0 976500 -1315.5696 -1315.5696 201.70957 154.76289 216.57543 233.7904 -1315.5696 0 976600 -1315.5702 -1315.5702 -147.80702 -84.412552 -201.58971 -157.41879 -1315.5702 0 976700 -1315.5703 -1315.5703 0.6046308 -3.9904051 -0.4537033 6.2580008 -1315.5703 0 976800 -1315.5703 -1315.5703 2.5253359 2.4837008 0.2601995 4.8321075 -1315.5703 0 976900 -1315.5703 -1315.5703 0.075482625 -0.061165779 0.16237733 0.12523632 -1315.5703 0 977000 -1315.5703 -1315.5703 -0.50150213 -1.429127 1.4148853 -1.4902646 -1315.5703 0 977100 -1315.5703 -1315.5703 -0.00017992515 -0.001844898 0.0017287597 -0.0004236371 -1315.5703 0 977146 -1315.5703 -1315.5703 -0.00024852315 -0.00024949718 -0.00025807496 -0.00023799731 -1315.5703 0 Loop time of 1.33321 on 1 procs for 722 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 = -1315.52726741 -1315.570287 -1315.570287 Force two-norm initial, final = 9.10992 7.24558e-07 Force max component initial, final = 8.76566 2.62343e-07 Final line search alpha, max atom move = 1 2.62343e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93843 | 0.93843 | 0.93843 | 0.0 | 70.39 Neigh | 0.2279 | 0.2279 | 0.2279 | 0.0 | 17.09 Comm | 0.051448 | 0.051448 | 0.051448 | 0.0 | 3.86 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.06 Other | | 0.1144 | | | 8.58 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 = 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 : 977146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977146 -1316.167 -1316.167 -3182.0089 518.48779 -5.7949443 -10058.72 -1316.167 0 977200 -1316.2241 -1316.2241 209.23036 -257.73753 -304.2948 1189.7234 -1316.2241 0 977300 -1316.2269 -1316.2269 139.26781 290.06269 -43.335405 171.07614 -1316.2269 0 977400 -1316.227 -1316.227 -9.9919943 -19.513186 -3.598977 -6.8638197 -1316.227 0 977500 -1316.227 -1316.227 -10.03077 -15.550219 -9.8939004 -4.6481901 -1316.227 0 977600 -1316.227 -1316.227 -6.6384779 -6.4143968 -8.4149843 -5.0860528 -1316.227 0 977700 -1316.227 -1316.227 -0.58494741 -0.89523087 -0.64304607 -0.21656528 -1316.227 0 977800 -1316.227 -1316.227 -0.38019032 -0.62571691 -0.12469435 -0.3901597 -1316.227 0 977900 -1316.227 -1316.227 -0.046757065 -0.043943115 0.068491365 -0.16481945 -1316.227 0 978000 -1316.227 -1316.227 -0.0016728313 -0.0034171662 -0.0074337378 0.00583241 -1316.227 0 978100 -1316.227 -1316.227 -0.0015410084 0.0013765338 -0.0036255466 -0.0023740124 -1316.227 0 978184 -1316.227 -1316.227 -0.00034902755 -0.0023401198 0.0018988323 -0.00060579511 -1316.227 0 Loop time of 1.88866 on 1 procs for 1038 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 = -1316.16698285 -1316.22700981 -1316.22700981 Force two-norm initial, final = 10.6289 3.44978e-06 Force max component initial, final = 10.2246 2.37749e-06 Final line search alpha, max atom move = 1 2.37749e-06 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3951 | 1.3951 | 1.3951 | 0.0 | 73.86 Neigh | 0.25495 | 0.25495 | 0.25495 | 0.0 | 13.50 Comm | 0.069253 | 0.069253 | 0.069253 | 0.0 | 3.67 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.07 Other | | 0.1679 | | | 8.89 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: 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 = 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 : 978184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978184 -1316.9218 -1316.9218 -3687.5344 384.96896 8.9615849 -11456.534 -1316.9218 0 978200 -1316.9883 -1316.9883 -977.93773 -2786.8734 420.27954 -567.2193 -1316.9883 0 978300 -1317.0011 -1317.0011 68.9036 32.040917 69.447093 105.22279 -1317.0011 0 978400 -1317.0014 -1317.0014 31.094786 26.553388 7.6579163 59.073053 -1317.0014 0 978500 -1317.0014 -1317.0014 -9.1478411 -14.10358 18.751169 -32.091112 -1317.0014 0 978600 -1317.0014 -1317.0014 -1.996162 -3.3250484 -0.53132353 -2.132114 -1317.0014 0 978700 -1317.0014 -1317.0014 -0.16957022 1.6138421 -0.76932675 -1.353226 -1317.0014 0 978800 -1317.0014 -1317.0014 0.25348575 -2.9159825 1.061864 2.6145757 -1317.0014 0 978900 -1317.0014 -1317.0014 -0.38572807 0.050640665 -1.1589012 -0.048923719 -1317.0014 0 979000 -1317.0014 -1317.0014 -0.20504985 -0.069960566 -0.48268003 -0.062508941 -1317.0014 0 979100 -1317.0014 -1317.0014 0.056906129 0.038002577 0.019518021 0.11319779 -1317.0014 0 979151 -1317.0014 -1317.0014 -0.0077653968 -0.0093403371 -0.0098714908 -0.0040843625 -1317.0014 0 Loop time of 1.9531 on 1 procs for 967 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.92179497 -1317.00144987 -1317.00144987 Force two-norm initial, final = 12.1011 3.03831e-05 Force max component initial, final = 11.6401 1.0025e-05 Final line search alpha, max atom move = 1 1.0025e-05 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3679 | 1.3679 | 1.3679 | 0.0 | 70.04 Neigh | 0.34236 | 0.34236 | 0.34236 | 0.0 | 17.53 Comm | 0.071039 | 0.071039 | 0.071039 | 0.0 | 3.64 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.06 Other | | 0.1704 | | | 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: 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 = 279 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 : 979151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979151 -1317.7936 -1317.7936 -4192.6131 171.84884 72.965258 -12822.654 -1317.7936 0 979200 -1317.8889 -1317.8889 246.68773 -502.58462 368.51474 874.13308 -1317.8889 0 979300 -1317.8944 -1317.8944 -105.87995 -25.00049 -164.21966 -128.4197 -1317.8944 0 979400 -1317.8946 -1317.8946 5.6749272 10.558014 3.9212075 2.5455603 -1317.8946 0 979500 -1317.8946 -1317.8946 9.1415823 18.819818 -5.5496953 14.154624 -1317.8946 0 979600 -1317.8946 -1317.8946 -1.2848752 1.3719578 -1.3308203 -3.895763 -1317.8946 0 979700 -1317.8946 -1317.8946 0.36582113 0.64178906 0.40490475 0.050769571 -1317.8946 0 979751 -1317.8946 -1317.8946 -0.00055723515 -0.0024459725 0.0035872526 -0.0028129855 -1317.8946 0 Loop time of 1.3163 on 1 procs for 600 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.79358036 -1317.89463979 -1317.89463979 Force two-norm initial, final = 13.5366 1.18929e-05 Force max component initial, final = 13.0213 3.64094e-06 Final line search alpha, max atom move = 1 3.64094e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90419 | 0.90419 | 0.90419 | 0.0 | 68.69 Neigh | 0.25295 | 0.25295 | 0.25295 | 0.0 | 19.22 Comm | 0.044938 | 0.044938 | 0.044938 | 0.0 | 3.41 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.05 Other | | 0.1134 | | | 8.62 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: 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 = 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 : 979751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979751 -1318.7769 -1318.7769 -4559.4117 -117.51979 185.33946 -13746.055 -1318.7769 0 979800 -1318.8912 -1318.8912 187.74189 405.50369 288.04263 -130.32067 -1318.8912 0 979900 -1318.8971 -1318.8971 47.68695 14.142436 37.407388 91.511027 -1318.8971 0 980000 -1318.8973 -1318.8973 -17.583999 -33.723556 -19.775471 0.74702925 -1318.8973 0 980100 -1318.8974 -1318.8974 -0.2684987 -0.47078068 0.50097314 -0.83568857 -1318.8974 0 980200 -1318.8974 -1318.8974 0.027432164 0.0075888943 -0.50597165 0.58067925 -1318.8974 0 980300 -1318.8974 -1318.8974 -0.00031904304 0.0012193386 -0.0012278138 -0.00094865397 -1318.8974 0 980400 -1318.8974 -1318.8974 -5.5053819e-05 -6.5889958e-05 -5.3694251e-05 -4.5577248e-05 -1318.8974 0 980500 -1318.8974 -1318.8974 3.2601322e-07 5.3019108e-07 5.3968526e-07 -9.1836686e-08 -1318.8974 0 980531 -1318.8974 -1318.8974 7.1778369e-08 -3.9853436e-08 -1.5685984e-07 4.1204838e-07 -1318.8974 0 Loop time of 1.674 on 1 procs for 780 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.77691838 -1318.89735113 -1318.89735113 Force two-norm initial, final = 14.5285 4.95055e-10 Force max component initial, final = 13.9509 4.18206e-10 Final line search alpha, max atom move = 1 4.18206e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2325 | 1.2325 | 1.2325 | 0.0 | 73.63 Neigh | 0.23315 | 0.23315 | 0.23315 | 0.0 | 13.93 Comm | 0.053242 | 0.053242 | 0.053242 | 0.0 | 3.18 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.05 Other | | 0.154 | | | 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: 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 = 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 : 980531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980531 -1319.8491 -1319.8491 -4849.5157 -562.78584 374.56809 -14360.329 -1319.8491 0 980600 -1319.9808 -1319.9808 308.60892 601.06382 257.94173 66.821198 -1319.9808 0 980700 -1319.9837 -1319.9837 -108.35454 48.776367 -72.269721 -301.57027 -1319.9837 0 980800 -1319.9837 -1319.9837 -4.6913529 -7.6490119 -6.0522331 -0.37281364 -1319.9837 0 980900 -1319.9837 -1319.9837 -16.695185 -42.038723 -14.760274 6.7134425 -1319.9837 0 981000 -1319.9837 -1319.9837 0.69159638 1.3404833 0.23312872 0.50117714 -1319.9837 0 981100 -1319.9837 -1319.9837 -1.563632 -0.67548555 -4.1598539 0.14444335 -1319.9837 0 981200 -1319.9837 -1319.9837 -0.014345718 -0.058698561 -0.69748169 0.71314309 -1319.9837 0 981300 -1319.9837 -1319.9837 0.048470894 0.41871154 -0.85231763 0.57901877 -1319.9837 0 981400 -1319.9837 -1319.9837 -0.013115747 -0.040884562 -0.021551163 0.023088485 -1319.9837 0 981500 -1319.9837 -1319.9837 -4.03432e-05 0.0003686592 -0.0003474518 -0.000142237 -1319.9837 0 981600 -1319.9837 -1319.9837 -2.2234527e-07 1.7872585e-06 -8.0676481e-07 -1.6475295e-06 -1319.9837 0 981681 -1319.9837 -1319.9837 6.3820441e-08 9.0195759e-08 6.4637595e-08 3.6627968e-08 -1319.9837 0 Loop time of 2.39147 on 1 procs for 1150 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 = -1319.84905319 -1319.98373092 -1319.98373092 Force two-norm initial, final = 15.2021 1.70785e-10 Force max component initial, final = 14.5653 9.14138e-11 Final line search alpha, max atom move = 1 9.14138e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7697 | 1.7697 | 1.7697 | 0.0 | 74.00 Neigh | 0.30286 | 0.30286 | 0.30286 | 0.0 | 12.66 Comm | 0.088029 | 0.088029 | 0.088029 | 0.0 | 3.68 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0014372 | 0.0014372 | 0.0014372 | 0.0 | 0.06 Other | | 0.2291 | | | 9.58 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: 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 = 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 : 981681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981681 -1320.9641 -1320.9641 -4969.9332 -1160.9472 606.53669 -14355.389 -1320.9641 0 981700 -1321.0841 -1321.0841 -1769.4839 -4872.8369 976.01477 -1411.6296 -1321.0841 0 981800 -1321.1007 -1321.1007 -44.034268 -49.182055 -89.271198 6.3504497 -1321.1007 0 981900 -1321.1009 -1321.1009 -8.1052695 -13.681013 6.8228955 -17.457691 -1321.1009 0 982000 -1321.1009 -1321.1009 -3.5961577 -6.480269 -1.946795 -2.361409 -1321.1009 0 982100 -1321.1009 -1321.1009 0.89872103 0.93974556 0.66325134 1.0931662 -1321.1009 0 982200 -1321.1009 -1321.1009 1.0007637 2.9444996 -0.83979356 0.89758497 -1321.1009 0 982300 -1321.1009 -1321.1009 -0.41228522 0.087022361 -0.9669302 -0.35694781 -1321.1009 0 982400 -1321.1009 -1321.1009 -0.47112058 -0.088985579 -2.0790181 0.75464189 -1321.1009 0 982500 -1321.1009 -1321.1009 0.056302249 -0.009719057 0.44164417 -0.26301836 -1321.1009 0 982600 -1321.1009 -1321.1009 0.014266552 -0.071247383 -0.01364406 0.1276911 -1321.1009 0 982622 -1321.1009 -1321.1009 0.034026485 -0.088648673 0.064090095 0.12663803 -1321.1009 0 Loop time of 1.91502 on 1 procs for 941 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 = -1320.96407276 -1321.10087813 -1321.10087813 Force two-norm initial, final = 15.2484 0.000182715 Force max component initial, final = 14.551 0.000128376 Final line search alpha, max atom move = 1 0.000128376 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4319 | 1.4319 | 1.4319 | 0.0 | 74.77 Neigh | 0.23948 | 0.23948 | 0.23948 | 0.0 | 12.51 Comm | 0.066253 | 0.066253 | 0.066253 | 0.0 | 3.46 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.06 Other | | 0.176 | | | 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: 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 = 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 : 982622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982622 -1322.039 -1322.039 -4657.9983 -1865.1752 1139.6829 -13248.503 -1322.039 0 982700 -1322.1569 -1322.1569 211.13434 331.08027 385.24196 -82.919211 -1322.1569 0 982800 -1322.1584 -1322.1584 -24.853614 -34.806825 -16.44247 -23.311547 -1322.1584 0 982900 -1322.1584 -1322.1584 -0.2706441 -15.278989 -6.0498064 20.516863 -1322.1584 0 983000 -1322.1584 -1322.1584 6.1135567 7.1803852 -10.126431 21.286716 -1322.1584 0 983100 -1322.1584 -1322.1584 0.67731792 0.61992597 0.56783547 0.84419232 -1322.1584 0 983154 -1322.1584 -1322.1584 0.073841893 -0.063230561 0.1026506 0.18210564 -1322.1584 0 Loop time of 1.08912 on 1 procs for 532 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 = -1322.0390215 -1322.15844436 -1322.15844436 Force two-norm initial, final = 14.209 0.000274911 Force max component initial, final = 13.4207 0.000184495 Final line search alpha, max atom move = 1 0.000184495 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74975 | 0.74975 | 0.74975 | 0.0 | 68.84 Neigh | 0.20976 | 0.20976 | 0.20976 | 0.0 | 19.26 Comm | 0.041651 | 0.041651 | 0.041651 | 0.0 | 3.82 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.06 Other | | 0.0872 | | | 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 = 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 : 983154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983154 -1322.9543 -1322.9543 -3994.3066 -2656.9504 1711.1371 -11037.106 -1322.9543 0 983200 -1323.0309 -1323.0309 -231.58143 217.8412 -401.99634 -510.58914 -1323.0309 0 983300 -1323.0352 -1323.0352 1.0077378 -15.695451 2.4196729 16.298992 -1323.0352 0 983400 -1323.0352 -1323.0352 -3.9525584 -4.5126338 -7.3284918 -0.01654972 -1323.0352 0 983500 -1323.0352 -1323.0352 -1.7516199 -7.5476953 -5.6065095 7.8993453 -1323.0352 0 983600 -1323.0352 -1323.0352 -0.10397256 0.22451954 0.074200321 -0.61063753 -1323.0352 0 983700 -1323.0352 -1323.0352 -0.024925148 0.18264732 -0.024660678 -0.23276208 -1323.0352 0 983800 -1323.0352 -1323.0352 0.029688884 0.019285885 0.041834048 0.027946718 -1323.0352 0 983900 -1323.0352 -1323.0352 3.1988104e-05 0.0001309043 -6.7069172e-05 3.2129187e-05 -1323.0352 0 983954 -1323.0352 -1323.0352 -2.610252e-08 2.2148285e-08 -6.4498697e-08 -3.5957148e-08 -1323.0352 0 Loop time of 1.83273 on 1 procs for 800 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.95427212 -1323.03520116 -1323.03520116 Force two-norm initial, final = 12.1209 4.37267e-10 Force max component initial, final = 11.1743 7.58937e-11 Final line search alpha, max atom move = 1 7.58937e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2861 | 1.2861 | 1.2861 | 0.0 | 70.17 Neigh | 0.29982 | 0.29982 | 0.29982 | 0.0 | 16.36 Comm | 0.073554 | 0.073554 | 0.073554 | 0.0 | 4.01 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.05 Other | | 0.1721 | | | 9.39 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: 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 = 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 : 983954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983954 -1323.576 -1323.576 -2783.1758 -3491.2757 2489.1817 -7347.4334 -1323.576 0 984000 -1323.61 -1323.61 -80.470287 -35.766006 -359.21956 153.57471 -1323.61 0 984100 -1323.6114 -1323.6114 -15.789617 -17.543864 -22.661897 -7.163091 -1323.6114 0 984200 -1323.6114 -1323.6114 0.091755131 -1.1123768 3.0834422 -1.6958 -1323.6114 0 984300 -1323.6114 -1323.6114 -0.099958414 -0.46930927 0.59509955 -0.42566552 -1323.6114 0 984400 -1323.6114 -1323.6114 -0.38217251 -0.1940153 -0.091479934 -0.86102228 -1323.6114 0 984500 -1323.6114 -1323.6114 0.22433081 -0.25796409 0.83552606 0.095430453 -1323.6114 0 984600 -1323.6114 -1323.6114 0.046372235 -0.076515408 0.12873726 0.086894857 -1323.6114 0 984700 -1323.6114 -1323.6114 0.0001884374 -0.0011282159 0.0011624283 0.00053109983 -1323.6114 0 984800 -1323.6114 -1323.6114 4.4739363e-05 3.5375563e-05 5.4396701e-05 4.4445827e-05 -1323.6114 0 984900 -1323.6114 -1323.6114 1.9880511e-07 -2.7105124e-08 1.6934164e-07 4.5417882e-07 -1323.6114 0 984924 -1323.6114 -1323.6114 -2.367027e-07 1.1578771e-06 -2.2650006e-07 -1.6414851e-06 -1323.6114 0 Loop time of 2.52574 on 1 procs for 970 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 = -1323.57599484 -1323.61142575 -1323.61142575 Force two-norm initial, final = 8.9122 2.05063e-09 Force max component initial, final = 7.43553 1.6613e-09 Final line search alpha, max atom move = 1 1.6613e-09 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8675 | 1.8675 | 1.8675 | 0.0 | 73.94 Neigh | 0.32944 | 0.32944 | 0.32944 | 0.0 | 13.04 Comm | 0.088934 | 0.088934 | 0.088934 | 0.0 | 3.52 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.05 Other | | 0.2384 | | | 9.44 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: 60082 ave 60082 max 60082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60082 Ave neighs/atom = 517.948 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 : 984924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984924 -1323.8197 -1323.8197 -1012.4591 -3589.1502 3256.5407 -2704.7678 -1323.8197 0 985000 -1323.8252 -1323.8252 16.611548 40.230421 -0.74510027 10.349324 -1323.8252 0 985100 -1323.8253 -1323.8253 -1.1052481 8.2673394 -2.4591018 -9.1239818 -1323.8253 0 985200 -1323.8253 -1323.8253 0.57832973 0.21984927 1.0187808 0.49635909 -1323.8253 0 985300 -1323.8253 -1323.8253 -0.27787458 -3.4180044 1.1397916 1.4445892 -1323.8253 0 985400 -1323.8253 -1323.8253 0.22508054 -0.11441102 0.47833292 0.31131971 -1323.8253 0 985447 -1323.8253 -1323.8253 -0.081897413 -0.080667082 -0.15750332 -0.007521838 -1323.8253 0 Loop time of 0.995204 on 1 procs for 523 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.81973578 -1323.8253068 -1323.8253068 Force two-norm initial, final = 5.68225 0.000211508 Force max component initial, final = 3.63115 0.000159288 Final line search alpha, max atom move = 1 0.000159288 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76267 | 0.76267 | 0.76267 | 0.0 | 76.63 Neigh | 0.10568 | 0.10568 | 0.10568 | 0.0 | 10.62 Comm | 0.035931 | 0.035931 | 0.035931 | 0.0 | 3.61 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.07 Other | | 0.09015 | | | 9.06 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: 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 = 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 : 985447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985447 -1323.7086 -1323.7086 562.19309 -3557.5474 3722.4165 1521.7102 -1323.7086 0 985500 -1323.7109 -1323.7109 29.335151 27.568321 63.001301 -2.5641696 -1323.7109 0 985600 -1323.711 -1323.711 -0.83608964 0.65744929 0.92591715 -4.0916354 -1323.711 0 985700 -1323.711 -1323.711 10.354599 16.617076 1.7214583 12.725263 -1323.711 0 985800 -1323.711 -1323.711 -0.029629806 0.21558727 -1.0933538 0.78887709 -1323.711 0 985900 -1323.711 -1323.711 0.023368934 0.13739282 0.082584193 -0.14987021 -1323.711 0 986000 -1323.711 -1323.711 0.0056311603 0.006668409 -0.0042984201 0.014523492 -1323.711 0 986064 -1323.711 -1323.711 -7.9035058e-05 -0.00049211646 0.00093347719 -0.0006784659 -1323.711 0 Loop time of 1.04527 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 = -1323.70860295 -1323.71099448 -1323.71099448 Force two-norm initial, final = 5.45372 1.27875e-06 Force max component initial, final = 3.7656 9.44116e-07 Final line search alpha, max atom move = 1 9.44116e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79214 | 0.79214 | 0.79214 | 0.0 | 75.78 Neigh | 0.11453 | 0.11453 | 0.11453 | 0.0 | 10.96 Comm | 0.039711 | 0.039711 | 0.039711 | 0.0 | 3.80 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.07 Other | | 0.09804 | | | 9.38 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: 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 = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986064 -1323.3596 -1323.3596 1718.9083 -3208.8059 3813.9621 4551.5688 -1323.3596 0 986100 -1323.3719 -1323.3719 -1174.9184 -1517.6059 -846.22704 -1160.9224 -1323.3719 0 986200 -1323.3728 -1323.3728 0.95107352 5.9023862 34.423061 -37.472227 -1323.3728 0 986300 -1323.3728 -1323.3728 -1.8882214 -1.9065907 -1.5486585 -2.2094149 -1323.3728 0 986400 -1323.3728 -1323.3728 -8.8542707 -31.436386 3.043809 1.8297652 -1323.3728 0 986500 -1323.3728 -1323.3728 -0.24546015 -0.043181619 -0.46188707 -0.23131177 -1323.3728 0 986600 -1323.3728 -1323.3728 -0.10620724 -0.21571992 -0.35566502 0.25276323 -1323.3728 0 986646 -1323.3728 -1323.3728 -0.032653081 -0.01084928 -0.073859769 -0.013250193 -1323.3728 0 Loop time of 1.20095 on 1 procs for 582 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 = -1323.35963438 -1323.37277275 -1323.37277275 Force two-norm initial, final = 6.98473 8.90976e-05 Force max component initial, final = 4.60462 7.47173e-05 Final line search alpha, max atom move = 1 7.47173e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80783 | 0.80783 | 0.80783 | 0.0 | 67.27 Neigh | 0.23948 | 0.23948 | 0.23948 | 0.0 | 19.94 Comm | 0.049327 | 0.049327 | 0.049327 | 0.0 | 4.11 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.06 Other | | 0.1034 | | | 8.61 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 = 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 : 986646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986646 -1322.9076 -1322.9076 2411.6426 -2599.6505 3624.4217 6210.1566 -1322.9076 0 986700 -1322.929 -1322.929 22.277695 -21.210141 -92.27962 180.32285 -1322.929 0 986800 -1322.9298 -1322.9298 -55.488441 -97.471462 -1.8518813 -67.141979 -1322.9298 0 986900 -1322.9298 -1322.9298 -1.3972473 10.827313 -14.347265 -0.67179007 -1322.9298 0 987000 -1322.9298 -1322.9298 -5.4398366 -9.2950473 7.7104952 -14.734958 -1322.9298 0 987100 -1322.9298 -1322.9298 0.22043664 -0.18415853 0.29793056 0.54753789 -1322.9298 0 987196 -1322.9298 -1322.9298 0.10810124 -0.13643633 0.15027586 0.31046421 -1322.9298 0 Loop time of 1.86036 on 1 procs for 550 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.90757534 -1322.92984794 -1322.92984794 Force two-norm initial, final = 7.97971 0.000445681 Force max component initial, final = 6.28354 0.000314117 Final line search alpha, max atom move = 1 0.000314117 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3198 | 1.3198 | 1.3198 | 0.0 | 70.94 Neigh | 0.31831 | 0.31831 | 0.31831 | 0.0 | 17.11 Comm | 0.068397 | 0.068397 | 0.068397 | 0.0 | 3.68 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.04 Other | | 0.1531 | | | 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 987196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987196 -1322.452 -1322.452 2508.8462 -2154.2606 3126.4675 6554.3317 -1322.452 0 987200 -1322.4579 -1322.4579 -5090.1802 -8676.7614 -7037.6413 443.86224 -1322.4579 0 987300 -1322.4755 -1322.4755 -93.948256 -43.612838 -90.619334 -147.6126 -1322.4755 0 987400 -1322.4757 -1322.4757 -103.96476 -53.20632 -193.67791 -65.010055 -1322.4757 0 987500 -1322.4757 -1322.4757 1.316276 2.8552896 -1.5938483 2.6873865 -1322.4757 0 987600 -1322.4757 -1322.4757 -0.067510066 0.2291607 -0.67399678 0.24230589 -1322.4757 0 987700 -1322.4757 -1322.4757 1.6969648 2.5683485 0.25499913 2.2675467 -1322.4757 0 987800 -1322.4757 -1322.4757 2.2874738 0.21337451 2.3261987 4.3228482 -1322.4757 0 987849 -1322.4757 -1322.4757 -0.062136967 -0.047219015 -0.098437776 -0.040754109 -1322.4757 0 Loop time of 1.1758 on 1 procs for 653 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 = -1322.45196116 -1322.47566233 -1322.47566233 Force two-norm initial, final = 7.92684 0.000180217 Force max component initial, final = 6.63328 9.9638e-05 Final line search alpha, max atom move = 1 9.9638e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83616 | 0.83616 | 0.83616 | 0.0 | 71.11 Neigh | 0.17713 | 0.17713 | 0.17713 | 0.0 | 15.06 Comm | 0.06221 | 0.06221 | 0.06221 | 0.0 | 5.29 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.06 Other | | 0.09941 | | | 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: 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 = 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 : 987849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987849 -1322.0524 -1322.0524 2121.4377 -1709.6364 2437.1207 5636.8288 -1322.0524 0 987900 -1322.0696 -1322.0696 -209.85822 25.650528 -278.80827 -376.41693 -1322.0696 0 988000 -1322.0707 -1322.0707 -7.8024271 -6.8794016 -6.3661945 -10.161685 -1322.0707 0 988100 -1322.0707 -1322.0707 -0.24362996 1.9014559 0.071945809 -2.7042916 -1322.0707 0 988200 -1322.0707 -1322.0707 0.4924091 0.84268614 -0.025451611 0.65999277 -1322.0707 0 988300 -1322.0707 -1322.0707 -0.10904292 -0.070550809 -0.17336061 -0.08321734 -1322.0707 0 988400 -1322.0707 -1322.0707 0.0020961618 -0.0082966832 -0.070501509 0.085086677 -1322.0707 0 988500 -1322.0707 -1322.0707 0.074840169 0.043570809 -0.037779521 0.21872922 -1322.0707 0 988581 -1322.0707 -1322.0707 0.001205136 -0.014928913 0.014438407 0.0041059144 -1322.0707 0 Loop time of 1.7333 on 1 procs for 732 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.05235304 -1322.07069472 -1322.07069472 Force two-norm initial, final = 6.69646 5.59671e-05 Force max component initial, final = 5.7061 1.5117e-05 Final line search alpha, max atom move = 1 1.5117e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2501 | 1.2501 | 1.2501 | 0.0 | 72.12 Neigh | 0.25784 | 0.25784 | 0.25784 | 0.0 | 14.88 Comm | 0.085567 | 0.085567 | 0.085567 | 0.0 | 4.94 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0092039 | 0.0092039 | 0.0092039 | 0.0 | 0.53 Other | | 0.1304 | | | 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: 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 = 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 : 988581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988581 -1321.7385 -1321.7385 1677.6131 -1224.656 1796.561 4460.9342 -1321.7385 0 988600 -1321.7487 -1321.7487 -163.17756 -112.69566 -207.28759 -169.54942 -1321.7487 0 988700 -1321.7499 -1321.7499 -84.971523 -99.962215 -183.09451 28.142152 -1321.7499 0 988800 -1321.75 -1321.75 -0.98628807 -0.37888414 -1.7082883 -0.8716918 -1321.75 0 988900 -1321.75 -1321.75 0.29425984 1.5906387 -0.40172764 -0.30613153 -1321.75 0 989000 -1321.75 -1321.75 -0.012544763 0.0079607181 -0.015682999 -0.029912007 -1321.75 0 989100 -1321.75 -1321.75 -0.0037722297 -0.0049792479 -0.0064530794 0.00011563801 -1321.75 0 989200 -1321.75 -1321.75 -0.0011269131 -0.0013210136 -0.00091420061 -0.001145525 -1321.75 0 989300 -1321.75 -1321.75 -0.00019675888 -4.0978293e-05 -0.0004497843 -9.9514054e-05 -1321.75 0 989361 -1321.75 -1321.75 -4.3461204e-08 -4.7511857e-08 -4.7044831e-08 -3.5826925e-08 -1321.75 0 Loop time of 2.07165 on 1 procs for 780 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.73846524 -1321.74997685 -1321.74997685 Force two-norm initial, final = 5.21809 1.02254e-10 Force max component initial, final = 4.51669 4.81169e-11 Final line search alpha, max atom move = 1 4.81169e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5638 | 1.5638 | 1.5638 | 0.0 | 75.49 Neigh | 0.26907 | 0.26907 | 0.26907 | 0.0 | 12.99 Comm | 0.096071 | 0.096071 | 0.096071 | 0.0 | 4.64 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.04 Other | | 0.1416 | | | 6.84 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: 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 = 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 : 989361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989361 -1321.5291 -1321.5291 1178.7314 -734.57286 1206.2969 3064.4702 -1321.5291 0 989400 -1321.5341 -1321.5341 126.51349 204.94041 -73.27174 247.87181 -1321.5341 0 989500 -1321.5344 -1321.5344 -3.0877184 4.2830416 22.291093 -35.83729 -1321.5344 0 989600 -1321.5344 -1321.5344 8.7418146 11.651578 -0.93315576 15.507021 -1321.5344 0 989700 -1321.5344 -1321.5344 -1.1361074 -1.1244122 -0.70497647 -1.5789335 -1321.5344 0 989800 -1321.5344 -1321.5344 0.2554682 -0.36280329 0.30725019 0.82195769 -1321.5344 0 989830 -1321.5344 -1321.5344 -0.25787295 -0.2156389 -0.45444734 -0.10353259 -1321.5344 0 Loop time of 1.77401 on 1 procs for 469 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 = -1321.52909003 -1321.53440921 -1321.53440921 Force two-norm initial, final = 3.54536 0.000610592 Force max component initial, final = 3.1033 0.000460251 Final line search alpha, max atom move = 1 0.000460251 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2608 | 1.2608 | 1.2608 | 0.0 | 71.07 Neigh | 0.26097 | 0.26097 | 0.26097 | 0.0 | 14.71 Comm | 0.055198 | 0.055198 | 0.055198 | 0.0 | 3.11 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.03 Other | | 0.1964 | | | 11.07 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: 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 = 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 : 989830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989830 -1321.4323 -1321.4323 506.77255 -394.3834 519.75464 1394.9464 -1321.4323 0 989900 -1321.4334 -1321.4334 -10.635654 23.996806 -4.2663224 -51.637445 -1321.4334 0 990000 -1321.4335 -1321.4335 -6.1952174 -4.9841454 -5.7573693 -7.8441374 -1321.4335 0 990100 -1321.4335 -1321.4335 1.348235 5.7808342 4.9276442 -6.6637732 -1321.4335 0 990200 -1321.4335 -1321.4335 -0.36660069 0.053734547 -0.18087098 -0.97266565 -1321.4335 0 990300 -1321.4335 -1321.4335 -0.00081524889 0.0018272648 -0.0033765177 -0.00089649379 -1321.4335 0 990400 -1321.4335 -1321.4335 -5.0965156e-05 -5.5862008e-05 -2.3715949e-05 -7.3317512e-05 -1321.4335 0 990431 -1321.4335 -1321.4335 3.3802401e-06 1.8800122e-05 -8.9353819e-06 2.7598014e-07 -1321.4335 0 Loop time of 2.20844 on 1 procs for 601 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.43229545 -1321.43345882 -1321.43345882 Force two-norm initial, final = 1.62113 3.72463e-08 Force max component initial, final = 1.41279 1.90419e-08 Final line search alpha, max atom move = 1 1.90419e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6282 | 1.6282 | 1.6282 | 0.0 | 73.73 Neigh | 0.24545 | 0.24545 | 0.24545 | 0.0 | 11.11 Comm | 0.085621 | 0.085621 | 0.085621 | 0.0 | 3.88 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.04 Other | | 0.2482 | | | 11.24 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: 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 = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990431 -1321.4502 -1321.4502 -98.150166 11.124308 -85.405923 -220.16888 -1321.4502 0 990500 -1321.4502 -1321.4502 -8.7216629 -12.596805 -2.6217462 -10.946438 -1321.4502 0 990600 -1321.4502 -1321.4502 0.21941518 0.33711388 0.11629745 0.20483423 -1321.4502 0 990700 -1321.4502 -1321.4502 -0.0090190312 0.027733313 0.16500961 -0.21980002 -1321.4502 0 990800 -1321.4502 -1321.4502 0.0012126864 -0.0061781955 0.018635858 -0.0088196034 -1321.4502 0 990900 -1321.4502 -1321.4502 -0.00014606314 0.0012930299 -0.00010073721 -0.0016304821 -1321.4502 0 991000 -1321.4502 -1321.4502 -6.5945333e-08 2.1919308e-06 -3.5245695e-06 1.1348027e-06 -1321.4502 0 991100 -1321.4502 -1321.4502 -4.8630482e-08 2.0327389e-08 -6.1939255e-08 -1.0427958e-07 -1321.4502 0 991137 -1321.4502 -1321.4502 -5.057697e-08 -3.3098479e-08 -6.5027179e-08 -5.3605252e-08 -1321.4502 0 Loop time of 2.3497 on 1 procs for 706 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.45021466 -1321.45024007 -1321.45024007 Force two-norm initial, final = 0.247426 1.09163e-10 Force max component initial, final = 0.222997 6.58618e-11 Final line search alpha, max atom move = 1 6.58618e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.95 | 1.95 | 1.95 | 0.0 | 82.99 Neigh | 0.072188 | 0.072188 | 0.072188 | 0.0 | 3.07 Comm | 0.10518 | 0.10518 | 0.10518 | 0.0 | 4.48 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.04 Other | | 0.2213 | | | 9.42 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: 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 = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991137 -1321.5822 -1321.5822 -696.80448 409.70212 -678.70501 -1821.4105 -1321.5822 0 991200 -1321.5841 -1321.5841 -33.94756 -11.143063 -67.368102 -23.331513 -1321.5841 0 991300 -1321.5842 -1321.5842 5.1233882 -11.602008 26.690014 0.2821591 -1321.5842 0 991400 -1321.5842 -1321.5842 -0.97191792 -2.3360699 -0.48047787 -0.099206033 -1321.5842 0 991500 -1321.5842 -1321.5842 -0.73491013 -0.90162466 -1.05504 -0.24806578 -1321.5842 0 991600 -1321.5842 -1321.5842 0.11972463 0.05313437 -0.22677236 0.53281188 -1321.5842 0 991700 -1321.5842 -1321.5842 0.015040432 -0.019316664 0.054757537 0.0096804223 -1321.5842 0 991800 -1321.5842 -1321.5842 0.0030947855 -0.0044602349 0.0018873938 0.011857198 -1321.5842 0 991900 -1321.5842 -1321.5842 4.8170884e-05 -0.001246653 -0.0011377252 0.0025288909 -1321.5842 0 992000 -1321.5842 -1321.5842 6.5970216e-07 1.221165e-07 1.6693385e-07 1.6900561e-06 -1321.5842 0 992017 -1321.5842 -1321.5842 8.2241132e-08 1.0893686e-06 5.9085761e-07 -1.4335028e-06 -1321.5842 0 Loop time of 2.92673 on 1 procs for 880 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.58224547 -1321.58417066 -1321.58417066 Force two-norm initial, final = 2.08651 1.93884e-09 Force max component initial, final = 1.84479 1.45191e-09 Final line search alpha, max atom move = 1 1.45191e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3054 | 2.3054 | 2.3054 | 0.0 | 78.77 Neigh | 0.23107 | 0.23107 | 0.23107 | 0.0 | 7.90 Comm | 0.13233 | 0.13233 | 0.13233 | 0.0 | 4.52 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.04 Other | | 0.2566 | | | 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: 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 = 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 : 992017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992017 -1321.8245 -1321.8245 -1202.3501 914.14985 -1256.9536 -3264.2464 -1321.8245 0 992100 -1321.8309 -1321.8309 31.580308 -54.373324 -13.321371 162.43562 -1321.8309 0 992200 -1321.831 -1321.831 5.8503557 -0.89677675 13.477819 4.9700245 -1321.831 0 992300 -1321.831 -1321.831 7.0175409 17.084453 15.418242 -11.450072 -1321.831 0 992400 -1321.831 -1321.831 0.17427061 0.26105246 1.2136491 -0.95188967 -1321.831 0 992500 -1321.831 -1321.831 0.091039841 0.013409792 0.12773904 0.13197069 -1321.831 0 992600 -1321.831 -1321.831 0.0014068587 -0.020137411 0.0029464115 0.021411576 -1321.831 0 992611 -1321.831 -1321.831 -0.010714882 -0.047789076 0.025666271 -0.010021842 -1321.831 0 Loop time of 2.24803 on 1 procs for 594 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 = -1321.82452085 -1321.83097056 -1321.83097056 Force two-norm initial, final = 3.79765 6.47415e-05 Force max component initial, final = 3.3059 4.83904e-05 Final line search alpha, max atom move = 1 4.83904e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5321 | 1.5321 | 1.5321 | 0.0 | 68.15 Neigh | 0.39504 | 0.39504 | 0.39504 | 0.0 | 17.57 Comm | 0.093277 | 0.093277 | 0.093277 | 0.0 | 4.15 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.03 Other | | 0.2266 | | | 10.08 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: 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 = 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 : 992611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992611 -1322.1667 -1322.1667 -1666.3126 1294.4946 -1809.45 -4483.9823 -1322.1667 0 992700 -1322.1791 -1322.1791 -68.348301 -135.97452 -80.86726 11.796877 -1322.1791 0 992800 -1322.1793 -1322.1793 -13.716093 6.5755662 -22.458052 -25.265793 -1322.1793 0 992900 -1322.1793 -1322.1793 -5.7830364 8.609349 -14.756222 -11.202236 -1322.1793 0 993000 -1322.1793 -1322.1793 0.21045404 0.59195203 1.1510161 -1.111606 -1322.1793 0 993100 -1322.1793 -1322.1793 -0.13008302 -0.38678592 0.063072829 -0.066535967 -1322.1793 0 993200 -1322.1793 -1322.1793 -0.0027686753 0.026407066 0.10239232 -0.13710542 -1322.1793 0 993300 -1322.1793 -1322.1793 0.06533286 0.0017444102 0.0016012918 0.19265288 -1322.1793 0 993333 -1322.1793 -1322.1793 -0.0017392089 -0.028296787 0.017519111 0.0055600496 -1322.1793 0 Loop time of 2.2105 on 1 procs for 722 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.16670492 -1322.17930712 -1322.17930712 Force two-norm initial, final = 5.2602 3.52928e-05 Force max component initial, final = 4.54061 2.86469e-05 Final line search alpha, max atom move = 1 2.86469e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5981 | 1.5981 | 1.5981 | 0.0 | 72.30 Neigh | 0.35794 | 0.35794 | 0.35794 | 0.0 | 16.19 Comm | 0.075957 | 0.075957 | 0.075957 | 0.0 | 3.44 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.04 Other | | 0.1774 | | | 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: 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 = 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 : 993333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993333 -1322.5863 -1322.5863 -2035.4624 1674.1174 -2359.3554 -5421.1493 -1322.5863 0 993400 -1322.6047 -1322.6047 97.136082 207.1824 124.05959 -39.833745 -1322.6047 0 993500 -1322.605 -1322.605 -3.7320298 -12.021257 -10.863251 11.688419 -1322.605 0 993600 -1322.605 -1322.605 -0.42234013 3.3239586 -0.79551477 -3.7954642 -1322.605 0 993700 -1322.605 -1322.605 1.0557166 -0.79481117 0.88151647 3.0804444 -1322.605 0 993800 -1322.605 -1322.605 0.41512388 -0.72125016 0.64137903 1.3252428 -1322.605 0 993859 -1322.605 -1322.605 0.2683086 0.41936419 0.070659243 0.31490236 -1322.605 0 Loop time of 2.05239 on 1 procs for 526 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 = -1322.58625419 -1322.60502466 -1322.60502466 Force two-norm initial, final = 6.45109 0.000623237 Force max component initial, final = 5.48864 0.000424447 Final line search alpha, max atom move = 1 0.000424447 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3319 | 1.3319 | 1.3319 | 0.0 | 64.89 Neigh | 0.41863 | 0.41863 | 0.41863 | 0.0 | 20.40 Comm | 0.088221 | 0.088221 | 0.088221 | 0.0 | 4.30 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.03 Other | | 0.2128 | | | 10.37 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: 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 = 172 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 : 993859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993859 -1323.0448 -1323.0448 -2267.173 2091.3582 -2876.6117 -6016.2656 -1323.0448 0 993900 -1323.0659 -1323.0659 -316.2603 -565.05548 -60.353699 -323.37171 -1323.0659 0 994000 -1323.0672 -1323.0672 51.859754 24.518459 67.291275 63.769526 -1323.0672 0 994100 -1323.0672 -1323.0672 -3.5581184 0.80483886 -2.957308 -8.521886 -1323.0672 0 994200 -1323.0672 -1323.0672 0.24003257 2.7012926 -0.36208373 -1.6191112 -1323.0672 0 994300 -1323.0672 -1323.0672 0.058997431 0.13986789 0.39692036 -0.35979595 -1323.0672 0 994400 -1323.0672 -1323.0672 0.033658787 -0.031438226 0.10578912 0.026625463 -1323.0672 0 994500 -1323.0672 -1323.0672 0.00017459743 -0.0012625581 0.0012575492 0.00052880118 -1323.0672 0 994600 -1323.0672 -1323.0672 2.5988284e-05 0.0001120655 -1.2865829e-06 -3.2814065e-05 -1323.0672 0 994656 -1323.0672 -1323.0672 2.1438773e-09 -1.7861726e-06 -1.9425229e-06 3.7351271e-06 -1323.0672 0 Loop time of 2.69495 on 1 procs for 797 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.04481374 -1323.06724865 -1323.06724865 Force two-norm initial, final = 7.31129 4.6422e-09 Force max component initial, final = 6.08986 3.78103e-09 Final line search alpha, max atom move = 1 3.78103e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0603 | 2.0603 | 2.0603 | 0.0 | 76.45 Neigh | 0.28373 | 0.28373 | 0.28373 | 0.0 | 10.53 Comm | 0.1122 | 0.1122 | 0.1122 | 0.0 | 4.16 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.04 Other | | 0.2375 | | | 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: 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 = 152 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 : 994656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994656 -1323.4777 -1323.4777 -2027.7089 2606.518 -3311.2494 -5378.3954 -1323.4777 0 994700 -1323.4958 -1323.4958 925.5702 1386.0492 468.62708 922.0343 -1323.4958 0 994800 -1323.4969 -1323.4969 -2.9492007 -3.7218377 -4.1539175 -0.97184705 -1323.4969 0 994900 -1323.4969 -1323.4969 -1.3358628 -2.4536339 -3.6744921 2.1205377 -1323.4969 0 995000 -1323.4969 -1323.4969 -1.2723335 -0.15140148 -1.9956384 -1.6699607 -1323.4969 0 995100 -1323.4969 -1323.4969 0.017408292 0.030813234 0.16847249 -0.14706085 -1323.4969 0 995200 -1323.4969 -1323.4969 -0.00060581216 -0.00057073215 0.0086571214 -0.0099038257 -1323.4969 0 995300 -1323.4969 -1323.4969 -0.00017206989 -0.00023896189 -0.00015319341 -0.00012405438 -1323.4969 0 995400 -1323.4969 -1323.4969 4.3042781e-06 2.9728399e-06 4.9465385e-06 4.9934558e-06 -1323.4969 0 995452 -1323.4969 -1323.4969 -5.4413667e-07 -9.7290711e-07 -6.0206263e-07 -5.7440278e-08 -1323.4969 0 Loop time of 2.07742 on 1 procs for 796 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 = -1323.4776619 -1323.49694441 -1323.49694441 Force two-norm initial, final = 7.12443 1.17802e-09 Force max component initial, final = 5.44291 9.84163e-10 Final line search alpha, max atom move = 1 9.84163e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.409 | 1.409 | 1.409 | 0.0 | 67.82 Neigh | 0.37635 | 0.37635 | 0.37635 | 0.0 | 18.12 Comm | 0.068983 | 0.068983 | 0.068983 | 0.0 | 3.32 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.04 Other | | 0.222 | | | 10.69 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: 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 = 172 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 : 995452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995452 -1323.783 -1323.783 -1402.2137 3106.7472 -3587.0268 -3726.3616 -1323.783 0 995500 -1323.7922 -1323.7922 -175.25396 -289.80442 150.50958 -386.46704 -1323.7922 0 995600 -1323.7927 -1323.7927 4.9995819 2.8820202 5.2604033 6.8563222 -1323.7927 0 995700 -1323.7927 -1323.7927 -0.057425186 20.572667 4.4649316 -25.209875 -1323.7927 0 995800 -1323.7927 -1323.7927 -1.8617175 -0.18314738 -1.4888347 -3.9131704 -1323.7927 0 995900 -1323.7927 -1323.7927 0.033694758 0.12453178 0.060377364 -0.083824866 -1323.7927 0 996000 -1323.7927 -1323.7927 -0.098968152 -0.088185458 -0.074801165 -0.13391783 -1323.7927 0 996100 -1323.7927 -1323.7927 -0.071980184 -0.10344805 -0.053778403 -0.058714099 -1323.7927 0 996200 -1323.7927 -1323.7927 0.00035757642 -0.01082943 0.0013796668 0.010522493 -1323.7927 0 996300 -1323.7927 -1323.7927 -1.9269806e-06 4.1177656e-07 -5.1188843e-06 -1.0738341e-06 -1323.7927 0 996400 -1323.7927 -1323.7927 3.9899632e-09 2.8491589e-08 -3.6029048e-08 1.9507349e-08 -1323.7927 0 996455 -1323.7927 -1323.7927 -1.2160588e-08 2.0762387e-09 -1.7111158e-08 -2.1446845e-08 -1323.7927 0 Loop time of 2.92483 on 1 procs for 1003 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.78295301 -1323.79273238 -1323.79273238 Force two-norm initial, final = 6.22103 2.98793e-11 Force max component initial, final = 3.77028 2.17006e-11 Final line search alpha, max atom move = 1 2.17006e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2041 | 2.2041 | 2.2041 | 0.0 | 75.36 Neigh | 0.22563 | 0.22563 | 0.22563 | 0.0 | 7.71 Comm | 0.17015 | 0.17015 | 0.17015 | 0.0 | 5.82 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.04 Other | | 0.3234 | | | 11.06 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 = 162 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 : 996455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996455 -1323.8345 -1323.8345 -197.97917 3562.9985 -3603.0536 -553.88242 -1323.8345 0 996500 -1323.8356 -1323.8356 7.766292 42.610026 -4.4165203 -14.894629 -1323.8356 0 996600 -1323.8357 -1323.8357 -1.2741066 -1.3826176 -1.3144256 -1.1252767 -1323.8357 0 996700 -1323.8357 -1323.8357 -0.43786734 -1.2048192 0.17979641 -0.28857926 -1323.8357 0 996800 -1323.8357 -1323.8357 -0.74299721 -0.82469674 0.24064466 -1.6449395 -1323.8357 0 996900 -1323.8357 -1323.8357 0.043594543 -0.22006124 0.21222008 0.13862478 -1323.8357 0 997000 -1323.8357 -1323.8357 0.0071059149 0.013684552 -0.0031064541 0.010739646 -1323.8357 0 997066 -1323.8357 -1323.8357 0.0076480744 0.0044089301 0.010172659 0.0083626342 -1323.8357 0 Loop time of 2.00551 on 1 procs for 611 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.83449508 -1323.83565998 -1323.83565998 Force two-norm initial, final = 5.1599 1.61002e-05 Force max component initial, final = 3.64502 1.02936e-05 Final line search alpha, max atom move = 1 1.02936e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4988 | 1.4988 | 1.4988 | 0.0 | 74.73 Neigh | 0.18739 | 0.18739 | 0.18739 | 0.0 | 9.34 Comm | 0.062467 | 0.062467 | 0.062467 | 0.0 | 3.11 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.04 Other | | 0.256 | | | 12.76 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 = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997066 -1323.5224 -1323.5224 1525.3199 3801.3137 -3290.2735 4064.9195 -1323.5224 0 997100 -1323.5324 -1323.5324 -95.789032 -29.94351 -162.77603 -94.647556 -1323.5324 0 997200 -1323.5331 -1323.5331 -0.47171038 -55.784472 53.848579 0.52076216 -1323.5331 0 997300 -1323.5331 -1323.5331 -0.65384216 0.68137669 2.2972359 -4.940139 -1323.5331 0 997400 -1323.5331 -1323.5331 -0.55812522 -0.58116002 -0.61216067 -0.48105498 -1323.5331 0 997500 -1323.5331 -1323.5331 0.78088729 0.67511604 1.0405684 0.62697745 -1323.5331 0 997600 -1323.5331 -1323.5331 -0.0011199823 0.010609786 -0.0099886559 -0.0039810767 -1323.5331 0 997700 -1323.5331 -1323.5331 5.966532e-05 6.694891e-05 5.8088051e-05 5.3958998e-05 -1323.5331 0 997800 -1323.5331 -1323.5331 -4.7820649e-06 -6.1487101e-06 -3.8719225e-06 -4.3255623e-06 -1323.5331 0 997852 -1323.5331 -1323.5331 2.3217799e-07 5.0968024e-07 2.5513214e-08 1.6134051e-07 -1323.5331 0 Loop time of 2.48613 on 1 procs for 786 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.5223632 -1323.53310895 -1323.53310895 Force two-norm initial, final = 6.67096 5.42983e-10 Force max component initial, final = 4.11219 5.15569e-10 Final line search alpha, max atom move = 1 5.15569e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8805 | 1.8805 | 1.8805 | 0.0 | 75.64 Neigh | 0.24403 | 0.24403 | 0.24403 | 0.0 | 9.82 Comm | 0.067761 | 0.067761 | 0.067761 | 0.0 | 2.73 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.04 Other | | 0.2927 | | | 11.77 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: 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 = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997852 -1322.8231 -1322.8231 3424.3391 3624.9035 -2706.2498 9354.3636 -1322.8231 0 997900 -1322.8714 -1322.8714 -162.57059 -12.324916 -378.89926 -96.487579 -1322.8714 0 998000 -1322.873 -1322.873 23.72185 40.345239 9.9556643 20.864645 -1322.873 0 998100 -1322.873 -1322.873 17.514217 -1.7964158 28.408538 25.930528 -1322.873 0 998200 -1322.873 -1322.873 0.58660447 2.4756591 -4.6718188 3.9559731 -1322.873 0 998300 -1322.873 -1322.873 0.17944962 0.14282084 0.3966898 -0.0011617636 -1322.873 0 998400 -1322.873 -1322.873 -0.031426925 0.29565359 -0.96910459 0.57917022 -1322.873 0 998500 -1322.873 -1322.873 0.077896918 -0.3620873 0.78158653 -0.18580848 -1322.873 0 998600 -1322.873 -1322.873 -0.79855306 -0.82217826 -0.86531441 -0.70816653 -1322.873 0 998700 -1322.873 -1322.873 -0.005592279 -0.040920444 -0.023920929 0.048064536 -1322.873 0 998800 -1322.873 -1322.873 -0.015924206 -0.20933112 -0.090763268 0.25232176 -1322.873 0 998900 -1322.873 -1322.873 0.016378255 0.013591889 0.067075771 -0.031532896 -1322.873 0 999000 -1322.873 -1322.873 0.0043441272 0.0024075816 0.0059788863 0.0046459136 -1322.873 0 999100 -1322.873 -1322.873 -2.6798815e-08 -3.0882767e-08 -8.8490183e-08 3.8976507e-08 -1322.873 0 999102 -1322.873 -1322.873 -2.2248324e-06 3.0061306e-06 -4.3912873e-06 -5.2893405e-06 -1322.873 0 Loop time of 3.98077 on 1 procs for 1250 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.82310027 -1322.87298689 -1322.87298689 Force two-norm initial, final = 10.9349 7.61565e-09 Force max component initial, final = 9.46446 5.35106e-09 Final line search alpha, max atom move = 1 5.35106e-09 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0627 | 3.0627 | 3.0627 | 0.0 | 76.94 Neigh | 0.35438 | 0.35438 | 0.35438 | 0.0 | 8.90 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 3.33 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.0015333 | 0.0015333 | 0.0015333 | 0.0 | 0.04 Other | | 0.4293 | | | 10.78 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 = 179 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 : 999102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999102 -1321.8307 -1321.8307 5094.5 3092.1213 -1960.7699 14152.149 -1321.8307 0 999200 -1321.9351 -1321.9351 8.8515419 159.83257 -152.82907 19.551128 -1321.9351 0 999300 -1321.9358 -1321.9358 -44.143379 -170.72292 204.91601 -166.62323 -1321.9358 0 999400 -1321.9358 -1321.9358 6.0303908 -20.854492 -3.6516799 42.597344 -1321.9358 0 999500 -1321.9358 -1321.9358 2.6683261 6.2345698 3.154467 -1.3840585 -1321.9358 0 999600 -1321.9358 -1321.9358 0.11521063 -0.18073628 0.080673173 0.44569499 -1321.9358 0 999700 -1321.9358 -1321.9358 0.092493657 0.096252872 0.26124467 -0.080016573 -1321.9358 0 999800 -1321.9358 -1321.9358 0.026507652 0.01389352 -0.011319784 0.076949219 -1321.9358 0 999900 -1321.9358 -1321.9358 0.00047008499 0.000544088 0.00049426762 0.00037189937 -1321.9358 0 1000000 -1321.9358 -1321.9358 0.00012160158 0.00028064136 0.00022527143 -0.00014110805 -1321.9358 0 1000100 -1321.9358 -1321.9358 9.7823375e-08 -5.334729e-07 5.5496484e-07 2.7197819e-07 -1321.9358 0 1000119 -1321.9358 -1321.9358 -3.5992661e-08 -6.4083693e-08 -2.7476609e-08 -1.6417682e-08 -1321.9358 0 Loop time of 3.11811 on 1 procs for 1017 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.83073929 -1321.93583797 -1321.93583797 Force two-norm initial, final = 15.4566 3.31534e-10 Force max component initial, final = 14.3232 9.31641e-11 Final line search alpha, max atom move = 1 9.31641e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2843 | 2.2843 | 2.2843 | 0.0 | 73.26 Neigh | 0.32282 | 0.32282 | 0.32282 | 0.0 | 10.35 Comm | 0.14025 | 0.14025 | 0.14025 | 0.0 | 4.50 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0011799 | 0.0011799 | 0.0011799 | 0.0 | 0.04 Other | | 0.3694 | | | 11.85 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: 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 = 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 : 1000119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000119 -1320.7005 -1320.7005 6061.6549 2236.41 -1296.7208 17245.275 -1320.7005 0 1000200 -1320.8444 -1320.8444 -189.24326 -217.82994 -267.625 -82.274834 -1320.8444 0 1000300 -1320.8487 -1320.8487 -44.128635 -39.540722 -38.896458 -53.948725 -1320.8487 0 1000400 -1320.8487 -1320.8487 -3.8193395 -6.3400961 25.103739 -30.221662 -1320.8487 0 1000500 -1320.8487 -1320.8487 10.723459 11.667355 5.333234 15.169787 -1320.8487 0 1000600 -1320.8487 -1320.8487 0.011768022 -2.0119602 3.4101435 -1.3628792 -1320.8487 0 1000700 -1320.8487 -1320.8487 -0.0921412 -0.45873814 0.38630332 -0.20398878 -1320.8487 0 1000800 -1320.8487 -1320.8487 0.0002610452 0.00023508105 -0.00012512082 0.00067317536 -1320.8487 0 1000900 -1320.8487 -1320.8487 2.8745558e-07 -1.9734302e-06 -2.1636069e-07 3.0521576e-06 -1320.8487 0 1000959 -1320.8487 -1320.8487 -1.447047e-07 -7.8264588e-08 -2.5990991e-07 -9.5939615e-08 -1320.8487 0 Loop time of 2.90306 on 1 procs for 840 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.70048976 -1320.84869679 -1320.84869679 Force two-norm initial, final = 18.4585 3.04992e-10 Force max component initial, final = 17.4619 2.63334e-10 Final line search alpha, max atom move = 1 2.63334e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0935 | 2.0935 | 2.0935 | 0.0 | 72.11 Neigh | 0.42602 | 0.42602 | 0.42602 | 0.0 | 14.67 Comm | 0.1212 | 0.1212 | 0.1212 | 0.0 | 4.18 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.013264 | 0.013264 | 0.013264 | 0.0 | 0.46 Other | | 0.2489 | | | 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 = 222 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 : 1000959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000959 -1319.5638 -1319.5638 6357.6488 1388.6378 -779.35828 18463.667 -1319.5638 0 1001000 -1319.717 -1319.717 -1584.3626 -248.65512 -1449.2452 -3055.1875 -1319.717 0 1001100 -1319.728 -1319.728 143.27373 142.06232 130.67739 157.08148 -1319.728 0 1001200 -1319.7281 -1319.7281 -57.210231 -136.13232 -57.321507 21.823138 -1319.7281 0 1001300 -1319.7282 -1319.7282 4.2442337 5.1904494 -1.5195189 9.0617705 -1319.7282 0 1001400 -1319.7282 -1319.7282 0.24664501 0.17890154 1.2455054 -0.68447191 -1319.7282 0 1001500 -1319.7282 -1319.7282 -0.3678933 -0.61695583 -0.28312197 -0.2036021 -1319.7282 0 1001574 -1319.7282 -1319.7282 -0.055172521 0.071367573 -0.12533927 -0.11154586 -1319.7282 0 Loop time of 2.22718 on 1 procs for 615 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 = -1319.56379222 -1319.72816412 -1319.72816412 Force two-norm initial, final = 19.617 0.000186734 Force max component initial, final = 18.7064 0.000127064 Final line search alpha, max atom move = 1 0.000127064 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5105 | 1.5105 | 1.5105 | 0.0 | 67.82 Neigh | 0.4791 | 0.4791 | 0.4791 | 0.0 | 21.51 Comm | 0.10244 | 0.10244 | 0.10244 | 0.0 | 4.60 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.03 Other | | 0.1343 | | | 6.03 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: 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 = 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 : 1001574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001574 -1318.4988 -1318.4988 6077.6811 494.0914 -435.104 18174.056 -1318.4988 0 1001600 -1318.6404 -1318.6404 -290.60406 -124.79395 -275.59033 -471.42791 -1318.6404 0 1001700 -1318.6551 -1318.6551 33.091031 -82.375099 145.41654 36.231653 -1318.6551 0 1001800 -1318.6552 -1318.6552 -3.542513 -0.66043521 1.2222548 -11.189359 -1318.6552 0 1001900 -1318.6552 -1318.6552 -3.6722383 -3.9282396 -4.9527967 -2.1356787 -1318.6552 0 1002000 -1318.6552 -1318.6552 -0.5223876 -0.17460562 -1.3405161 -0.052041102 -1318.6552 0 1002100 -1318.6552 -1318.6552 -0.48392926 -0.63902958 -0.4443975 -0.3683607 -1318.6552 0 1002200 -1318.6552 -1318.6552 -0.034630607 -0.13814992 -0.0056683496 0.03992645 -1318.6552 0 1002300 -1318.6552 -1318.6552 -0.005636641 0.0061199497 -0.0025077045 -0.020522168 -1318.6552 0 1002400 -1318.6552 -1318.6552 -9.5039157e-06 -1.2936917e-05 -1.4130954e-05 -1.4438754e-06 -1318.6552 0 1002500 -1318.6552 -1318.6552 -1.3416613e-07 -3.3272248e-06 2.4188041e-06 5.0592234e-07 -1318.6552 0 1002594 -1318.6552 -1318.6552 2.2690562e-08 -2.5281577e-08 1.9552199e-08 7.3801064e-08 -1318.6552 0 Loop time of 3.32568 on 1 procs for 1020 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.49880786 -1318.65518965 -1318.65518965 Force two-norm initial, final = 19.2464 1.08624e-10 Force max component initial, final = 18.4246 7.48138e-11 Final line search alpha, max atom move = 1 7.48138e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5146 | 2.5146 | 2.5146 | 0.0 | 75.61 Neigh | 0.32238 | 0.32238 | 0.32238 | 0.0 | 9.69 Comm | 0.092987 | 0.092987 | 0.092987 | 0.0 | 2.80 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.04 Other | | 0.3942 | | | 11.85 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: 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 = 169 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 : 1002594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002594 -1317.5385 -1317.5385 5634.1677 24.813722 -203.25986 17080.949 -1317.5385 0 1002600 -1317.6303 -1317.6303 -464.35512 11.455681 229.30782 -1633.8289 -1317.6303 0 1002700 -1317.6738 -1317.6738 -52.099653 82.644584 -304.42729 65.483742 -1317.6738 0 1002800 -1317.6747 -1317.6747 1.8058787 -11.509912 12.988508 3.9390394 -1317.6747 0 1002900 -1317.6748 -1317.6748 -3.7971487 12.092707 -17.425833 -6.0583191 -1317.6748 0 1003000 -1317.6748 -1317.6748 0.17348244 0.088936599 0.34563288 0.085877823 -1317.6748 0 1003100 -1317.6748 -1317.6748 0.044643638 0.51435989 -0.30838187 -0.072047111 -1317.6748 0 1003183 -1317.6748 -1317.6748 -0.051139462 0.0061055279 0.044978835 -0.20450275 -1317.6748 0 Loop time of 2.14376 on 1 procs for 589 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.53850393 -1317.67476094 -1317.67476094 Force two-norm initial, final = 18.0632 0.000218007 Force max component initial, final = 17.3274 0.000207445 Final line search alpha, max atom move = 1 0.000207445 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4412 | 1.4412 | 1.4412 | 0.0 | 67.23 Neigh | 0.42625 | 0.42625 | 0.42625 | 0.0 | 19.88 Comm | 0.12512 | 0.12512 | 0.12512 | 0.0 | 5.84 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.03 Other | | 0.1503 | | | 7.01 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: 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 = 213 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 : 1003183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003183 -1316.6967 -1316.6967 5034.5217 -293.41248 -74.584804 15471.562 -1316.6967 0 1003200 -1316.7944 -1316.7944 -5279.9501 -3774.9134 -6383.5253 -5681.4117 -1316.7944 0 1003300 -1316.8078 -1316.8078 7.8275845 14.238099 -10.002106 19.24676 -1316.8078 0 1003400 -1316.808 -1316.808 -34.695092 -92.964707 -29.490533 18.369963 -1316.808 0 1003500 -1316.808 -1316.808 -0.40356677 -0.082488657 -0.85049687 -0.27771478 -1316.808 0 1003600 -1316.808 -1316.808 -1.6760013 -1.8409503 -1.0752945 -2.1117591 -1316.808 0 1003700 -1316.808 -1316.808 0.0035625829 -0.13312044 -0.026827374 0.17063556 -1316.808 0 1003800 -1316.808 -1316.808 0.0024448844 0.0068108306 0.0081067003 -0.0075828775 -1316.808 0 1003826 -1316.808 -1316.808 0.027946548 0.035138976 0.042224192 0.006476477 -1316.808 0 Loop time of 2.21981 on 1 procs for 643 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.69666703 -1316.80799117 -1316.80799117 Force two-norm initial, final = 16.3491 7.00798e-05 Force max component initial, final = 15.7044 4.28814e-05 Final line search alpha, max atom move = 1 4.28814e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.684 | 1.684 | 1.684 | 0.0 | 75.86 Neigh | 0.27766 | 0.27766 | 0.27766 | 0.0 | 12.51 Comm | 0.10667 | 0.10667 | 0.10667 | 0.0 | 4.81 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.04 Other | | 0.1505 | | | 6.78 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: 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 = 169 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 : 1003826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003826 -1316.8736 -1316.8736 -341.24248 -80.252042 125.12051 -1068.5959 -1316.8736 0 1003900 -1316.8742 -1316.8742 7.7838134 47.081362 -12.024536 -11.705386 -1316.8742 0 1004000 -1316.8742 -1316.8742 -1.7687103 -0.092934357 -2.8048435 -2.4083532 -1316.8742 0 1004100 -1316.8742 -1316.8742 -0.15582903 -1.1730723 1.3807273 -0.67514213 -1316.8742 0 1004140 -1316.8742 -1316.8742 -0.096396027 -0.050293017 -0.087089341 -0.15180572 -1316.8742 0 Loop time of 1.12309 on 1 procs for 314 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 = -1316.87357457 -1316.87419225 -1316.87419225 Force two-norm initial, final = 1.13863 0.000332083 Force max component initial, final = 1.0853 0.000154178 Final line search alpha, max atom move = 1 0.000154178 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77302 | 0.77302 | 0.77302 | 0.0 | 68.83 Neigh | 0.25086 | 0.25086 | 0.25086 | 0.0 | 22.34 Comm | 0.035377 | 0.035377 | 0.035377 | 0.0 | 3.15 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.03 Other | | 0.06337 | | | 5.64 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: 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 = 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 : 1004140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004140 -1316.0414 -1316.0414 4344.3147 -512.86542 -9.2668523 13555.076 -1316.0414 0 1004200 -1316.124 -1316.124 -65.12023 -91.288348 -11.867228 -92.205114 -1316.124 0 1004300 -1316.1269 -1316.1269 -25.361613 -40.718543 -9.9135252 -25.452771 -1316.1269 0 1004400 -1316.1269 -1316.1269 -36.693579 -49.008175 -35.11169 -25.960872 -1316.1269 0 1004500 -1316.1269 -1316.1269 0.51476741 0.65536939 0.45029459 0.43863823 -1316.1269 0 1004600 -1316.1269 -1316.1269 -0.45272478 -4.8109197 1.1217947 2.3309506 -1316.1269 0 1004700 -1316.1269 -1316.1269 0.54456438 0.12535712 1.5274274 -0.019091344 -1316.1269 0 1004800 -1316.1269 -1316.1269 -0.038811469 -0.5047276 0.45274078 -0.064447588 -1316.1269 0 1004900 -1316.1269 -1316.1269 -0.035371517 -0.028580687 -0.027424932 -0.050108933 -1316.1269 0 1004937 -1316.1269 -1316.1269 0.0071305666 -0.016547272 0.039812933 -0.0018739613 -1316.1269 0 Loop time of 2.78929 on 1 procs for 797 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 = -1316.04143419 -1316.12690645 -1316.12690645 Force two-norm initial, final = 14.3214 4.79743e-05 Force max component initial, final = 13.7663 4.04518e-05 Final line search alpha, max atom move = 1 4.04518e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1265 | 2.1265 | 2.1265 | 0.0 | 76.24 Neigh | 0.36291 | 0.36291 | 0.36291 | 0.0 | 13.01 Comm | 0.08796 | 0.08796 | 0.08796 | 0.0 | 3.15 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.03 Other | | 0.2108 | | | 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: 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 = 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 : 1004937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004937 -1315.4336 -1315.4336 3635.8019 -647.51844 23.232688 11531.692 -1315.4336 0 1005000 -1315.4944 -1315.4944 -201.76074 -186.92484 -126.68418 -291.67319 -1315.4944 0 1005100 -1315.4959 -1315.4959 -18.499278 -36.815827 -37.521486 18.839481 -1315.4959 0 1005200 -1315.4962 -1315.4962 -10.800171 3.400103 -26.03795 -9.7626661 -1315.4962 0 1005300 -1315.4962 -1315.4962 -0.73729213 0.4307453 -1.3391813 -1.3034404 -1315.4962 0 1005400 -1315.4962 -1315.4962 -1.2080921 1.6531403 -1.330205 -3.9472115 -1315.4962 0 1005500 -1315.4962 -1315.4962 -0.12864292 -0.070190366 -0.075462146 -0.24027626 -1315.4962 0 1005600 -1315.4962 -1315.4962 -0.31643922 0.050935379 -0.11158033 -0.8886727 -1315.4962 0 1005700 -1315.4962 -1315.4962 -0.45632631 -0.50941164 -0.46858611 -0.39098118 -1315.4962 0 1005800 -1315.4962 -1315.4962 -0.00020577253 -0.0012030454 -0.00050128489 0.0010870127 -1315.4962 0 1005900 -1315.4962 -1315.4962 0.00056562401 9.5566868e-06 0.0011883546 0.0004989608 -1315.4962 0 1006000 -1315.4962 -1315.4962 7.3898972e-10 2.0579579e-07 -1.0580782e-07 -9.7771006e-08 -1315.4962 0 1006088 -1315.4962 -1315.4962 1.3292017e-07 -6.4150258e-08 1.6423459e-07 2.9867616e-07 -1315.4962 0 Loop time of 3.85335 on 1 procs for 1151 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.4335633 -1315.49615714 -1315.49615714 Force two-norm initial, final = 12.1907 3.63655e-10 Force max component initial, final = 11.7174 3.03485e-10 Final line search alpha, max atom move = 1 3.03485e-10 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.893 | 2.893 | 2.893 | 0.0 | 75.08 Neigh | 0.48447 | 0.48447 | 0.48447 | 0.0 | 12.57 Comm | 0.11832 | 0.11832 | 0.11832 | 0.0 | 3.07 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.0013733 | 0.0013733 | 0.0013733 | 0.0 | 0.04 Other | | 0.3559 | | | 9.24 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 = 242 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 : 1006088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006088 -1314.9335 -1314.9335 2971.9206 -681.24504 51.2472 9545.7596 -1314.9335 0 1006100 -1314.9685 -1314.9685 45.930952 -23.531772 288.63818 -127.31355 -1314.9685 0 1006200 -1314.9769 -1314.9769 -136.90347 -240.62741 -104.45605 -65.626954 -1314.9769 0 1006300 -1314.977 -1314.977 -3.9423341 -5.7968743 -2.8498429 -3.1802852 -1314.977 0 1006400 -1314.977 -1314.977 -0.38985276 -0.74143071 -0.46566988 0.037542305 -1314.977 0 1006500 -1314.977 -1314.977 -2.595398 -0.087823719 -3.6967942 -4.0015762 -1314.977 0 1006600 -1314.977 -1314.977 -0.0082552268 0.0058234876 -0.0069894009 -0.023599767 -1314.977 0 1006650 -1314.977 -1314.977 0.0066422914 -0.11690694 0.011026393 0.12580742 -1314.977 0 Loop time of 1.90317 on 1 procs for 562 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.93354947 -1314.97695541 -1314.97695541 Force two-norm initial, final = 10.0977 0.000178723 Force max component initial, final = 9.70379 0.00012789 Final line search alpha, max atom move = 1 0.00012789 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3379 | 1.3379 | 1.3379 | 0.0 | 70.30 Neigh | 0.30486 | 0.30486 | 0.30486 | 0.0 | 16.02 Comm | 0.049864 | 0.049864 | 0.049864 | 0.0 | 2.62 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.04 Other | | 0.2097 | | | 11.02 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: 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 = 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 : 1006650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006650 -1314.5357 -1314.5357 2361.0904 -604.39065 65.174605 7622.4871 -1314.5357 0 1006700 -1314.5623 -1314.5623 -119.6163 355.09967 -489.22716 -224.72141 -1314.5623 0 1006800 -1314.5637 -1314.5637 -26.770017 100.08065 -117.05851 -63.332193 -1314.5637 0 1006900 -1314.5637 -1314.5637 -7.5316425 -20.740163 -1.0295387 -0.82522578 -1314.5637 0 1007000 -1314.5638 -1314.5638 -0.10001631 0.49737351 -0.74768528 -0.049737154 -1314.5638 0 1007100 -1314.5638 -1314.5638 1.241782 3.9106718 -0.43071414 0.24538839 -1314.5638 0 1007200 -1314.5638 -1314.5638 0.31345855 -1.4446615 1.3125562 1.072481 -1314.5638 0 1007300 -1314.5638 -1314.5638 -0.054752212 0.072309584 -0.21854429 -0.018021926 -1314.5638 0 1007400 -1314.5638 -1314.5638 0.0018909857 0.0055890204 0.0046010811 -0.0045171442 -1314.5638 0 1007476 -1314.5638 -1314.5638 -1.2602272e-06 -4.6441013e-05 1.4166272e-05 2.8494059e-05 -1314.5638 0 Loop time of 2.84186 on 1 procs for 826 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.53571075 -1314.56375028 -1314.56375028 Force two-norm initial, final = 8.06571 1.86549e-07 Force max component initial, final = 7.75159 5.07404e-08 Final line search alpha, max atom move = 1 5.07404e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0922 | 2.0922 | 2.0922 | 0.0 | 73.62 Neigh | 0.33827 | 0.33827 | 0.33827 | 0.0 | 11.90 Comm | 0.096115 | 0.096115 | 0.096115 | 0.0 | 3.38 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.04 Other | | 0.3141 | | | 11.05 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: 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 = 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 : 1007476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007476 -1314.2347 -1314.2347 1741.8952 -507.09256 2.1350688 5730.6432 -1314.2347 0 1007500 -1314.2494 -1314.2494 -454.17468 -279.42399 -627.25349 -455.84654 -1314.2494 0 1007600 -1314.2509 -1314.2509 0.44196838 -13.907951 15.251736 -0.017879497 -1314.2509 0 1007700 -1314.2509 -1314.2509 -3.0442332 6.0893383 -19.210001 3.9879636 -1314.2509 0 1007800 -1314.2509 -1314.2509 -0.81547528 0.088803102 2.5129238 -5.0481527 -1314.2509 0 1007900 -1314.2509 -1314.2509 -0.019418189 -0.024650529 -0.049773879 0.016169843 -1314.2509 0 1007933 -1314.2509 -1314.2509 -0.0080286045 0.015308686 -0.01083227 -0.028562229 -1314.2509 0 Loop time of 1.66881 on 1 procs for 457 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 = -1314.2346682 -1314.2509326 -1314.2509326 Force two-norm initial, final = 6.06876 4.80356e-05 Force max component initial, final = 5.8295 2.90551e-05 Final line search alpha, max atom move = 1 2.90551e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1025 | 1.1025 | 1.1025 | 0.0 | 66.07 Neigh | 0.37858 | 0.37858 | 0.37858 | 0.0 | 22.69 Comm | 0.090523 | 0.090523 | 0.090523 | 0.0 | 5.42 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.03 Other | | 0.09651 | | | 5.78 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: 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 = 168 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 : 1007933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007933 -1314.0262 -1314.0262 1184.8271 -392.96575 18.799571 3928.6475 -1314.0262 0 1008000 -1314.0339 -1314.0339 -476.75221 -581.16693 -468.5333 -380.55642 -1314.0339 0 1008100 -1314.034 -1314.034 5.3221637 -16.95124 3.6998722 29.217859 -1314.034 0 1008200 -1314.034 -1314.034 -12.773816 -14.723274 -18.430263 -5.1679105 -1314.034 0 1008300 -1314.034 -1314.034 0.074728393 0.2528145 -0.28066007 0.25203075 -1314.034 0 1008400 -1314.034 -1314.034 0.021324424 -0.014152827 0.080973123 -0.0028470229 -1314.034 0 1008500 -1314.034 -1314.034 -0.00018312419 -0.00035314901 -0.0012220163 0.0010257927 -1314.034 0 1008530 -1314.034 -1314.034 -4.0084843e-05 -5.0879257e-05 -3.7466147e-05 -3.1909123e-05 -1314.034 0 Loop time of 2.00459 on 1 procs for 597 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.026227 -1314.03403116 -1314.03403116 Force two-norm initial, final = 4.16605 8.88476e-08 Force max component initial, final = 3.99737 5.17785e-08 Final line search alpha, max atom move = 1 5.17785e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4195 | 1.4195 | 1.4195 | 0.0 | 70.81 Neigh | 0.35968 | 0.35968 | 0.35968 | 0.0 | 17.94 Comm | 0.039544 | 0.039544 | 0.039544 | 0.0 | 1.97 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.03 Other | | 0.185 | | | 9.23 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: 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 = 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 : 1008530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008530 -1313.9075 -1313.9075 653.78232 -227.30933 -20.456193 2209.1125 -1313.9075 0 1008600 -1313.9099 -1313.9099 -164.22363 -335.1033 -102.50091 -55.066683 -1313.9099 0 1008700 -1313.91 -1313.91 -1.4410454 -0.041600688 2.0399625 -6.3214979 -1313.91 0 1008800 -1313.91 -1313.91 1.2726161 2.1736614 -0.063721054 1.7079079 -1313.91 0 1008900 -1313.91 -1313.91 -0.0022523678 0.099712865 0.010201759 -0.11667173 -1313.91 0 1009000 -1313.91 -1313.91 -0.027058978 -0.043409072 -0.013136287 -0.024631575 -1313.91 0 1009100 -1313.91 -1313.91 -0.00011380927 -0.00019945713 -0.00018528046 4.330978e-05 -1313.91 0 1009108 -1313.91 -1313.91 5.6220659e-05 -0.00011784603 -0.00058410631 0.00087061432 -1313.91 0 Loop time of 1.86987 on 1 procs for 578 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.90746911 -1313.91001319 -1313.91001319 Force two-norm initial, final = 2.34475 1.1961e-06 Force max component initial, final = 2.24812 8.8599e-07 Final line search alpha, max atom move = 1 8.8599e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4714 | 1.4714 | 1.4714 | 0.0 | 78.69 Neigh | 0.16994 | 0.16994 | 0.16994 | 0.0 | 9.09 Comm | 0.047662 | 0.047662 | 0.047662 | 0.0 | 2.55 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.04 Other | | 0.18 | | | 9.63 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: 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 = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009108 -1313.8767 -1313.8767 227.52634 36.650186 8.8253661 637.10347 -1313.8767 0 1009200 -1313.8769 -1313.8769 -14.406907 -29.920975 -3.0625067 -10.237238 -1313.8769 0 1009300 -1313.8769 -1313.8769 0.27464317 -0.90225008 0.44605785 1.2801217 -1313.8769 0 1009400 -1313.8769 -1313.8769 1.1789088 0.94731431 1.2131504 1.3762618 -1313.8769 0 1009500 -1313.8769 -1313.8769 -0.044017233 0.068050244 -0.028582893 -0.17151905 -1313.8769 0 1009600 -1313.8769 -1313.8769 0.0073215321 -0.014260867 0.0039296292 0.032295834 -1313.8769 0 1009700 -1313.8769 -1313.8769 0.0028234697 0.0034235545 -0.0038880014 0.0089348561 -1313.8769 0 1009800 -1313.8769 -1313.8769 0.00089078784 -0.0015537392 0.0023627945 0.0018633083 -1313.8769 0 1009900 -1313.8769 -1313.8769 -5.1636305e-08 -9.8116163e-07 6.9520666e-07 1.3104605e-07 -1313.8769 0 1009932 -1313.8769 -1313.8769 1.1263713e-08 -2.4178399e-07 -2.173601e-07 4.9293524e-07 -1313.8769 0 Loop time of 2.6408 on 1 procs for 824 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.87667601 -1313.87687604 -1313.87687604 Force two-norm initial, final = 0.671344 7.14911e-10 Force max component initial, final = 0.648414 5.01689e-10 Final line search alpha, max atom move = 1 5.01689e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1243 | 2.1243 | 2.1243 | 0.0 | 80.44 Neigh | 0.18833 | 0.18833 | 0.18833 | 0.0 | 7.13 Comm | 0.092145 | 0.092145 | 0.092145 | 0.0 | 3.49 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.04 Other | | 0.2349 | | | 8.89 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: 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 = 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 : 1009932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009932 -1313.9326 -1313.9326 -297.76204 97.421461 -0.94229506 -989.76529 -1313.9326 0 1010000 -1313.9331 -1313.9331 -62.897119 -51.284072 -83.506906 -53.900379 -1313.9331 0 1010100 -1313.9332 -1313.9332 -1.2474305 -0.57296554 -4.8306507 1.6613249 -1313.9332 0 1010200 -1313.9332 -1313.9332 -1.3596975 -0.35053214 -1.5077124 -2.2208479 -1313.9332 0 1010288 -1313.9332 -1313.9332 0.038635174 0.079558883 0.067265812 -0.030919174 -1313.9332 0 Loop time of 1.21254 on 1 procs for 356 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.93262917 -1313.93315174 -1313.93315174 Force two-norm initial, final = 1.04942 0.000151591 Force max component initial, final = 1.00737 8.09701e-05 Final line search alpha, max atom move = 1 8.09701e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8838 | 0.8838 | 0.8838 | 0.0 | 72.89 Neigh | 0.10554 | 0.10554 | 0.10554 | 0.0 | 8.70 Comm | 0.12791 | 0.12791 | 0.12791 | 0.0 | 10.55 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.04 Other | | 0.09475 | | | 7.81 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: 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 = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010288 -1314.0766 -1314.0766 -771.99149 237.54376 -3.8328495 -2549.6854 -1314.0766 0 1010300 -1314.0794 -1314.0794 84.301579 -20.682272 42.656884 230.93013 -1314.0794 0 1010400 -1314.0801 -1314.0801 10.227045 13.536678 15.727971 1.4164877 -1314.0801 0 1010500 -1314.0801 -1314.0801 -8.8719478 -5.4638847 5.9951005 -27.147059 -1314.0801 0 1010600 -1314.0801 -1314.0801 2.640829 0.68052364 2.8666723 4.3752912 -1314.0801 0 1010700 -1314.0801 -1314.0801 1.1439265 2.0268014 -0.098628563 1.5036066 -1314.0801 0 1010800 -1314.0801 -1314.0801 -0.10385182 0.26211555 -0.50205347 -0.071617531 -1314.0801 0 1010900 -1314.0801 -1314.0801 -7.0178979e-05 0.0063402878 -0.0048611419 -0.0016896828 -1314.0801 0 1011000 -1314.0801 -1314.0801 1.5075738e-05 0.0022063393 -0.0023971998 0.00023608776 -1314.0801 0 1011100 -1314.0801 -1314.0801 -2.6687894e-06 -2.2158815e-06 -2.8021925e-06 -2.9882942e-06 -1314.0801 0 1011171 -1314.0801 -1314.0801 -6.7768652e-08 -8.3124201e-08 -9.5041916e-09 -1.1067756e-07 -1314.0801 0 Loop time of 2.95531 on 1 procs for 883 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.0766317 -1314.08014936 -1314.08014936 Force two-norm initial, final = 2.70106 2.07041e-10 Force max component initial, final = 2.59492 1.12641e-10 Final line search alpha, max atom move = 1 1.12641e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2579 | 2.2579 | 2.2579 | 0.0 | 76.40 Neigh | 0.37607 | 0.37607 | 0.37607 | 0.0 | 12.73 Comm | 0.099101 | 0.099101 | 0.099101 | 0.0 | 3.35 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.03 Other | | 0.221 | | | 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: 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 = 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 : 1011171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011171 -1314.3112 -1314.3112 -1304.9799 295.40252 -80.049015 -4130.2932 -1314.3112 0 1011200 -1314.3195 -1314.3195 -242.59752 420.4823 -753.45849 -394.81638 -1314.3195 0 1011300 -1314.3205 -1314.3205 -38.308261 42.24361 -112.49068 -44.677712 -1314.3205 0 1011400 -1314.3205 -1314.3205 1.4611361 -2.6769695 -2.0809862 9.1413639 -1314.3205 0 1011500 -1314.3205 -1314.3205 -3.0643433 5.7045851 3.7063689 -18.603984 -1314.3205 0 1011600 -1314.3205 -1314.3205 -1.2815372 0.11027068 -3.1825973 -0.77228483 -1314.3205 0 1011700 -1314.3205 -1314.3205 0.11839806 0.12172196 0.2843334 -0.050861192 -1314.3205 0 1011800 -1314.3205 -1314.3205 -0.036760642 -0.075816681 -0.043287426 0.0088221812 -1314.3205 0 1011900 -1314.3205 -1314.3205 -0.0033252706 0.091781952 0.080608377 -0.18236614 -1314.3205 0 1011909 -1314.3205 -1314.3205 0.0023914944 -0.018321852 -0.0048882243 0.030384559 -1314.3205 0 Loop time of 2.45858 on 1 procs for 738 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.31118655 -1314.3204946 -1314.3204946 Force two-norm initial, final = 4.3668 3.8702e-05 Force max component initial, final = 4.2031 3.09198e-05 Final line search alpha, max atom move = 1 3.09198e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8573 | 1.8573 | 1.8573 | 0.0 | 75.54 Neigh | 0.27379 | 0.27379 | 0.27379 | 0.0 | 11.14 Comm | 0.085471 | 0.085471 | 0.085471 | 0.0 | 3.48 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.04 Other | | 0.2409 | | | 9.80 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: 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 = 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 : 1011909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011909 -1314.6398 -1314.6398 -1690.2128 471.44886 16.260528 -5558.3479 -1314.6398 0 1012000 -1314.6572 -1314.6572 -118.59536 -153.29992 -56.985673 -145.50049 -1314.6572 0 1012100 -1314.6574 -1314.6574 -6.9763757 -8.3943205 -5.8319734 -6.7028333 -1314.6574 0 1012200 -1314.6575 -1314.6575 0.96836279 3.0923884 2.5369772 -2.7242772 -1314.6575 0 1012300 -1314.6575 -1314.6575 0.22454532 0.22968637 0.21393052 0.23001905 -1314.6575 0 1012389 -1314.6575 -1314.6575 -0.0031212362 0.016799141 -0.013017837 -0.013145013 -1314.6575 0 Loop time of 1.81034 on 1 procs for 480 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.63984673 -1314.65745472 -1314.65745472 Force two-norm initial, final = 5.88755 4.76032e-05 Force max component initial, final = 5.65525 1.70873e-05 Final line search alpha, max atom move = 1 1.70873e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2498 | 1.2498 | 1.2498 | 0.0 | 69.04 Neigh | 0.38185 | 0.38185 | 0.38185 | 0.0 | 21.09 Comm | 0.049033 | 0.049033 | 0.049033 | 0.0 | 2.71 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.03 Other | | 0.129 | | | 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: 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 = 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 : 1012389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012389 -1315.0673 -1315.0673 -2204.3306 528.20188 -30.076795 -7111.1168 -1315.0673 0 1012400 -1315.0902 -1315.0902 -105.88933 -1623.3151 -382.09292 1687.74 -1315.0902 0 1012500 -1315.0959 -1315.0959 -61.938264 -142.5525 -104.43359 61.171299 -1315.0959 0 1012600 -1315.0964 -1315.0964 6.1148995 -22.24083 38.019817 2.5657115 -1315.0964 0 1012700 -1315.0964 -1315.0964 1.029494 1.346883 -0.89697963 2.6385787 -1315.0964 0 1012800 -1315.0964 -1315.0964 1.133052 3.0312857 0.22094339 0.14692689 -1315.0964 0 1012900 -1315.0964 -1315.0964 -1.1143947 -0.94603239 -0.16682651 -2.2303252 -1315.0964 0 1013000 -1315.0964 -1315.0964 -0.27262071 -0.76093682 0.10081191 -0.15773721 -1315.0964 0 1013100 -1315.0964 -1315.0964 0.70055255 1.2451474 0.44395313 0.41255714 -1315.0964 0 1013200 -1315.0964 -1315.0964 -0.12668375 -0.14603788 0.0022558772 -0.23626923 -1315.0964 0 1013205 -1315.0964 -1315.0964 0.0060608094 -0.16189844 0.095403131 0.084677742 -1315.0964 0 Loop time of 2.69299 on 1 procs for 816 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 = -1315.06734527 -1315.09636546 -1315.09636546 Force two-norm initial, final = 7.523 0.00023378 Force max component initial, final = 7.23325 0.00016462 Final line search alpha, max atom move = 1 0.00016462 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0038 | 2.0038 | 2.0038 | 0.0 | 74.41 Neigh | 0.38034 | 0.38034 | 0.38034 | 0.0 | 14.12 Comm | 0.097874 | 0.097874 | 0.097874 | 0.0 | 3.63 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.03 Other | | 0.2098 | | | 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: 59469 ave 59469 max 59469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59469 Ave neighs/atom = 512.664 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 : 1013205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013205 -1315.5992 -1315.5992 -2711.4199 526.95166 -36.082335 -8625.1292 -1315.5992 0 1013300 -1315.6419 -1315.6419 32.689514 42.760257 13.484666 41.82362 -1315.6419 0 1013400 -1315.6425 -1315.6425 68.285963 55.978382 -68.37569 217.2552 -1315.6425 0 1013500 -1315.6425 -1315.6425 2.0207501 -6.802231 6.8308325 6.0336487 -1315.6425 0 1013600 -1315.6425 -1315.6425 0.14327252 0.88092783 -0.36937821 -0.081732046 -1315.6425 0 1013700 -1315.6425 -1315.6425 -0.030166133 -0.017567417 -0.042878683 -0.030052301 -1315.6425 0 1013758 -1315.6425 -1315.6425 -0.050729731 0.010855829 -0.065982479 -0.097062543 -1315.6425 0 Loop time of 2.1198 on 1 procs for 553 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.59924359 -1315.64249944 -1315.64249944 Force two-norm initial, final = 9.11676 0.000153498 Force max component initial, final = 8.7704 9.86971e-05 Final line search alpha, max atom move = 1 9.86971e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3513 | 1.3513 | 1.3513 | 0.0 | 63.75 Neigh | 0.39763 | 0.39763 | 0.39763 | 0.0 | 18.76 Comm | 0.12398 | 0.12398 | 0.12398 | 0.0 | 5.85 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.03 Other | | 0.246 | | | 11.61 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: 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 = 184 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 : 1013758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013758 -1316.2412 -1316.2412 -3177.8629 535.60924 -1.2453943 -10067.953 -1316.2412 0 1013800 -1316.2985 -1316.2985 -88.711431 470.95432 -367.90937 -369.17924 -1316.2985 0 1013900 -1316.3014 -1316.3014 18.413048 -74.72826 78.586541 51.380863 -1316.3014 0 1014000 -1316.3014 -1316.3014 0.55013111 -0.1770388 7.3341207 -5.5066885 -1316.3014 0 1014100 -1316.3014 -1316.3014 -1.9459424 -0.98048476 -2.0373211 -2.8200213 -1316.3014 0 1014200 -1316.3014 -1316.3014 -1.1932509 -0.49808613 -2.7771977 -0.30446889 -1316.3014 0 1014300 -1316.3014 -1316.3014 -1.0528706 -3.3766237 -0.40242815 0.62044 -1316.3014 0 1014400 -1316.3014 -1316.3014 -0.28507136 -0.41030852 -0.37941187 -0.065493699 -1316.3014 0 1014500 -1316.3014 -1316.3014 0.021716845 0.013602899 0.030332788 0.021214849 -1316.3014 0 1014508 -1316.3014 -1316.3014 0.0086266144 0.028332621 -0.035231504 0.032778726 -1316.3014 0 Loop time of 2.53021 on 1 procs for 750 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.24116773 -1316.3014259 -1316.3014259 Force two-norm initial, final = 10.6399 6.17184e-05 Force max component initial, final = 10.2335 3.5796e-05 Final line search alpha, max atom move = 1 3.5796e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7669 | 1.7669 | 1.7669 | 0.0 | 69.83 Neigh | 0.42797 | 0.42797 | 0.42797 | 0.0 | 16.91 Comm | 0.077971 | 0.077971 | 0.077971 | 0.0 | 3.08 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.03 Other | | 0.2563 | | | 10.13 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: 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 = 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 : 1014508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014508 -1316.9978 -1316.9978 -3669.1026 424.18202 8.3946541 -11439.885 -1316.9978 0 1014600 -1317.0768 -1317.0768 -548.31004 -413.91261 -889.20351 -341.81401 -1317.0768 0 1014700 -1317.0774 -1317.0774 40.798433 82.669657 22.448182 17.27746 -1317.0774 0 1014800 -1317.0774 -1317.0774 2.9142309 5.5425456 7.32936 -4.129213 -1317.0774 0 1014900 -1317.0774 -1317.0774 2.4113257 -1.0429885 2.8071359 5.4698295 -1317.0774 0 1015000 -1317.0774 -1317.0774 -0.94698616 2.1032008 -1.4423249 -3.5018344 -1317.0774 0 1015100 -1317.0774 -1317.0774 0.16829994 -0.068895416 0.29203524 0.28176 -1317.0774 0 1015200 -1317.0774 -1317.0774 0.00075641541 -0.0042212324 0.0040151045 0.0024753742 -1317.0774 0 1015287 -1317.0774 -1317.0774 2.11822e-06 -4.3284584e-05 4.7578176e-05 2.0610687e-06 -1317.0774 0 Loop time of 2.3679 on 1 procs for 779 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.99780534 -1317.07739884 -1317.07739884 Force two-norm initial, final = 12.0862 6.64949e-08 Force max component initial, final = 11.6226 4.83156e-08 Final line search alpha, max atom move = 1 4.83156e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7134 | 1.7134 | 1.7134 | 0.0 | 72.36 Neigh | 0.38846 | 0.38846 | 0.38846 | 0.0 | 16.41 Comm | 0.078007 | 0.078007 | 0.078007 | 0.0 | 3.29 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.04 Other | | 0.187 | | | 7.90 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: 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 = 222 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 : 1015287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015287 -1317.87 -1317.87 -4187.6284 159.1315 34.366532 -12756.383 -1317.87 0 1015300 -1317.9498 -1317.9498 -621.43387 -291.00005 -627.91341 -945.38815 -1317.9498 0 1015400 -1317.9697 -1317.9697 -36.140741 -368.03028 319.97634 -60.368276 -1317.9697 0 1015500 -1317.9704 -1317.9704 -100.87606 -109.35799 -152.98469 -40.285492 -1317.9704 0 1015600 -1317.9705 -1317.9705 2.315322 2.3701509 2.1279506 2.4478644 -1317.9705 0 1015700 -1317.9705 -1317.9705 1.0159935 1.0518566 0.58473107 1.4113927 -1317.9705 0 1015800 -1317.9705 -1317.9705 -0.074235314 -0.092281117 -0.33068092 0.20025609 -1317.9705 0 1015900 -1317.9705 -1317.9705 0.10496735 -0.14828228 0.25813088 0.20505346 -1317.9705 0 1016000 -1317.9705 -1317.9705 -0.0093641866 0.00059860666 -0.018000793 -0.010690373 -1317.9705 0 1016081 -1317.9705 -1317.9705 6.5004097e-05 0.00026324085 0.00050288584 -0.0005711144 -1317.9705 0 Loop time of 2.86521 on 1 procs for 794 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.86996339 -1317.97047942 -1317.97047942 Force two-norm initial, final = 13.4697 1.06534e-06 Force max component initial, final = 12.9534 5.79947e-07 Final line search alpha, max atom move = 1 5.79947e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9286 | 1.9286 | 1.9286 | 0.0 | 67.31 Neigh | 0.45198 | 0.45198 | 0.45198 | 0.0 | 15.77 Comm | 0.097332 | 0.097332 | 0.097332 | 0.0 | 3.40 Output | 0.016321 | 0.016321 | 0.016321 | 0.0 | 0.57 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.03 Other | | 0.37 | | | 12.91 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: 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 = 226 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 : 1016081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016081 -1318.8499 -1318.8499 -4537.6765 -107.01989 163.68619 -13669.696 -1318.8499 0 1016100 -1318.951 -1318.951 -1312.238 1761.5911 -2102.8142 -3595.4908 -1318.951 0 1016200 -1318.9668 -1318.9668 30.143413 -29.942072 115.1145 5.2578089 -1318.9668 0 1016300 -1318.969 -1318.969 0.91087542 -11.170224 -4.4673287 18.370179 -1318.969 0 1016400 -1318.969 -1318.969 -2.1348013 1.847161 -1.2071808 -7.0443839 -1318.969 0 1016500 -1318.969 -1318.969 -0.85836272 0.68557003 -1.6123808 -1.6482773 -1318.969 0 1016600 -1318.969 -1318.969 -4.8083264 -9.7403325 -1.8585569 -2.8260898 -1318.969 0 1016700 -1318.969 -1318.969 0.10319474 0.22076148 -0.024062923 0.11288567 -1318.969 0 1016800 -1318.969 -1318.969 0.00049027416 0.019451142 -0.012461064 -0.005519256 -1318.969 0 1016900 -1318.969 -1318.969 0.00022136262 -0.00061167534 -6.6171852e-05 0.001341935 -1318.969 0 1017000 -1318.969 -1318.969 2.0924301e-07 1.4584096e-07 4.4822256e-07 3.3665495e-08 -1318.969 0 1017055 -1318.969 -1318.969 6.2585609e-08 1.9692523e-07 3.1664031e-07 -3.2580871e-07 -1318.969 0 Loop time of 3.48474 on 1 procs for 974 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.84988956 -1318.96902586 -1318.96902586 Force two-norm initial, final = 14.4482 5.44612e-10 Force max component initial, final = 13.8727 3.30663e-10 Final line search alpha, max atom move = 1 3.30663e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4722 | 2.4722 | 2.4722 | 0.0 | 70.94 Neigh | 0.60314 | 0.60314 | 0.60314 | 0.0 | 17.31 Comm | 0.12322 | 0.12322 | 0.12322 | 0.0 | 3.54 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.03 Other | | 0.2847 | | | 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: 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 = 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 : 1017055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017055 -1319.9122 -1319.9122 -4821.4873 -578.29721 333.38982 -14219.555 -1319.9122 0 1017100 -1320.0365 -1320.0365 -776.80486 -1563.5679 180.76111 -947.60779 -1320.0365 0 1017200 -1320.0446 -1320.0446 -251.91565 -190.46824 -55.252238 -510.02647 -1320.0446 0 1017300 -1320.0447 -1320.0447 54.768713 42.602852 50.216243 71.487044 -1320.0447 0 1017400 -1320.0447 -1320.0447 0.3430958 1.0101486 -0.29086733 0.31000617 -1320.0447 0 1017500 -1320.0447 -1320.0447 0.015100357 -0.22870548 0.12988931 0.14411724 -1320.0447 0 1017575 -1320.0447 -1320.0447 0.31127228 -0.12923155 0.32426443 0.73878397 -1320.0447 0 Loop time of 1.98466 on 1 procs for 520 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 = -1319.91224454 -1320.04470973 -1320.04470973 Force two-norm initial, final = 15.053 0.000833239 Force max component initial, final = 14.4219 0.000749349 Final line search alpha, max atom move = 1 0.000749349 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3021 | 1.3021 | 1.3021 | 0.0 | 65.61 Neigh | 0.42375 | 0.42375 | 0.42375 | 0.0 | 21.35 Comm | 0.088248 | 0.088248 | 0.088248 | 0.0 | 4.45 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.03 Other | | 0.1698 | | | 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: 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 = 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 : 1017575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017575 -1321.0084 -1321.0084 -4837.9806 -1131.5516 658.53476 -14040.925 -1321.0084 0 1017600 -1321.1256 -1321.1256 -2355.3024 -1045.1057 -4024.7085 -1996.0929 -1321.1256 0 1017700 -1321.139 -1321.139 100.5337 300.48506 217.34794 -216.2319 -1321.139 0 1017800 -1321.1396 -1321.1396 77.595368 75.321851 69.072433 88.39182 -1321.1396 0 1017900 -1321.1396 -1321.1396 -6.2877219 5.9876536 -16.451902 -8.3989178 -1321.1396 0 1018000 -1321.1396 -1321.1396 -0.19537321 -0.54671138 -1.2124244 1.1730161 -1321.1396 0 1018100 -1321.1396 -1321.1396 -0.52964391 0.055676138 -2.1892331 0.54462523 -1321.1396 0 1018200 -1321.1396 -1321.1396 -0.35579217 0.27729134 -2.6140506 1.2693827 -1321.1396 0 1018300 -1321.1396 -1321.1396 0.01494558 -0.39251435 -0.12261973 0.55997083 -1321.1396 0 1018400 -1321.1396 -1321.1396 0.023018349 -0.37512334 0.35152728 0.092651112 -1321.1396 0 1018500 -1321.1396 -1321.1396 0.024488721 -0.0041169472 0.059645388 0.017937723 -1321.1396 0 1018600 -1321.1396 -1321.1396 0.00074933387 -5.0453913e-05 0.00074180083 0.0015566547 -1321.1396 0 1018608 -1321.1396 -1321.1396 -0.0069518429 -0.0092637966 -0.0078534731 -0.0037382592 -1321.1396 0 Loop time of 3.23533 on 1 procs for 1033 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.00837506 -1321.13957656 -1321.13957656 Force two-norm initial, final = 14.921 1.29929e-05 Force max component initial, final = 14.2317 9.38301e-06 Final line search alpha, max atom move = 1 9.38301e-06 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.248 | 2.248 | 2.248 | 0.0 | 69.48 Neigh | 0.61141 | 0.61141 | 0.61141 | 0.0 | 18.90 Comm | 0.09705 | 0.09705 | 0.09705 | 0.0 | 3.00 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.04 Other | | 0.2774 | | | 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: 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 = 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 : 1018608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018608 -1322.0475 -1322.0475 -4537.0339 -1851.4582 1092.5967 -12852.24 -1322.0475 0 1018700 -1322.1576 -1322.1576 -522.51771 -559.10585 -848.23105 -160.21623 -1322.1576 0 1018800 -1322.1588 -1322.1588 -152.3149 -79.597871 -326.17583 -51.171004 -1322.1588 0 1018900 -1322.1588 -1322.1588 1.5838412 4.935757 -4.5603286 4.3760952 -1322.1588 0 1019000 -1322.1588 -1322.1588 -9.4448168 -1.3588346 -17.266668 -9.7089481 -1322.1588 0 1019100 -1322.1588 -1322.1588 -2.3143385 -11.162393 2.4461398 1.7732381 -1322.1588 0 1019200 -1322.1588 -1322.1588 -0.35318162 -1.2441669 0.0070368113 0.17758524 -1322.1588 0 1019300 -1322.1588 -1322.1588 0.0029545598 0.0022222234 0.0091605777 -0.0025191217 -1322.1588 0 1019400 -1322.1588 -1322.1588 -1.3125039e-05 -8.7563837e-07 -6.8521008e-06 -3.1647378e-05 -1322.1588 0 1019500 -1322.1588 -1322.1588 -1.1420278e-07 -2.2341389e-08 -2.1410973e-07 -1.0615721e-07 -1322.1588 0 1019508 -1322.1588 -1322.1588 -3.5634158e-09 -3.0035534e-09 6.0372162e-09 -1.372391e-08 -1322.1588 0 Loop time of 3.17532 on 1 procs for 900 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 = -1322.04748257 -1322.15882426 -1322.15882426 Force two-norm initial, final = 13.7857 5.16703e-11 Force max component initial, final = 13.0191 1.46193e-11 Final line search alpha, max atom move = 1 1.46193e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2199 | 2.2199 | 2.2199 | 0.0 | 69.91 Neigh | 0.45005 | 0.45005 | 0.45005 | 0.0 | 14.17 Comm | 0.17167 | 0.17167 | 0.17167 | 0.0 | 5.41 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.016674 | 0.016674 | 0.016674 | 0.0 | 0.53 Other | | 0.3168 | | | 9.98 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: 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 = 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 : 1019508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019508 -1322.9077 -1322.9077 -3691.5773 -2568.6293 1741.4305 -10247.533 -1322.9077 0 1019600 -1322.9781 -1322.9781 -188.18324 -70.623242 34.276168 -528.20265 -1322.9781 0 1019700 -1322.9786 -1322.9786 -5.3453397 39.772808 -35.311606 -20.497221 -1322.9786 0 1019800 -1322.9786 -1322.9786 2.195716 3.2946284 1.6503017 1.642218 -1322.9786 0 1019900 -1322.9786 -1322.9786 -1.5690419 -2.557668 -0.069430463 -2.0800271 -1322.9786 0 1020000 -1322.9786 -1322.9786 -0.115022 -0.12127525 -0.084998219 -0.13879252 -1322.9786 0 1020100 -1322.9786 -1322.9786 0.13702467 0.08546809 0.081586205 0.2440197 -1322.9786 0 1020148 -1322.9786 -1322.9786 8.4118787e-05 -0.0080159392 -0.0020762835 0.010344579 -1322.9786 0 Loop time of 2.28885 on 1 procs for 640 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.90773029 -1322.97862324 -1322.97862324 Force two-norm initial, final = 11.3116 1.72583e-05 Force max component initial, final = 10.375 1.04744e-05 Final line search alpha, max atom move = 1 1.04744e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6514 | 1.6514 | 1.6514 | 0.0 | 72.15 Neigh | 0.38768 | 0.38768 | 0.38768 | 0.0 | 16.94 Comm | 0.060467 | 0.060467 | 0.060467 | 0.0 | 2.64 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.03 Other | | 0.1884 | | | 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: 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 = 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 : 1020148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020148 -1323.4574 -1323.4574 -2508.7566 -3364.3135 2406.4856 -6568.4419 -1323.4574 0 1020200 -1323.4834 -1323.4834 -48.258005 238.41449 -261.36929 -121.81921 -1323.4834 0 1020300 -1323.4851 -1323.4851 -46.826843 -74.134681 12.629497 -78.975344 -1323.4851 0 1020400 -1323.4852 -1323.4852 -0.87147817 -0.46296636 -1.8976533 -0.2538149 -1323.4852 0 1020500 -1323.4852 -1323.4852 -0.31458707 1.3104196 -0.88812032 -1.3660605 -1323.4852 0 1020600 -1323.4852 -1323.4852 -0.027476039 -0.03623653 -0.010178695 -0.036012893 -1323.4852 0 1020700 -1323.4852 -1323.4852 -0.0006609862 -0.00083116851 -0.0028584458 0.0017066557 -1323.4852 0 1020800 -1323.4852 -1323.4852 -0.00016956875 -0.0001979155 -9.3716729e-05 -0.00021707403 -1323.4852 0 1020900 -1323.4852 -1323.4852 4.686586e-07 1.7455012e-05 -2.7573784e-05 1.1524748e-05 -1323.4852 0 1020978 -1323.4852 -1323.4852 4.8918709e-09 2.2198868e-07 -1.6928175e-08 -1.9038489e-07 -1323.4852 0 Loop time of 2.85474 on 1 procs for 830 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.45736999 -1323.48515569 -1323.48515569 Force two-norm initial, final = 8.11684 3.87473e-10 Force max component initial, final = 6.6474 2.24633e-10 Final line search alpha, max atom move = 1 2.24633e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1739 | 2.1739 | 2.1739 | 0.0 | 76.15 Neigh | 0.32093 | 0.32093 | 0.32093 | 0.0 | 11.24 Comm | 0.101 | 0.101 | 0.101 | 0.0 | 3.54 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.04 Other | | 0.2577 | | | 9.03 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 = 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 : 1020978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020978 -1323.6274 -1323.6274 -709.97638 -3454.3575 3157.2118 -1832.7835 -1323.6274 0 1021000 -1323.6301 -1323.6301 51.289867 62.748391 155.59368 -64.472468 -1323.6301 0 1021100 -1323.6303 -1323.6303 -30.324859 -7.1086157 -8.3398021 -75.52616 -1323.6303 0 1021200 -1323.6303 -1323.6303 -1.4795995 -1.346811 -1.3908994 -1.701088 -1323.6303 0 1021300 -1323.6303 -1323.6303 -0.78564704 0.90495685 -1.77413 -1.4877679 -1323.6303 0 1021400 -1323.6303 -1323.6303 -0.43511837 -0.38820519 -0.33048094 -0.58666899 -1323.6303 0 1021500 -1323.6303 -1323.6303 -0.011229608 -0.01506673 -0.0098784402 -0.0087436537 -1323.6303 0 1021600 -1323.6303 -1323.6303 -0.0023076601 -0.006009138 -0.0009241176 1.0275193e-05 -1323.6303 0 1021690 -1323.6303 -1323.6303 -9.8608429e-05 2.070483e-05 -4.7852202e-05 -0.00026867791 -1323.6303 0 Loop time of 2.35502 on 1 procs for 712 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.62740635 -1323.6303457 -1323.6303457 Force two-norm initial, final = 5.11909 1.2829e-06 Force max component initial, final = 3.49499 2.71843e-07 Final line search alpha, max atom move = 1 2.71843e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.747 | 1.747 | 1.747 | 0.0 | 74.18 Neigh | 0.24294 | 0.24294 | 0.24294 | 0.0 | 10.32 Comm | 0.060012 | 0.060012 | 0.060012 | 0.0 | 2.55 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.013497 | 0.013497 | 0.013497 | 0.0 | 0.57 Other | | 0.2915 | | | 12.38 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: 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 = 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 : 1021690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021690 -1323.4568 -1323.4568 831.44523 -3379.2143 3578.8504 2294.6995 -1323.4568 0 1021700 -1323.4599 -1323.4599 -296.10074 -481.87895 287.83869 -694.26197 -1323.4599 0 1021800 -1323.4608 -1323.4608 -15.713896 1.3888779 -33.026646 -15.503919 -1323.4608 0 1021900 -1323.4609 -1323.4609 5.4067956 11.126435 3.5312399 1.5627114 -1323.4609 0 1022000 -1323.4609 -1323.4609 -0.31422074 -0.81383782 1.1302837 -1.2591082 -1323.4609 0 1022100 -1323.4609 -1323.4609 0.36308209 0.20987986 -0.055919756 0.93528616 -1323.4609 0 1022200 -1323.4609 -1323.4609 -0.12929418 0.063343614 -0.49162575 0.0403996 -1323.4609 0 1022300 -1323.4609 -1323.4609 0.050673141 -0.18036621 0.20325099 0.12913465 -1323.4609 0 1022400 -1323.4609 -1323.4609 -0.24781484 -0.58115572 0.037372276 -0.19966109 -1323.4609 0 1022500 -1323.4609 -1323.4609 5.6959561e-05 2.5672137e-05 0.0001386249 6.5816461e-06 -1323.4609 0 1022600 -1323.4609 -1323.4609 4.5522659e-07 1.401322e-06 3.2307519e-07 -3.5871739e-07 -1323.4609 0 1022618 -1323.4609 -1323.4609 4.7445037e-07 -4.379921e-07 5.7969364e-07 1.2816496e-06 -1323.4609 0 Loop time of 2.68318 on 1 procs for 928 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.45679061 -1323.46086267 -1323.46086267 Force two-norm initial, final = 5.54382 1.50809e-09 Force max component initial, final = 3.6207 1.2966e-09 Final line search alpha, max atom move = 1 1.2966e-09 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1106 | 2.1106 | 2.1106 | 0.0 | 78.66 Neigh | 0.2682 | 0.2682 | 0.2682 | 0.0 | 10.00 Comm | 0.074816 | 0.074816 | 0.074816 | 0.0 | 2.79 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.04 Other | | 0.2282 | | | 8.51 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: 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 = 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 : 1022618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022618 -1323.0704 -1323.0704 1980.4441 -2986.4026 3731.1581 5196.5768 -1323.0704 0 1022700 -1323.0866 -1323.0866 -2.5251602 77.357764 63.555705 -148.48895 -1323.0866 0 1022800 -1323.0868 -1323.0868 22.28988 24.415738 -18.412362 60.866262 -1323.0868 0 1022900 -1323.0868 -1323.0868 3.1029532 4.5545752 1.4444421 3.3098422 -1323.0868 0 1023000 -1323.0868 -1323.0868 -0.11687218 -0.1203481 -0.14785802 -0.082410422 -1323.0868 0 1023100 -1323.0868 -1323.0868 -0.0024081391 -0.002250845 -0.0026644501 -0.0023091223 -1323.0868 0 1023200 -1323.0868 -1323.0868 -8.4783327e-05 -0.00037115367 0.00022343867 -0.00010663499 -1323.0868 0 1023300 -1323.0868 -1323.0868 -2.3202553e-05 -3.0176989e-06 -4.5404908e-05 -2.1185052e-05 -1323.0868 0 1023400 -1323.0868 -1323.0868 -1.2021467e-07 2.1047341e-07 8.6355211e-08 -6.5747264e-07 -1323.0868 0 1023424 -1323.0868 -1323.0868 3.7147405e-07 5.0377166e-07 2.8943135e-07 3.2121913e-07 -1323.0868 0 Loop time of 2.10761 on 1 procs for 806 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.07044448 -1323.0868089 -1323.0868089 Force two-norm initial, final = 7.3319 6.76443e-10 Force max component initial, final = 5.25775 5.0992e-10 Final line search alpha, max atom move = 1 5.0992e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6149 | 1.6149 | 1.6149 | 0.0 | 76.62 Neigh | 0.21079 | 0.21079 | 0.21079 | 0.0 | 10.00 Comm | 0.11336 | 0.11336 | 0.11336 | 0.0 | 5.38 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.05 Other | | 0.1674 | | | 7.94 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 = 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 : 1023424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023424 -1322.5998 -1322.5998 2433.4227 -2528.5549 3345.0696 6483.7534 -1322.5998 0 1023500 -1322.6237 -1322.6237 -120.18274 -265.271 150.63682 -245.91404 -1322.6237 0 1023600 -1322.6243 -1322.6243 -6.4035282 -28.675855 -8.8312803 18.29655 -1322.6243 0 1023700 -1322.6243 -1322.6243 -36.623066 -55.263047 -23.549434 -31.056716 -1322.6243 0 1023800 -1322.6243 -1322.6243 0.87651589 0.46354814 1.3446214 0.82137811 -1322.6243 0 1023900 -1322.6243 -1322.6243 -0.78300264 -0.91270582 -1.202955 -0.23334708 -1322.6243 0 1023962 -1322.6243 -1322.6243 -0.1892347 -0.17602316 -0.36276536 -0.028915582 -1322.6243 0 Loop time of 1.39616 on 1 procs for 538 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.59980366 -1322.62434293 -1322.62434293 Force two-norm initial, final = 8.08146 0.000432713 Force max component initial, final = 6.56133 0.000367145 Final line search alpha, max atom move = 1 0.000367145 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93326 | 0.93326 | 0.93326 | 0.0 | 66.84 Neigh | 0.2918 | 0.2918 | 0.2918 | 0.0 | 20.90 Comm | 0.038661 | 0.038661 | 0.038661 | 0.0 | 2.77 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.04 Other | | 0.1317 | | | 9.43 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: 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 = 159 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 : 1023962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023962 -1322.1363 -1322.1363 2463.1337 -2086.1627 2859.2441 6616.3196 -1322.1363 0 1024000 -1322.1594 -1322.1594 199.2718 -99.829964 326.89794 370.74743 -1322.1594 0 1024100 -1322.1607 -1322.1607 3.3546799 4.3676655 -4.3633733 10.059747 -1322.1607 0 1024200 -1322.1608 -1322.1608 3.7552181 5.0654842 8.5954098 -2.3952397 -1322.1608 0 1024300 -1322.1608 -1322.1608 0.91867592 6.7578078 -4.8913042 0.88952415 -1322.1608 0 1024400 -1322.1608 -1322.1608 1.1166432 -0.15794453 1.9924379 1.5154361 -1322.1608 0 1024500 -1322.1608 -1322.1608 -0.30343062 -0.14608839 -0.2550744 -0.50912907 -1322.1608 0 1024505 -1322.1608 -1322.1608 0.14746137 -0.30581423 0.55691615 0.19128219 -1322.1608 0 Loop time of 1.94968 on 1 procs for 543 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.13628062 -1322.16080608 -1322.16080608 Force two-norm initial, final = 7.87283 0.000774617 Force max component initial, final = 6.69705 0.000563798 Final line search alpha, max atom move = 1 0.000563798 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.331 | 1.331 | 1.331 | 0.0 | 68.27 Neigh | 0.37691 | 0.37691 | 0.37691 | 0.0 | 19.33 Comm | 0.083242 | 0.083242 | 0.083242 | 0.0 | 4.27 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.04 Other | | 0.1576 | | | 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: 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 = 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 : 1024505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024505 -1321.7338 -1321.7338 2192.2777 -1576.1462 2335.8676 5817.1118 -1321.7338 0 1024600 -1321.7526 -1321.7526 31.669257 286.75547 6.4623621 -198.21006 -1321.7526 0 1024700 -1321.7528 -1321.7528 3.6520364 13.793008 -13.514052 10.677154 -1321.7528 0 1024800 -1321.7528 -1321.7528 -1.1609803 -3.7737734 5.8213613 -5.5305288 -1321.7528 0 1024900 -1321.7528 -1321.7528 0.5007333 0.55723972 0.28569378 0.65926641 -1321.7528 0 1025000 -1321.7528 -1321.7528 -0.58329802 -0.11850598 -0.38620058 -1.2451875 -1321.7528 0 1025100 -1321.7528 -1321.7528 -0.14027161 -0.22836929 -0.062513457 -0.12993209 -1321.7528 0 1025200 -1321.7528 -1321.7528 -0.2458534 -0.14522556 -0.27993466 -0.31239997 -1321.7528 0 1025300 -1321.7528 -1321.7528 -0.00019210685 -0.00051465468 0.00051534707 -0.00057701295 -1321.7528 0 1025400 -1321.7528 -1321.7528 -1.9839381e-06 -4.4849624e-06 -6.8014829e-06 5.3346309e-06 -1321.7528 0 1025500 -1321.7528 -1321.7528 -6.5304078e-08 2.5546423e-07 2.1399713e-07 -6.6537359e-07 -1321.7528 0 1025533 -1321.7528 -1321.7528 -8.9840484e-09 -3.6861017e-08 -1.2609611e-08 2.2518484e-08 -1321.7528 0 Loop time of 3.25565 on 1 procs for 1028 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.73375979 -1321.75280069 -1321.75280069 Force two-norm initial, final = 6.79293 8.92398e-11 Force max component initial, final = 5.88949 3.73311e-11 Final line search alpha, max atom move = 1 3.73311e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4472 | 2.4472 | 2.4472 | 0.0 | 75.17 Neigh | 0.37051 | 0.37051 | 0.37051 | 0.0 | 11.38 Comm | 0.10651 | 0.10651 | 0.10651 | 0.0 | 3.27 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 0.05 Other | | 0.3296 | | | 10.12 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: 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 = 165 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025533 -1321.4208 -1321.4208 1676.6411 -1163.5388 1674.7807 4518.6815 -1321.4208 0 1025600 -1321.4321 -1321.4321 -48.143295 -234.2908 78.197371 11.663547 -1321.4321 0 1025700 -1321.4324 -1321.4324 18.492288 2.3546895 14.18855 38.933625 -1321.4324 0 1025800 -1321.4324 -1321.4324 0.36730571 1.9269054 -1.9544546 1.1294663 -1321.4324 0 1025900 -1321.4324 -1321.4324 1.4791776 0.96622778 3.1158284 0.35547655 -1321.4324 0 1026000 -1321.4324 -1321.4324 -0.113125 -0.49174519 -0.078291457 0.23066165 -1321.4324 0 1026100 -1321.4324 -1321.4324 -0.20255584 -0.12218073 -0.15714534 -0.32834146 -1321.4324 0 1026200 -1321.4324 -1321.4324 -0.0072447591 -0.071511526 0.0018082168 0.047969032 -1321.4324 0 1026300 -1321.4324 -1321.4324 0.01608439 0.024572222 0.023391856 0.00028909254 -1321.4324 0 1026400 -1321.4324 -1321.4324 0.0039626164 0.015468893 0.010035633 -0.013616677 -1321.4324 0 1026500 -1321.4324 -1321.4324 0.00083735387 0.0029356268 0.0015375845 -0.0019611496 -1321.4324 0 1026600 -1321.4324 -1321.4324 -0.0014499708 -0.0013930986 -0.0025662495 -0.0003905642 -1321.4324 0 1026687 -1321.4324 -1321.4324 -4.4444325e-07 -1.857588e-06 1.2821757e-06 -7.5791741e-07 -1321.4324 0 Loop time of 2.65285 on 1 procs for 1154 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.4207751 -1321.43242074 -1321.43242074 Force two-norm initial, final = 5.21686 2.42101e-09 Force max component initial, final = 4.57589 1.88154e-09 Final line search alpha, max atom move = 1 1.88154e-09 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0158 | 2.0158 | 2.0158 | 0.0 | 75.99 Neigh | 0.3047 | 0.3047 | 0.3047 | 0.0 | 11.49 Comm | 0.092932 | 0.092932 | 0.092932 | 0.0 | 3.50 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.05 Other | | 0.2378 | | | 8.96 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: 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 = 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 : 1026687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026687 -1321.2127 -1321.2127 1161.1798 -695.64486 1124.1717 3055.0125 -1321.2127 0 1026700 -1321.217 -1321.217 150.62988 29.246849 287.27888 135.36392 -1321.217 0 1026800 -1321.218 -1321.218 -4.9647298 -1.4889296 -20.143719 6.7384592 -1321.218 0 1026900 -1321.218 -1321.218 2.3909033 1.4876086 8.0456796 -2.3605782 -1321.218 0 1027000 -1321.218 -1321.218 -1.4565538 -6.0022802 3.4920431 -1.8594244 -1321.218 0 1027100 -1321.218 -1321.218 -0.33858202 1.5615396 -1.9556326 -0.62165308 -1321.218 0 1027200 -1321.218 -1321.218 0.10060313 0.18751617 -0.067407527 0.18170075 -1321.218 0 1027220 -1321.218 -1321.218 0.14620482 0.20430551 -0.091516106 0.32582506 -1321.218 0 Loop time of 1.24503 on 1 procs for 533 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 = -1321.2127243 -1321.21802437 -1321.21802437 Force two-norm initial, final = 3.50173 0.000407101 Force max component initial, final = 3.09422 0.000330002 Final line search alpha, max atom move = 1 0.000330002 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94539 | 0.94539 | 0.94539 | 0.0 | 75.93 Neigh | 0.13907 | 0.13907 | 0.13907 | 0.0 | 11.17 Comm | 0.0779 | 0.0779 | 0.0779 | 0.0 | 6.26 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.05 Other | | 0.08193 | | | 6.58 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: 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 = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027220 -1321.1176 -1321.1176 530.39406 -366.17142 521.58723 1435.7664 -1321.1176 0 1027300 -1321.1187 -1321.1187 -28.216144 -40.308613 -41.180017 -3.159802 -1321.1187 0 1027400 -1321.1188 -1321.1188 -2.1048884 -1.6219633 -3.062344 -1.6303579 -1321.1188 0 1027500 -1321.1188 -1321.1188 -0.41504095 -0.63678353 -0.067763779 -0.54057552 -1321.1188 0 1027600 -1321.1188 -1321.1188 0.0087943462 0.081997069 -0.038889025 -0.016725005 -1321.1188 0 1027634 -1321.1188 -1321.1188 0.041009052 0.062130134 0.048308728 0.012588293 -1321.1188 0 Loop time of 0.722648 on 1 procs for 414 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 = -1321.11760988 -1321.11877906 -1321.11877906 Force two-norm initial, final = 1.65098 0.000125946 Force max component initial, final = 1.45436 6.29395e-05 Final line search alpha, max atom move = 1 6.29395e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51014 | 0.51014 | 0.51014 | 0.0 | 70.59 Neigh | 0.1218 | 0.1218 | 0.1218 | 0.0 | 16.85 Comm | 0.02819 | 0.02819 | 0.02819 | 0.0 | 3.90 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.06 Other | | 0.06199 | | | 8.58 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: 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 = 112 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 : 1027634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027634 -1321.1366 -1321.1366 -104.32953 14.265205 -87.243533 -240.01025 -1321.1366 0 1027700 -1321.1366 -1321.1366 2.631716 -5.7535251 9.4104057 4.2382674 -1321.1366 0 1027800 -1321.1366 -1321.1366 0.023033002 0.74136121 1.6752234 -2.3474856 -1321.1366 0 1027900 -1321.1366 -1321.1366 0.073242842 0.089888563 0.051485447 0.078354515 -1321.1366 0 1028000 -1321.1366 -1321.1366 0.00088535981 8.815734e-05 0.0019407456 0.00062717646 -1321.1366 0 1028100 -1321.1366 -1321.1366 2.6924517e-06 6.1440662e-06 8.6961408e-06 -6.7628519e-06 -1321.1366 0 1028182 -1321.1366 -1321.1366 2.3365917e-08 6.7769613e-08 9.147634e-08 -8.9148201e-08 -1321.1366 0 Loop time of 1.1872 on 1 procs for 548 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.13660689 -1321.1366371 -1321.1366371 Force two-norm initial, final = 0.26795 2.39934e-10 Force max component initial, final = 0.243133 9.26655e-11 Final line search alpha, max atom move = 1 9.26655e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92398 | 0.92398 | 0.92398 | 0.0 | 77.83 Neigh | 0.10999 | 0.10999 | 0.10999 | 0.0 | 9.26 Comm | 0.03944 | 0.03944 | 0.03944 | 0.0 | 3.32 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.05 Other | | 0.113 | | | 9.52 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: 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 = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028182 -1321.2696 -1321.2696 -701.63203 394.15824 -641.52822 -1857.5261 -1321.2696 0 1028200 -1321.2713 -1321.2713 2.0117435 -37.992599 52.432105 -8.4042763 -1321.2713 0 1028300 -1321.2716 -1321.2716 -9.0832427 -13.640233 -13.532764 -0.076730798 -1321.2716 0 1028400 -1321.2716 -1321.2716 0.85101453 1.7786913 -4.5554701 5.3298224 -1321.2716 0 1028500 -1321.2716 -1321.2716 -0.062770388 -0.10243512 -0.035595405 -0.050280636 -1321.2716 0 1028600 -1321.2716 -1321.2716 -0.0024593816 -0.00029296558 7.6015606e-05 -0.0071611949 -1321.2716 0 1028700 -1321.2716 -1321.2716 -0.001515317 -0.0020139042 -0.0012210608 -0.0013109859 -1321.2716 0 1028800 -1321.2716 -1321.2716 -1.448003e-07 -1.3257762e-06 1.2018691e-06 -3.1049378e-07 -1321.2716 0 1028844 -1321.2716 -1321.2716 2.2522772e-05 2.2339125e-05 2.7963132e-05 1.7266057e-05 -1321.2716 0 Loop time of 1.27928 on 1 procs for 662 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 = -1321.2696054 -1321.27158877 -1321.27158877 Force two-norm initial, final = 2.1065 4.03727e-08 Force max component initial, final = 1.88167 2.83248e-08 Final line search alpha, max atom move = 1 2.83248e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91497 | 0.91497 | 0.91497 | 0.0 | 71.52 Neigh | 0.18961 | 0.18961 | 0.18961 | 0.0 | 14.82 Comm | 0.042153 | 0.042153 | 0.042153 | 0.0 | 3.30 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.06 Other | | 0.1316 | | | 10.28 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: 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 = 142 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028844 -1321.5128 -1321.5128 -1175.4626 914.806 -1165.521 -3275.6727 -1321.5128 0 1028900 -1321.519 -1321.519 -104.14361 102.51642 -113.75293 -301.19433 -1321.519 0 1029000 -1321.5193 -1321.5193 -3.1288576 -0.84991566 -2.0025664 -6.5340906 -1321.5193 0 1029100 -1321.5193 -1321.5193 1.6831728 0.48591137 0.47779607 4.0858108 -1321.5193 0 1029200 -1321.5193 -1321.5193 0.10270289 -0.89448273 0.83087852 0.37171288 -1321.5193 0 1029300 -1321.5193 -1321.5193 -0.10452071 -0.632109 0.18348281 0.13506406 -1321.5193 0 1029378 -1321.5193 -1321.5193 -0.024484473 -0.42206953 0.29111431 0.057501797 -1321.5193 0 Loop time of 1.71655 on 1 procs for 534 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 = -1321.51281261 -1321.5193457 -1321.5193457 Force two-norm initial, final = 3.78137 0.000716148 Force max component initial, final = 3.318 0.00042745 Final line search alpha, max atom move = 1 0.00042745 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2378 | 1.2378 | 1.2378 | 0.0 | 72.11 Neigh | 0.23547 | 0.23547 | 0.23547 | 0.0 | 13.72 Comm | 0.075022 | 0.075022 | 0.075022 | 0.0 | 4.37 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.04 Other | | 0.1675 | | | 9.76 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: 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 = 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 : 1029378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029378 -1321.8567 -1321.8567 -1728.2207 1153.8765 -1714.1727 -4624.3659 -1321.8567 0 1029400 -1321.8682 -1321.8682 -457.04378 -848.51628 -21.822884 -500.79219 -1321.8682 0 1029500 -1321.8697 -1321.8697 -5.0568572 -7.870338 -1.5297083 -5.7705252 -1321.8697 0 1029600 -1321.8697 -1321.8697 1.8132211 1.8809089 2.0519455 1.506809 -1321.8697 0 1029700 -1321.8697 -1321.8697 -1.3834457 -2.4363745 2.7528076 -4.4667703 -1321.8697 0 1029800 -1321.8697 -1321.8697 -0.093633824 -0.28588445 0.062459886 -0.057476908 -1321.8697 0 1029900 -1321.8697 -1321.8697 -0.004378138 -0.0063299966 -0.01652193 0.009717513 -1321.8697 0 1029937 -1321.8697 -1321.8697 0.0036695552 0.0026595242 0.00051994706 0.0078291943 -1321.8697 0 Loop time of 1.1402 on 1 procs for 559 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 = -1321.85666876 -1321.86974303 -1321.86974303 Force two-norm initial, final = 5.32493 1.3165e-05 Force max component initial, final = 4.68353 7.92959e-06 Final line search alpha, max atom move = 1 7.92959e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80079 | 0.80079 | 0.80079 | 0.0 | 70.23 Neigh | 0.15367 | 0.15367 | 0.15367 | 0.0 | 13.48 Comm | 0.03716 | 0.03716 | 0.03716 | 0.0 | 3.26 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.05 Other | | 0.1478 | | | 12.97 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: 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 = 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 : 1029937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029937 -1322.2814 -1322.2814 -2059.1149 1593.3264 -2214.2136 -5556.4575 -1322.2814 0 1030000 -1322.3003 -1322.3003 -155.43461 122.84109 -275.40342 -313.74149 -1322.3003 0 1030100 -1322.3009 -1322.3009 5.7706359 8.9072863 -6.2820245 14.686646 -1322.3009 0 1030200 -1322.3009 -1322.3009 10.693372 0.17246462 -15.165337 47.072988 -1322.3009 0 1030300 -1322.3009 -1322.3009 -2.485934 1.3291933 -0.40369334 -8.3833019 -1322.3009 0 1030400 -1322.3009 -1322.3009 0.56751022 1.2495959 0.2170201 0.23591466 -1322.3009 0 1030500 -1322.3009 -1322.3009 -0.44019344 -0.0004925357 -0.78525101 -0.53483678 -1322.3009 0 1030600 -1322.3009 -1322.3009 -0.064621515 -0.24149118 -0.1085289 0.15615553 -1322.3009 0 1030700 -1322.3009 -1322.3009 -0.020416561 -0.01037834 -0.010554095 -0.040317247 -1322.3009 0 1030800 -1322.3009 -1322.3009 -5.1708605e-05 -0.0009678359 -0.00062775787 0.0014404679 -1322.3009 0 1030900 -1322.3009 -1322.3009 0.00021901063 0.00023273873 0.00022234048 0.0002019527 -1322.3009 0 1031000 -1322.3009 -1322.3009 2.3075246e-06 2.3205525e-06 5.1498893e-06 -5.4786789e-07 -1322.3009 0 1031100 -1322.3009 -1322.3009 8.3910816e-08 -2.3277638e-07 2.9977974e-07 1.8472909e-07 -1322.3009 0 1031139 -1322.3009 -1322.3009 1.3135084e-07 2.2201427e-08 1.4813842e-07 2.2371268e-07 -1322.3009 0 Loop time of 3.96428 on 1 procs for 1202 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.28137586 -1322.30090386 -1322.30090386 Force two-norm initial, final = 6.50522 2.80231e-10 Force max component initial, final = 5.6265 2.26542e-10 Final line search alpha, max atom move = 1 2.26542e-10 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.156 | 3.156 | 3.156 | 0.0 | 79.61 Neigh | 0.44141 | 0.44141 | 0.44141 | 0.0 | 11.13 Comm | 0.091693 | 0.091693 | 0.091693 | 0.0 | 2.31 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.01 Modify | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 0.04 Other | | 0.2734 | | | 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: 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 = 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 : 1031139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031139 -1322.751 -1322.751 -2275.9042 2001.3456 -2699.7272 -6129.3309 -1322.751 0 1031200 -1322.774 -1322.774 91.29227 298.58987 65.329461 -90.042516 -1322.774 0 1031300 -1322.7746 -1322.7746 8.4490759 77.800769 8.0375299 -60.491071 -1322.7746 0 1031400 -1322.7746 -1322.7746 1.3039756 -0.60826382 -0.47638251 4.9965732 -1322.7746 0 1031500 -1322.7746 -1322.7746 3.2607659 8.9244525 12.346043 -11.488198 -1322.7746 0 1031600 -1322.7746 -1322.7746 0.66564869 0.97239674 -0.21252801 1.2370773 -1322.7746 0 1031700 -1322.7746 -1322.7746 0.36670616 1.5105739 0.053548535 -0.46400399 -1322.7746 0 1031800 -1322.7746 -1322.7746 0.077594188 0.25146155 -0.099777242 0.081098251 -1322.7746 0 1031900 -1322.7746 -1322.7746 0.019112092 0.017400887 0.029752141 0.010183247 -1322.7746 0 1032000 -1322.7746 -1322.7746 0.0019755914 0.0035252269 -0.0011128068 0.0035143543 -1322.7746 0 1032019 -1322.7746 -1322.7746 -0.00015507341 -0.0013683037 0.0021351857 -0.0012321022 -1322.7746 0 Loop time of 3.23658 on 1 procs for 880 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.75096086 -1322.77463944 -1322.77463944 Force two-norm initial, final = 7.32819 2.86936e-06 Force max component initial, final = 6.20523 2.1613e-06 Final line search alpha, max atom move = 1 2.1613e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3398 | 2.3398 | 2.3398 | 0.0 | 72.29 Neigh | 0.51878 | 0.51878 | 0.51878 | 0.0 | 16.03 Comm | 0.13811 | 0.13811 | 0.13811 | 0.0 | 4.27 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.03 Other | | 0.2386 | | | 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: 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 = 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 : 1032019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032019 -1323.2052 -1323.2052 -2125.1074 2458.0977 -3117.7228 -5715.6971 -1323.2052 0 1032100 -1323.2262 -1323.2262 -120.58584 -241.83704 93.714992 -213.63546 -1323.2262 0 1032200 -1323.2267 -1323.2267 -13.6435 -43.061679 -6.8030908 8.9342714 -1323.2267 0 1032300 -1323.2267 -1323.2267 -8.4344424 5.4019597 -15.78749 -14.917797 -1323.2267 0 1032400 -1323.2268 -1323.2268 -0.36973941 -2.5228194 -0.63072552 2.0443267 -1323.2268 0 1032500 -1323.2268 -1323.2268 0.79436851 0.89075242 1.1702251 0.32212805 -1323.2268 0 1032600 -1323.2268 -1323.2268 -0.002102051 -0.011875866 0.014550014 -0.0089803006 -1323.2268 0 1032700 -1323.2268 -1323.2268 -0.0010259166 -0.0011214518 -0.00038695133 -0.0015693468 -1323.2268 0 1032800 -1323.2268 -1323.2268 2.9879902e-06 4.8300588e-06 7.0739178e-07 3.4265199e-06 -1323.2268 0 1032826 -1323.2268 -1323.2268 -3.3376427e-06 -3.1903706e-06 -4.4338689e-06 -2.3886884e-06 -1323.2268 0 Loop time of 2.80981 on 1 procs for 807 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.20523153 -1323.22675137 -1323.22675137 Force two-norm initial, final = 7.27398 6.06357e-09 Force max component initial, final = 5.78506 4.48735e-09 Final line search alpha, max atom move = 1 4.48735e-09 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0532 | 2.0532 | 2.0532 | 0.0 | 73.07 Neigh | 0.35216 | 0.35216 | 0.35216 | 0.0 | 12.53 Comm | 0.11061 | 0.11061 | 0.11061 | 0.0 | 3.94 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.04 Other | | 0.2927 | | | 10.42 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: 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 = 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 : 1032826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032826 -1323.5472 -1323.5472 -1566.9518 2922.8135 -3390.694 -4232.975 -1323.5472 0 1032900 -1323.5593 -1323.5593 -2.7706388 -1.580345 -2.623738 -4.1078335 -1323.5593 0 1033000 -1323.5595 -1323.5595 2.4156428 5.2786304 13.486823 -11.518525 -1323.5595 0 1033100 -1323.5595 -1323.5595 -0.14647332 -1.0143336 0.43268091 0.14223274 -1323.5595 0 1033200 -1323.5595 -1323.5595 -0.89698778 -0.24994628 -1.3312555 -1.1097616 -1323.5595 0 1033254 -1323.5595 -1323.5595 -0.024462543 0.011171799 -0.021149251 -0.063410177 -1323.5595 0 Loop time of 1.16008 on 1 procs for 428 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.54722627 -1323.55948278 -1323.55948278 Force two-norm initial, final = 6.37984 0.000146455 Force max component initial, final = 4.28341 6.41689e-05 Final line search alpha, max atom move = 1 6.41689e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82323 | 0.82323 | 0.82323 | 0.0 | 70.96 Neigh | 0.16605 | 0.16605 | 0.16605 | 0.0 | 14.31 Comm | 0.059212 | 0.059212 | 0.059212 | 0.0 | 5.10 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.05 Other | | 0.1109 | | | 9.56 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 = 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 : 1033254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033254 -1323.653 -1323.653 -442.8137 3352.6957 -3425.4427 -1255.6941 -1323.653 0 1033300 -1323.6548 -1323.6548 12.883826 137.29631 -107.17916 8.5343308 -1323.6548 0 1033400 -1323.6549 -1323.6549 19.684337 45.329967 12.269011 1.4540344 -1323.6549 0 1033500 -1323.6549 -1323.6549 0.34194165 -4.3072292 1.9742587 3.3587955 -1323.6549 0 1033600 -1323.6549 -1323.6549 0.22228935 -0.16152721 0.56352844 0.26486682 -1323.6549 0 1033700 -1323.6549 -1323.6549 0.030347564 0.22784657 0.02227347 -0.15907734 -1323.6549 0 1033712 -1323.6549 -1323.6549 0.045489538 0.0090324056 0.012626714 0.1148095 -1323.6549 0 Loop time of 1.6427 on 1 procs for 458 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 = -1323.65301134 -1323.65488902 -1323.65488902 Force two-norm initial, final = 5.02942 0.000190506 Force max component initial, final = 3.46571 0.000116161 Final line search alpha, max atom move = 1 0.000116161 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2315 | 1.2315 | 1.2315 | 0.0 | 74.97 Neigh | 0.18643 | 0.18643 | 0.18643 | 0.0 | 11.35 Comm | 0.033023 | 0.033023 | 0.033023 | 0.0 | 2.01 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.04 Other | | 0.191 | | | 11.63 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: 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 = 84 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033712 -1323.4073 -1323.4073 1216.4276 3590.4606 -3150.379 3209.2013 -1323.4073 0 1033800 -1323.4141 -1323.4141 -24.141832 -21.812585 -49.673615 -0.93929434 -1323.4141 0 1033900 -1323.4142 -1323.4142 0.22833333 -6.1065856 10.728328 -3.9367424 -1323.4142 0 1034000 -1323.4142 -1323.4142 0.26032099 -0.25465806 0.68744889 0.34817213 -1323.4142 0 1034092 -1323.4142 -1323.4142 0.095924518 0.11605526 0.0861466 0.085571689 -1323.4142 0 Loop time of 1.44468 on 1 procs for 380 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.40726861 -1323.41422608 -1323.41422608 Force two-norm initial, final = 5.91302 0.000226989 Force max component initial, final = 3.63251 0.000117403 Final line search alpha, max atom move = 1 0.000117403 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97698 | 0.97698 | 0.97698 | 0.0 | 67.63 Neigh | 0.27468 | 0.27468 | 0.27468 | 0.0 | 19.01 Comm | 0.066579 | 0.066579 | 0.066579 | 0.0 | 4.61 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.03 Other | | 0.1259 | | | 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 = 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 : 1034092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034092 -1322.7723 -1322.7723 3103.4189 3446.9378 -2608.3407 8471.6596 -1322.7723 0 1034100 -1322.8007 -1322.8007 719.59811 143.0288 1176.3194 839.44612 -1322.8007 0 1034200 -1322.8132 -1322.8132 -178.19505 -256.12108 -54.69842 -223.76566 -1322.8132 0 1034300 -1322.8134 -1322.8134 2.6179003 -4.0395564 7.0932934 4.7999637 -1322.8134 0 1034400 -1322.8135 -1322.8135 1.4674419 -4.6368445 4.9786741 4.0604962 -1322.8135 0 1034500 -1322.8135 -1322.8135 0.04891259 0.19390743 -0.10108434 0.053914686 -1322.8135 0 1034600 -1322.8135 -1322.8135 0.0037581347 -0.0039162002 0.0038469142 0.01134369 -1322.8135 0 1034700 -1322.8135 -1322.8135 6.9590741e-05 0.0001239981 0.00015942315 -7.4649033e-05 -1322.8135 0 1034766 -1322.8135 -1322.8135 -3.2638451e-06 -6.7519381e-06 -1.0989394e-06 -1.940658e-06 -1322.8135 0 Loop time of 2.70037 on 1 procs for 674 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.7722626 -1322.81345227 -1322.81345227 Force two-norm initial, final = 9.99998 8.4867e-09 Force max component initial, final = 8.57186 6.83303e-09 Final line search alpha, max atom move = 1 6.83303e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8269 | 1.8269 | 1.8269 | 0.0 | 67.66 Neigh | 0.49426 | 0.49426 | 0.49426 | 0.0 | 18.30 Comm | 0.10071 | 0.10071 | 0.10071 | 0.0 | 3.73 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.03 Other | | 0.2773 | | | 10.27 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: 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 = 185 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 : 1034766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034766 -1321.8289 -1321.8289 4819.9924 2964.425 -1893.8073 13389.36 -1321.8289 0 1034800 -1321.9166 -1321.9166 -419.40997 136.61877 40.855072 -1435.7038 -1321.9166 0 1034900 -1321.9233 -1321.9233 19.222689 44.356764 3.6477125 9.6635914 -1321.9233 0 1035000 -1321.9235 -1321.9235 -44.182528 -80.435579 -46.87927 -5.232736 -1321.9235 0 1035100 -1321.9235 -1321.9235 0.1742132 -3.2050178 3.6872313 0.040426136 -1321.9235 0 1035200 -1321.9235 -1321.9235 -0.66067737 -0.28633012 -0.9811959 -0.7145061 -1321.9235 0 1035300 -1321.9235 -1321.9235 0.88422469 -0.81177054 2.6915689 0.77287574 -1321.9235 0 1035400 -1321.9235 -1321.9235 -0.40315275 0.17769626 -1.299634 -0.087520551 -1321.9235 0 1035472 -1321.9235 -1321.9235 0.0076329232 0.010125943 -0.034514191 0.047287018 -1321.9235 0 Loop time of 2.05634 on 1 procs for 706 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.82890981 -1321.92351993 -1321.92351993 Force two-norm initial, final = 14.6355 6.04835e-05 Force max component initial, final = 13.5516 4.78544e-05 Final line search alpha, max atom move = 1 4.78544e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2973 | 1.2973 | 1.2973 | 0.0 | 63.09 Neigh | 0.44701 | 0.44701 | 0.44701 | 0.0 | 21.74 Comm | 0.061533 | 0.061533 | 0.061533 | 0.0 | 2.99 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.05 Other | | 0.2493 | | | 12.12 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: 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 = 211 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 : 1035472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035472 -1320.7291 -1320.7291 5883.7854 2155.0378 -1235.3396 16731.658 -1320.7291 0 1035500 -1320.8569 -1320.8569 200.70933 647.87028 -409.14452 363.40223 -1320.8569 0 1035600 -1320.868 -1320.868 43.443909 277.17972 -598.96016 452.11216 -1320.868 0 1035700 -1320.8684 -1320.8684 27.792109 69.452042 4.576408 9.3478752 -1320.8684 0 1035800 -1320.8684 -1320.8684 -4.5202223 -21.858637 -27.491043 35.789012 -1320.8684 0 1035900 -1320.8684 -1320.8684 0.0027492445 0.14228031 -0.18551709 0.051484514 -1320.8684 0 1036000 -1320.8684 -1320.8684 -0.058813685 0.28069039 -0.21181556 -0.24531589 -1320.8684 0 1036030 -1320.8684 -1320.8684 -0.14869615 -0.2024759 -0.20994547 -0.033667088 -1320.8684 0 Loop time of 1.42743 on 1 procs for 558 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 = -1320.72911143 -1320.86842076 -1320.86842076 Force two-norm initial, final = 17.9008 0.000328717 Force max component initial, final = 16.942 0.00021271 Final line search alpha, max atom move = 1 0.00021271 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88934 | 0.88934 | 0.88934 | 0.0 | 62.30 Neigh | 0.371 | 0.371 | 0.371 | 0.0 | 25.99 Comm | 0.054085 | 0.054085 | 0.054085 | 0.0 | 3.79 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.06 Other | | 0.112 | | | 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: 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 = 239 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 : 1036030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036030 -1319.6088 -1319.6088 6230.8489 1336.8936 -736.99154 18092.645 -1319.6088 0 1036100 -1319.7646 -1319.7646 -612.67632 -677.04869 -572.33798 -588.64229 -1319.7646 0 1036200 -1319.767 -1319.767 29.243573 -63.266098 138.91096 12.085858 -1319.767 0 1036300 -1319.767 -1319.767 4.4036646 15.245964 -5.6403749 3.6054043 -1319.767 0 1036400 -1319.767 -1319.767 11.508027 4.9631927 23.994169 5.5667186 -1319.767 0 1036500 -1319.767 -1319.767 -0.35605439 -0.65422624 0.4058829 -0.81981985 -1319.767 0 1036600 -1319.767 -1319.767 -0.056425749 -0.019417808 -0.13884627 -0.011013167 -1319.767 0 1036700 -1319.767 -1319.767 0.0080029994 0.0037586776 0.010159062 0.010091259 -1319.767 0 1036800 -1319.767 -1319.767 0.00016824289 0.0004685298 -0.00018646435 0.00022266321 -1319.767 0 1036900 -1319.767 -1319.767 4.3880258e-08 3.2780697e-07 -1.6442325e-07 -3.1742951e-08 -1319.767 0 1036949 -1319.767 -1319.767 1.3296703e-09 -4.8884442e-09 6.6942719e-09 2.1831832e-09 -1319.767 0 Loop time of 2.51816 on 1 procs for 919 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.60880775 -1319.76703139 -1319.76703139 Force two-norm initial, final = 19.2204 1.80883e-11 Force max component initial, final = 18.3303 6.78625e-12 Final line search alpha, max atom move = 1 6.78625e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6163 | 1.6163 | 1.6163 | 0.0 | 64.18 Neigh | 0.58205 | 0.58205 | 0.58205 | 0.0 | 23.11 Comm | 0.12737 | 0.12737 | 0.12737 | 0.0 | 5.06 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.05 Other | | 0.191 | | | 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: 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 = 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 : 1036949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036949 -1318.551 -1318.551 6027.5023 462.23495 -387.39814 18007.67 -1318.551 0 1037000 -1318.6969 -1318.6969 128.97544 684.98459 -831.28361 533.22535 -1318.6969 0 1037100 -1318.7043 -1318.7043 -25.74674 139.54274 -189.48845 -27.294513 -1318.7043 0 1037200 -1318.7045 -1318.7045 -13.987239 -29.084857 9.0555433 -21.932403 -1318.7045 0 1037300 -1318.7045 -1318.7045 2.2625921 0.50629284 1.5104015 4.7710818 -1318.7045 0 1037400 -1318.7045 -1318.7045 -0.17661347 0.65410825 -1.4991208 0.31517212 -1318.7045 0 1037500 -1318.7045 -1318.7045 -0.27345014 -0.3605032 -0.22858061 -0.2312666 -1318.7045 0 1037600 -1318.7045 -1318.7045 -0.015056664 -0.10266712 0.026024749 0.031472381 -1318.7045 0 1037700 -1318.7045 -1318.7045 0.0025569649 -0.022278468 0.00060051376 0.029348849 -1318.7045 0 1037800 -1318.7045 -1318.7045 0.00024996608 0.00037304553 -2.3827829e-06 0.00037923548 -1318.7045 0 1037900 -1318.7045 -1318.7045 8.2366346e-06 -3.0062487e-05 7.1202728e-05 -1.6430337e-05 -1318.7045 0 1037951 -1318.7045 -1318.7045 -2.8382795e-07 -1.7268343e-07 1.0283094e-07 -7.8163135e-07 -1318.7045 0 Loop time of 2.42834 on 1 procs for 1002 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.55095343 -1318.70447591 -1318.70447591 Force two-norm initial, final = 19.0645 1.0898e-09 Force max component initial, final = 18.2555 7.92335e-10 Final line search alpha, max atom move = 1 7.92335e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7188 | 1.7188 | 1.7188 | 0.0 | 70.78 Neigh | 0.32492 | 0.32492 | 0.32492 | 0.0 | 13.38 Comm | 0.13099 | 0.13099 | 0.13099 | 0.0 | 5.39 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.05 Other | | 0.2521 | | | 10.38 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: 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 = 253 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 : 1037951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037951 -1317.5951 -1317.5951 5592.2872 1.3253307 -169.89635 16945.433 -1317.5951 0 1038000 -1317.7247 -1317.7247 330.91716 -639.55164 463.24017 1169.063 -1317.7247 0 1038100 -1317.7291 -1317.7291 314.1888 55.764508 76.002531 810.79936 -1317.7291 0 1038200 -1317.7295 -1317.7295 -42.300092 -57.80046 -53.138932 -15.960884 -1317.7295 0 1038300 -1317.7296 -1317.7296 -5.8725435 -8.9367859 -0.99907871 -7.681766 -1317.7296 0 1038400 -1317.7296 -1317.7296 0.030781888 -0.21956876 0.0501038 0.26181063 -1317.7296 0 1038500 -1317.7296 -1317.7296 -0.13257299 -0.17337312 0.35439764 -0.57874348 -1317.7296 0 1038600 -1317.7296 -1317.7296 -0.01090908 -0.15932567 0.14912434 -0.022525919 -1317.7296 0 1038700 -1317.7296 -1317.7296 -0.23250217 0.087626781 -0.18419859 -0.6009347 -1317.7296 0 1038800 -1317.7296 -1317.7296 -0.00059564102 -0.012684318 -0.002963117 0.013860512 -1317.7296 0 1038856 -1317.7296 -1317.7296 7.7408815e-05 8.0027018e-05 7.4937779e-05 7.7261649e-05 -1317.7296 0 Loop time of 2.01396 on 1 procs for 905 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 = -1317.59513678 -1317.72955546 -1317.72955546 Force two-norm initial, final = 17.9203 1.82255e-07 Force max component initial, final = 17.1894 8.12368e-08 Final line search alpha, max atom move = 1 8.12368e-08 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5068 | 1.5068 | 1.5068 | 0.0 | 74.82 Neigh | 0.26256 | 0.26256 | 0.26256 | 0.0 | 13.04 Comm | 0.082768 | 0.082768 | 0.082768 | 0.0 | 4.11 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.06 Other | | 0.1605 | | | 7.97 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 = 219 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 : 1038856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038856 -1316.7547 -1316.7547 5012.4601 -309.19099 -45.940275 15392.511 -1316.7547 0 1038900 -1316.8605 -1316.8605 887.82718 916.14961 831.21046 916.12149 -1316.8605 0 1039000 -1316.8648 -1316.8648 -219.03003 -59.015001 -57.890781 -540.1843 -1316.8648 0 1039100 -1316.865 -1316.865 -8.4960458 -5.017989 -34.11264 13.642491 -1316.865 0 1039200 -1316.865 -1316.865 -1.0993797 2.2697357 -19.257943 13.690068 -1316.865 0 1039300 -1316.865 -1316.865 -0.53952349 0.7213663 2.0125586 -4.3524954 -1316.865 0 1039400 -1316.865 -1316.865 0.47253361 0.3449881 0.84214512 0.23046761 -1316.865 0 1039500 -1316.865 -1316.865 -0.020397866 0.046180242 0.022803321 -0.13017716 -1316.865 0 1039582 -1316.865 -1316.865 0.00033419276 -0.0043386027 0.00088725843 0.0044539226 -1316.865 0 Loop time of 2.92283 on 1 procs for 726 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 = -1316.75465117 -1316.86501402 -1316.86501402 Force two-norm initial, final = 16.2664 3.12978e-05 Force max component initial, final = 15.6236 8.16016e-06 Final line search alpha, max atom move = 1 8.16016e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9623 | 1.9623 | 1.9623 | 0.0 | 67.14 Neigh | 0.57288 | 0.57288 | 0.57288 | 0.0 | 19.60 Comm | 0.12096 | 0.12096 | 0.12096 | 0.0 | 4.14 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.04 Other | | 0.2653 | | | 9.08 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: 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 = 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 : 1039582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039582 -1316.9629 -1316.9629 -509.58054 -119.17545 183.60112 -1593.1673 -1316.9629 0 1039600 -1316.9641 -1316.9641 -37.498176 -47.661867 -60.513645 -4.3190174 -1316.9641 0 1039700 -1316.9643 -1316.9643 -3.0769806 -1.0415473 -4.6492059 -3.5401885 -1316.9643 0 1039800 -1316.9643 -1316.9643 -5.3499019 -7.9440515 -3.5884097 -4.5172444 -1316.9643 0 1039900 -1316.9643 -1316.9643 1.8027955 3.7921594 0.78129026 0.83493668 -1316.9643 0 1040000 -1316.9643 -1316.9643 -0.023674807 0.027016113 -0.045805241 -0.052235292 -1316.9643 0 1040100 -1316.9643 -1316.9643 -0.00013629158 -0.00040756593 -0.00024177214 0.00024046334 -1316.9643 0 1040200 -1316.9643 -1316.9643 -6.5468933e-07 -6.8124562e-07 -3.4834398e-07 -9.344784e-07 -1316.9643 0 1040233 -1316.9643 -1316.9643 1.265774e-07 2.8755634e-07 -2.2848595e-07 3.2066182e-07 -1316.9643 0 Loop time of 2.07968 on 1 procs for 651 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 = -1316.96292046 -1316.96430274 -1316.96430274 Force two-norm initial, final = 1.69727 4.98829e-10 Force max component initial, final = 1.618 3.25662e-10 Final line search alpha, max atom move = 1 3.25662e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.656 | 1.656 | 1.656 | 0.0 | 79.63 Neigh | 0.21049 | 0.21049 | 0.21049 | 0.0 | 10.12 Comm | 0.059764 | 0.059764 | 0.059764 | 0.0 | 2.87 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.05 Other | | 0.1522 | | | 7.32 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 = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040233 -1316.133 -1316.133 4329.7548 -531.02331 26.916843 13493.371 -1316.133 0 1040300 -1316.2163 -1316.2163 -1290.2098 113.00231 -1768.2302 -2215.4015 -1316.2163 0 1040400 -1316.2178 -1316.2178 -27.37615 -114.29559 -2.4290013 34.596145 -1316.2178 0 1040500 -1316.2178 -1316.2178 3.9910146 5.0550484 0.93003256 5.987963 -1316.2178 0 1040600 -1316.2178 -1316.2178 -3.4451954 11.614307 -1.4533145 -20.496579 -1316.2178 0 1040700 -1316.2178 -1316.2178 0.16727124 1.015243 -0.89476052 0.38133127 -1316.2178 0 1040800 -1316.2178 -1316.2178 -0.59210204 1.1294829 -1.6160931 -1.2896959 -1316.2178 0 1040900 -1316.2178 -1316.2178 -0.53368447 0.24088227 -0.77819795 -1.0637377 -1316.2178 0 1040950 -1316.2178 -1316.2178 -0.18062152 -0.14446874 -0.13898236 -0.25841346 -1316.2178 0 Loop time of 1.72484 on 1 procs for 717 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.13299137 -1316.21783378 -1316.21783378 Force two-norm initial, final = 14.2578 0.000468521 Force max component initial, final = 13.7028 0.000262422 Final line search alpha, max atom move = 1 0.000262422 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2523 | 1.2523 | 1.2523 | 0.0 | 72.60 Neigh | 0.22391 | 0.22391 | 0.22391 | 0.0 | 12.98 Comm | 0.06723 | 0.06723 | 0.06723 | 0.0 | 3.90 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.06 Other | | 0.1802 | | | 10.45 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: 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 = 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 : 1040950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040950 -1315.5244 -1315.5244 3640.1753 -652.1787 73.677866 11499.027 -1315.5244 0 1041000 -1315.5848 -1315.5848 -84.680738 -629.80697 594.1304 -218.36564 -1315.5848 0 1041100 -1315.5867 -1315.5867 10.813612 -0.0032906569 5.6864065 26.757721 -1315.5867 0 1041200 -1315.5867 -1315.5867 -0.87633225 -7.5163436 9.6976355 -4.8102887 -1315.5867 0 1041300 -1315.5867 -1315.5867 -0.55753174 -0.80263612 0.91461735 -1.7845765 -1315.5867 0 1041400 -1315.5867 -1315.5867 1.5164378 0.95961226 2.5727464 1.0169547 -1315.5867 0 1041500 -1315.5867 -1315.5867 0.017770891 -0.0054591218 -0.098475641 0.15724744 -1315.5867 0 1041600 -1315.5867 -1315.5867 -0.0032087901 0.0004498089 -0.0020169717 -0.0080592076 -1315.5867 0 1041604 -1315.5867 -1315.5867 -0.0028143694 0.00084778795 -0.00035924924 -0.0089316469 -1315.5867 0 Loop time of 2.47689 on 1 procs for 654 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.52437324 -1315.58670942 -1315.58670942 Force two-norm initial, final = 12.1574 9.14879e-06 Force max component initial, final = 11.6834 9.07487e-06 Final line search alpha, max atom move = 1 9.07487e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5968 | 1.5968 | 1.5968 | 0.0 | 64.47 Neigh | 0.45218 | 0.45218 | 0.45218 | 0.0 | 18.26 Comm | 0.11234 | 0.11234 | 0.11234 | 0.0 | 4.54 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.04 Other | | 0.3142 | | | 12.69 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: 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 = 201 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 : 1041604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041604 -1315.0236 -1315.0236 2948.3962 -700.33593 35.354655 9510.1698 -1315.0236 0 1041700 -1315.0664 -1315.0664 -989.42892 -753.64557 13.825033 -2228.4662 -1315.0664 0 1041800 -1315.0668 -1315.0668 -11.927123 -19.304139 17.05409 -33.531321 -1315.0668 0 1041900 -1315.0668 -1315.0668 -2.6276153 -8.4819955 0.27662924 0.32252043 -1315.0668 0 1042000 -1315.0668 -1315.0668 -4.259065 -3.6691996 -0.61683035 -8.4911651 -1315.0668 0 1042100 -1315.0668 -1315.0668 -0.59989263 0.53758819 -2.5201318 0.18286572 -1315.0668 0 1042200 -1315.0668 -1315.0668 1.7532026 2.7032134 1.7333661 0.82302839 -1315.0668 0 1042300 -1315.0668 -1315.0668 0.16777969 0.6894723 -0.38979438 0.20366115 -1315.0668 0 1042400 -1315.0668 -1315.0668 -0.17253076 -0.34851732 -0.18560186 0.016526898 -1315.0668 0 1042440 -1315.0668 -1315.0668 -0.11847639 -0.35965394 -0.0054240066 0.009648781 -1315.0668 0 Loop time of 3.00802 on 1 procs for 836 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.02360006 -1315.06684228 -1315.06684228 Force two-norm initial, final = 10.0628 0.000372841 Force max component initial, final = 9.66698 0.000365736 Final line search alpha, max atom move = 1 0.000365736 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0968 | 2.0968 | 2.0968 | 0.0 | 69.71 Neigh | 0.365 | 0.365 | 0.365 | 0.0 | 12.13 Comm | 0.1278 | 0.1278 | 0.1278 | 0.0 | 4.25 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.01 Modify | 0.0013847 | 0.0013847 | 0.0013847 | 0.0 | 0.05 Other | | 0.4167 | | | 13.85 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: 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 = 173 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 : 1042440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042440 -1314.6251 -1314.6251 2338.558 -619.86866 42.661424 7592.8812 -1314.6251 0 1042500 -1314.6524 -1314.6524 -38.394121 134.39567 181.0627 -430.64072 -1314.6524 0 1042600 -1314.653 -1314.653 10.404664 113.55548 24.397949 -106.73944 -1314.653 0 1042700 -1314.653 -1314.653 3.5131056 1.8871188 21.176659 -12.524461 -1314.653 0 1042800 -1314.6531 -1314.6531 1.6293647 0.5268692 4.3887191 -0.027494173 -1314.6531 0 1042900 -1314.6531 -1314.6531 -0.0056827996 0.023562591 -0.0050942732 -0.035516717 -1314.6531 0 1042963 -1314.6531 -1314.6531 0.00091933997 0.01973807 0.00027801188 -0.017258062 -1314.6531 0 Loop time of 2.15092 on 1 procs for 523 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.62514685 -1314.65305104 -1314.65305104 Force two-norm initial, final = 8.03683 7.43305e-05 Force max component initial, final = 7.72097 2.00777e-05 Final line search alpha, max atom move = 1 2.00777e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4526 | 1.4526 | 1.4526 | 0.0 | 67.54 Neigh | 0.38495 | 0.38495 | 0.38495 | 0.0 | 17.90 Comm | 0.12574 | 0.12574 | 0.12574 | 0.0 | 5.85 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.04 Other | | 0.1864 | | | 8.67 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: 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 = 197 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042963 -1314.3238 -1314.3238 1750.8861 -518.41086 54.282779 5716.7865 -1314.3238 0 1043000 -1314.339 -1314.339 -362.64184 -773.8849 -575.77936 261.73873 -1314.339 0 1043100 -1314.34 -1314.34 -4.2716558 3.0725724 -7.6662942 -8.2212456 -1314.34 0 1043200 -1314.34 -1314.34 -1.7867342 -0.31990555 -13.089621 8.0493234 -1314.34 0 1043300 -1314.34 -1314.34 0.25338063 -3.5370417 3.6424944 0.65468911 -1314.34 0 1043400 -1314.34 -1314.34 -0.55227176 1.4127091 -2.077316 -0.99220846 -1314.34 0 1043500 -1314.34 -1314.34 -0.20793917 0.17845041 -0.31233626 -0.48993166 -1314.34 0 1043600 -1314.34 -1314.34 -0.23504407 0.13360016 -0.42997778 -0.40875458 -1314.34 0 1043700 -1314.34 -1314.34 -0.30758579 0.36410939 -0.67435407 -0.61251271 -1314.34 0 1043800 -1314.34 -1314.34 0.0016955868 0.0018128246 0.0021015386 0.0011723973 -1314.34 0 1043900 -1314.34 -1314.34 3.8180053e-05 7.7985963e-06 -3.9045902e-05 0.00014578747 -1314.34 0 1044000 -1314.34 -1314.34 9.0771911e-07 -2.7134373e-06 5.1224412e-06 3.1415346e-07 -1314.34 0 1044100 -1314.34 -1314.34 -1.3743187e-07 6.5279791e-08 -1.2975096e-07 -3.4782445e-07 -1314.34 0 1044143 -1314.34 -1314.34 -7.0917741e-08 -5.5219136e-08 -1.1398993e-07 -4.354416e-08 -1314.34 0 Loop time of 3.949 on 1 procs for 1180 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.32382856 -1314.33998193 -1314.33998193 Force two-norm initial, final = 6.05614 1.43261e-10 Force max component initial, final = 5.815 1.15973e-10 Final line search alpha, max atom move = 1 1.15973e-10 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8719 | 2.8719 | 2.8719 | 0.0 | 72.73 Neigh | 0.44115 | 0.44115 | 0.44115 | 0.0 | 11.17 Comm | 0.24052 | 0.24052 | 0.24052 | 0.0 | 6.09 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.01 Modify | 0.0020323 | 0.0020323 | 0.0020323 | 0.0 | 0.05 Other | | 0.3929 | | | 9.95 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: 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 = 180 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 : 1044143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044143 -1314.1153 -1314.1153 1203.9353 -370.12263 19.849241 3962.0793 -1314.1153 0 1044200 -1314.1228 -1314.1228 205.15683 351.23978 160.77052 103.4602 -1314.1228 0 1044300 -1314.1231 -1314.1231 -3.2867733 -5.431455 1.0174832 -5.446348 -1314.1231 0 1044400 -1314.1231 -1314.1231 0.29056737 3.9266665 -2.3717622 -0.6832022 -1314.1231 0 1044500 -1314.1231 -1314.1231 0.10041949 1.0340832 -2.4633394 1.7305147 -1314.1231 0 1044600 -1314.1231 -1314.1231 -0.013140864 -0.0039293177 -0.044058577 0.0085653024 -1314.1231 0 1044673 -1314.1231 -1314.1231 0.00242917 0.0047231022 -0.00214091 0.0047053179 -1314.1231 0 Loop time of 1.83628 on 1 procs for 530 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.11530824 -1314.12313333 -1314.12313333 Force two-norm initial, final = 4.19616 1.10233e-05 Force max component initial, final = 4.03109 4.80622e-06 Final line search alpha, max atom move = 1 4.80622e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3464 | 1.3464 | 1.3464 | 0.0 | 73.32 Neigh | 0.19475 | 0.19475 | 0.19475 | 0.0 | 10.61 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 6.12 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.05 Other | | 0.1816 | | | 9.89 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: 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 = 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 : 1044673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044673 -1313.9968 -1313.9968 703.37741 -214.62529 67.586113 2257.1714 -1313.9968 0 1044700 -1313.9991 -1313.9991 -268.41378 -147.3945 -387.37144 -270.47539 -1313.9991 0 1044800 -1313.9993 -1313.9993 30.265051 43.766715 29.606853 17.421584 -1313.9993 0 1044900 -1313.9993 -1313.9993 1.561706 -5.0610686 9.0981812 0.64800533 -1313.9993 0 1045000 -1313.9993 -1313.9993 1.2577287 1.3291068 0.31411844 2.129961 -1313.9993 0 1045100 -1313.9993 -1313.9993 -0.17337985 -0.1108566 -0.13603248 -0.27325046 -1313.9993 0 1045196 -1313.9993 -1313.9993 0.024807958 0.06689852 0.074081653 -0.066556299 -1313.9993 0 Loop time of 1.70864 on 1 procs for 523 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.9967539 -1313.99932739 -1313.99932739 Force two-norm initial, final = 2.39112 0.000170536 Force max component initial, final = 2.29687 7.53909e-05 Final line search alpha, max atom move = 1 7.53909e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3086 | 1.3086 | 1.3086 | 0.0 | 76.59 Neigh | 0.17933 | 0.17933 | 0.17933 | 0.0 | 10.50 Comm | 0.066984 | 0.066984 | 0.066984 | 0.0 | 3.92 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.04 Other | | 0.1528 | | | 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: 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 = 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 : 1045196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045196 -1313.9668 -1313.9668 222.51521 46.306727 2.2543919 618.98452 -1313.9668 0 1045200 -1313.9669 -1313.9669 -369.72533 -656.12022 -643.2223 190.16654 -1313.9669 0 1045300 -1313.967 -1313.967 3.0301773 -1.3612408 6.7187681 3.7330045 -1313.967 0 1045400 -1313.967 -1313.967 -1.237529 -1.4985005 -2.3178299 0.10374336 -1313.967 0 1045500 -1313.967 -1313.967 -0.12699606 0.23564359 -0.56619629 -0.050435476 -1313.967 0 1045600 -1313.967 -1313.967 -0.16122878 -0.060690775 -0.39152608 -0.031469475 -1313.967 0 1045700 -1313.967 -1313.967 -0.0027858357 0.0010574008 -0.0056005521 -0.0038143559 -1313.967 0 1045800 -1313.967 -1313.967 -8.3543926e-06 -2.0588753e-06 -6.0146161e-06 -1.6989686e-05 -1313.967 0 1045900 -1313.967 -1313.967 1.7323113e-07 2.597782e-07 2.6823059e-07 -8.3153879e-09 -1313.967 0 1045919 -1313.967 -1313.967 -3.0025357e-09 -7.7978509e-08 2.2903177e-08 4.6067725e-08 -1313.967 0 Loop time of 2.48404 on 1 procs for 723 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.96681286 -1313.96700207 -1313.96700207 Force two-norm initial, final = 0.652904 2.4044e-10 Force max component initial, final = 0.629931 7.93596e-11 Final line search alpha, max atom move = 1 7.93596e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0276 | 2.0276 | 2.0276 | 0.0 | 81.62 Neigh | 0.13533 | 0.13533 | 0.13533 | 0.0 | 5.45 Comm | 0.093209 | 0.093209 | 0.093209 | 0.0 | 3.75 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.04 Other | | 0.2266 | | | 9.12 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: 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 = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045919 -1314.0246 -1314.0246 -284.38947 111.3841 14.703324 -979.25584 -1314.0246 0 1046000 -1314.0251 -1314.0251 77.050311 94.412506 33.175283 103.56314 -1314.0251 0 1046100 -1314.0251 -1314.0251 -2.4618444 -2.4300559 -2.145913 -2.8095642 -1314.0251 0 1046200 -1314.0251 -1314.0251 -0.79207727 -2.2004693 1.5371465 -1.712909 -1314.0251 0 1046300 -1314.0251 -1314.0251 0.077601706 0.49256508 0.47236404 -0.732124 -1314.0251 0 1046400 -1314.0251 -1314.0251 -0.038549237 -0.032908956 -0.01765836 -0.065080395 -1314.0251 0 1046500 -1314.0251 -1314.0251 0.00066298038 0.00039954929 0.0006178438 0.00097154804 -1314.0251 0 1046600 -1314.0251 -1314.0251 -0.00016713218 -2.8771231e-06 -8.6054523e-05 -0.00041246488 -1314.0251 0 1046700 -1314.0251 -1314.0251 -6.9201129e-07 -1.2984602e-07 -2.8413003e-07 -1.6620578e-06 -1314.0251 0 1046740 -1314.0251 -1314.0251 -2.8577458e-08 -9.3222623e-08 1.3465216e-08 -5.9749659e-09 -1314.0251 0 Loop time of 2.76235 on 1 procs for 821 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 = -1314.02459249 -1314.02512488 -1314.02512488 Force two-norm initial, final = 1.04183 1.05339e-10 Force max component initial, final = 0.996603 9.48698e-11 Final line search alpha, max atom move = 1 9.48698e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.081 | 2.081 | 2.081 | 0.0 | 75.34 Neigh | 0.22391 | 0.22391 | 0.22391 | 0.0 | 8.11 Comm | 0.13835 | 0.13835 | 0.13835 | 0.0 | 5.01 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.01 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.04 Other | | 0.3175 | | | 11.49 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: 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 = 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 : 1046740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046740 -1314.1707 -1314.1707 -801.71993 229.12583 -30.616714 -2603.6689 -1314.1707 0 1046800 -1314.1741 -1314.1741 -16.394614 35.622322 -52.897192 -31.908973 -1314.1741 0 1046900 -1314.1743 -1314.1743 4.7291576 -17.458473 -4.7164332 36.362379 -1314.1743 0 1047000 -1314.1743 -1314.1743 2.1159856 1.9239394 5.7928878 -1.3688703 -1314.1743 0 1047100 -1314.1743 -1314.1743 0.016288686 -0.057386618 0.017148991 0.089103685 -1314.1743 0 1047200 -1314.1743 -1314.1743 -0.002202651 -0.0029971058 0.20367188 -0.20728273 -1314.1743 0 1047300 -1314.1743 -1314.1743 -0.026811481 -0.017432216 -0.042028972 -0.020973256 -1314.1743 0 1047400 -1314.1743 -1314.1743 -0.0019257819 -0.00071916078 -0.0033951624 -0.0016630225 -1314.1743 0 1047475 -1314.1743 -1314.1743 8.3706777e-05 8.7607984e-05 8.3338166e-05 8.0174182e-05 -1314.1743 0 Loop time of 2.50209 on 1 procs for 735 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.17069212 -1314.17430869 -1314.17430869 Force two-norm initial, final = 2.75542 1.47848e-07 Force max component initial, final = 2.64968 8.91452e-08 Final line search alpha, max atom move = 1 8.91452e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9216 | 1.9216 | 1.9216 | 0.0 | 76.80 Neigh | 0.29532 | 0.29532 | 0.29532 | 0.0 | 11.80 Comm | 0.092777 | 0.092777 | 0.092777 | 0.0 | 3.71 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.01 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.05 Other | | 0.1908 | | | 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: 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 = 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 : 1047475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047475 -1314.4074 -1314.4074 -1314.0602 302.99402 -77.568999 -4167.6056 -1314.4074 0 1047500 -1314.4157 -1314.4157 79.167394 170.45431 43.718261 23.329614 -1314.4157 0 1047600 -1314.4168 -1314.4168 29.225724 21.822281 1.2704108 64.584481 -1314.4168 0 1047700 -1314.4168 -1314.4168 -2.8340464 -7.7193535 9.6893088 -10.472095 -1314.4168 0 1047800 -1314.4168 -1314.4168 1.4683037 2.1565966 1.2940909 0.95422359 -1314.4168 0 1047900 -1314.4168 -1314.4168 -0.30852854 -0.38423224 -0.18159607 -0.35975729 -1314.4168 0 1048000 -1314.4168 -1314.4168 0.010996932 -0.024092654 0.014922136 0.042161314 -1314.4168 0 1048100 -1314.4168 -1314.4168 0.036803691 0.060079571 0.079141914 -0.028810411 -1314.4168 0 1048200 -1314.4168 -1314.4168 0.058631748 0.14093136 0.12625205 -0.091288158 -1314.4168 0 1048300 -1314.4168 -1314.4168 -0.0020140989 -0.0010154262 -0.0031435975 -0.0018832731 -1314.4168 0 1048367 -1314.4168 -1314.4168 5.5724621e-06 7.3281232e-06 2.524576e-06 6.864687e-06 -1314.4168 0 Loop time of 2.45148 on 1 procs for 892 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.40737822 -1314.41680247 -1314.41680247 Force two-norm initial, final = 4.40558 2.31223e-08 Force max component initial, final = 4.24077 7.45526e-09 Final line search alpha, max atom move = 1 7.45526e-09 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8172 | 1.8172 | 1.8172 | 0.0 | 74.12 Neigh | 0.29832 | 0.29832 | 0.29832 | 0.0 | 12.17 Comm | 0.099938 | 0.099938 | 0.099938 | 0.0 | 4.08 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.02 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.06 Other | | 0.2341 | | | 9.55 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: 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 = 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 : 1048367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048367 -1314.7387 -1314.7387 -1710.887 505.83019 -23.932614 -5614.5586 -1314.7387 0 1048400 -1314.7549 -1314.7549 -127.69236 -184.463 -143.23764 -55.376435 -1314.7549 0 1048500 -1314.7564 -1314.7564 -1.7686687 3.5352536 -6.9108326 -1.9304271 -1314.7564 0 1048600 -1314.7564 -1314.7564 -3.8318578 -1.9429871 -13.169173 3.6165866 -1314.7564 0 1048700 -1314.7564 -1314.7564 -0.65058836 0.25349905 -1.1270638 -1.0782003 -1314.7564 0 1048800 -1314.7564 -1314.7564 0.68276402 0.29419372 1.6939751 0.060123256 -1314.7564 0 1048900 -1314.7564 -1314.7564 0.0726787 0.099319686 0.053323637 0.065392777 -1314.7564 0 1049000 -1314.7564 -1314.7564 -0.0019415289 -0.0024733253 -0.0015831816 -0.0017680798 -1314.7564 0 1049100 -1314.7564 -1314.7564 -6.4025045e-08 -2.4489419e-08 4.4558275e-07 -6.1316846e-07 -1314.7564 0 1049191 -1314.7564 -1314.7564 1.7624148e-09 1.5890922e-08 1.6780222e-08 -2.7383899e-08 -1314.7564 0 Loop time of 2.42918 on 1 procs for 824 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 = -1314.73867879 -1314.756421 -1314.756421 Force two-norm initial, final = 5.94763 6.49533e-11 Force max component initial, final = 5.71204 2.78593e-11 Final line search alpha, max atom move = 1 2.78593e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7878 | 1.7878 | 1.7878 | 0.0 | 73.60 Neigh | 0.29005 | 0.29005 | 0.29005 | 0.0 | 11.94 Comm | 0.074664 | 0.074664 | 0.074664 | 0.0 | 3.07 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.02 Modify | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.06 Other | | 0.2749 | | | 11.32 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: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 Neighbor list builds = 188 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049191 -1315.1691 -1315.1691 -2256.4801 496.97248 -84.777276 -7181.6355 -1315.1691 0 1049200 -1315.1891 -1315.1891 1623.5528 472.58801 3234.4798 1163.5906 -1315.1891 0 1049300 -1315.1982 -1315.1982 69.273291 97.484357 29.612835 80.722681 -1315.1982 0 1049400 -1315.1983 -1315.1983 -1.6959678 0.1254454 -13.646309 8.4329602 -1315.1983 0 1049500 -1315.1984 -1315.1984 -1.9953239 -1.2929541 -2.7594584 -1.9335591 -1315.1984 0 1049600 -1315.1984 -1315.1984 -2.8505695 -3.2637525 -3.7659923 -1.5219637 -1315.1984 0 1049697 -1315.1984 -1315.1984 -0.37453746 -0.61301427 -0.11825689 -0.39234122 -1315.1984 0 Loop time of 1.44417 on 1 procs for 506 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 = -1315.16908073 -1315.19835292 -1315.19835292 Force two-norm initial, final = 7.59275 0.000827725 Force max component initial, final = 7.30448 0.000623278 Final line search alpha, max atom move = 1 0.000623278 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 71.91 Neigh | 0.27572 | 0.27572 | 0.27572 | 0.0 | 19.09 Comm | 0.044583 | 0.044583 | 0.044583 | 0.0 | 3.09 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.05 Other | | 0.08433 | | | 5.84 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: 59461 ave 59461 max 59461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59461 Ave neighs/atom = 512.595 Neighbor list builds = 192 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 : 1049697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049697 -1315.704 -1315.704 -2752.2251 531.40427 -116.89927 -8671.1804 -1315.704 0 1049700 -1315.7101 -1315.7101 420.94655 -4998.6501 -2733.8948 8995.3845 -1315.7101 0 1049800 -1315.7471 -1315.7471 -118.06321 -189.36807 -233.75785 68.936302 -1315.7471 0 1049900 -1315.7475 -1315.7475 5.46656 -3.1546483 20.092693 -0.53836479 -1315.7475 0 1050000 -1315.7476 -1315.7476 -8.8484282 -13.496327 -9.7464369 -3.3025211 -1315.7476 0 1050100 -1315.7476 -1315.7476 -12.637099 -0.0093376918 -25.301566 -12.600394 -1315.7476 0 1050200 -1315.7476 -1315.7476 0.74524669 0.7994457 0.92728267 0.50901169 -1315.7476 0 1050300 -1315.7476 -1315.7476 -0.17604393 -0.42600974 -0.1678255 0.065703437 -1315.7476 0 1050400 -1315.7476 -1315.7476 -0.023353935 -0.049080867 0.023287145 -0.044268084 -1315.7476 0 1050500 -1315.7476 -1315.7476 -0.00075387637 -0.00021818259 -0.001343625 -0.00069982149 -1315.7476 0 1050600 -1315.7476 -1315.7476 2.6755925e-06 3.0157439e-06 5.730278e-06 -7.1924461e-07 -1315.7476 0 1050610 -1315.7476 -1315.7476 2.3743346e-07 2.3720756e-07 2.2775713e-07 2.473357e-07 -1315.7476 0 Loop time of 2.00397 on 1 procs for 913 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 = -1315.7039881 -1315.74755519 -1315.74755519 Force two-norm initial, final = 9.16475 5.99135e-10 Force max component initial, final = 8.81662 2.51483e-10 Final line search alpha, max atom move = 1 2.51483e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4351 | 1.4351 | 1.4351 | 0.0 | 71.61 Neigh | 0.28764 | 0.28764 | 0.28764 | 0.0 | 14.35 Comm | 0.08122 | 0.08122 | 0.08122 | 0.0 | 4.05 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.02 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.06 Other | | 0.1984 | | | 9.90 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: 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 = 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 : 1050610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050610 -1316.3487 -1316.3487 -3215.4218 507.29048 -64.512839 -10089.043 -1316.3487 0 1050700 -1316.4079 -1316.4079 -73.052258 -157.4043 -18.669956 -43.082513 -1316.4079 0 1050800 -1316.4091 -1316.4091 -86.64638 182.07733 -175.59902 -266.41745 -1316.4091 0 1050900 -1316.4092 -1316.4092 10.544313 13.529897 18.079377 0.02366477 -1316.4092 0 1051000 -1316.4092 -1316.4092 -4.4526601 -23.05533 -18.132013 27.829362 -1316.4092 0 1051100 -1316.4092 -1316.4092 0.44156887 0.7998784 0.74425868 -0.21943049 -1316.4092 0 1051200 -1316.4092 -1316.4092 0.24060412 0.41523565 0.18325307 0.12332364 -1316.4092 0 1051300 -1316.4092 -1316.4092 0.010659767 0.019696141 0.0062551247 0.0060280347 -1316.4092 0 1051400 -1316.4092 -1316.4092 -2.0904966e-06 3.0133348e-05 -3.4187914e-05 -2.2169237e-06 -1316.4092 0 1051500 -1316.4092 -1316.4092 -3.0940005e-09 2.0431978e-08 -5.5674585e-08 2.5960605e-08 -1316.4092 0 1051556 -1316.4092 -1316.4092 -1.8334004e-08 6.6250415e-09 -1.5751778e-08 -4.5875275e-08 -1316.4092 0 Loop time of 3.57689 on 1 procs for 946 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.34874348 -1316.40917921 -1316.40917921 Force two-norm initial, final = 10.6607 5.11952e-11 Force max component initial, final = 10.2542 4.66264e-11 Final line search alpha, max atom move = 1 4.66264e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2545 | 2.2545 | 2.2545 | 0.0 | 63.03 Neigh | 0.68297 | 0.68297 | 0.68297 | 0.0 | 19.09 Comm | 0.23036 | 0.23036 | 0.23036 | 0.0 | 6.44 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.01 Modify | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 0.04 Other | | 0.4073 | | | 11.39 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: 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 = 259 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 : 1051556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051556 -1317.1069 -1317.1069 -3657.388 447.72697 -0.045418186 -11419.845 -1317.1069 0 1051600 -1317.1816 -1317.1816 -804.41025 -258.72399 -1190.0997 -964.40701 -1317.1816 0 1051700 -1317.186 -1317.186 -36.713727 -125.75435 31.056362 -15.443193 -1317.186 0 1051800 -1317.1863 -1317.1863 9.9891913 17.065356 -4.8107669 17.712985 -1317.1863 0 1051900 -1317.1863 -1317.1863 -7.6539796 -9.1679804 -16.074765 2.2808063 -1317.1863 0 1052000 -1317.1863 -1317.1863 0.83853371 0.11014215 1.9518336 0.45362536 -1317.1863 0 1052100 -1317.1863 -1317.1863 -0.93614927 -1.3990885 1.3495634 -2.7589227 -1317.1863 0 1052200 -1317.1863 -1317.1863 -0.030874977 1.3840054 -0.24311977 -1.2335106 -1317.1863 0 1052300 -1317.1863 -1317.1863 -0.053257489 -0.011058559 -0.068569876 -0.080144031 -1317.1863 0 1052400 -1317.1863 -1317.1863 0.02173795 -0.0021341189 0.021638502 0.045709466 -1317.1863 0 1052500 -1317.1863 -1317.1863 -0.0023014727 -0.0041658134 -0.0098001697 0.0070615648 -1317.1863 0 1052600 -1317.1863 -1317.1863 -0.0038916022 -0.0035263548 -0.0059631779 -0.002185274 -1317.1863 0 1052700 -1317.1863 -1317.1863 3.9565271e-05 3.5350468e-05 4.6260669e-05 3.7084675e-05 -1317.1863 0 1052739 -1317.1863 -1317.1863 -1.9955106e-08 -1.3909269e-07 1.2397401e-07 -4.4746635e-08 -1317.1863 0 Loop time of 3.98163 on 1 procs for 1183 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.10685835 -1317.18630837 -1317.18630837 Force two-norm initial, final = 12.0667 3.51301e-10 Force max component initial, final = 11.6014 1.4122e-10 Final line search alpha, max atom move = 1 1.4122e-10 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9182 | 2.9182 | 2.9182 | 0.0 | 73.29 Neigh | 0.61216 | 0.61216 | 0.61216 | 0.0 | 15.37 Comm | 0.17262 | 0.17262 | 0.17262 | 0.0 | 4.34 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.01 Modify | 0.0016844 | 0.0016844 | 0.0016844 | 0.0 | 0.04 Other | | 0.2766 | | | 6.95 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: 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 = 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 : 1052739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052739 -1317.9785 -1317.9785 -4153.9421 183.75724 2.041731 -12647.625 -1317.9785 0 1052800 -1318.0747 -1318.0747 -393.94268 127.68119 -51.642964 -1257.8663 -1318.0747 0 1052900 -1318.0781 -1318.0781 -39.338267 -21.308721 -72.859335 -23.846746 -1318.0781 0 1053000 -1318.0781 -1318.0781 27.519062 -13.926412 28.550478 67.933121 -1318.0781 0 1053100 -1318.0781 -1318.0781 0.73002708 0.77792404 2.0873003 -0.67514307 -1318.0781 0 1053200 -1318.0781 -1318.0781 -0.10483481 0.05848456 -0.38383808 0.010849098 -1318.0781 0 1053300 -1318.0781 -1318.0781 -0.14475159 -0.41505526 0.0015598017 -0.020759315 -1318.0781 0 1053392 -1318.0781 -1318.0781 -0.2200612 -0.4983764 -0.14526141 -0.016545803 -1318.0781 0 Loop time of 2.48948 on 1 procs for 653 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.97851137 -1318.07810072 -1318.07810072 Force two-norm initial, final = 13.3602 0.000541852 Force max component initial, final = 12.842 0.000505699 Final line search alpha, max atom move = 1 0.000505699 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6212 | 1.6212 | 1.6212 | 0.0 | 65.12 Neigh | 0.54336 | 0.54336 | 0.54336 | 0.0 | 21.83 Comm | 0.087039 | 0.087039 | 0.087039 | 0.0 | 3.50 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.04 Other | | 0.2367 | | | 9.51 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: 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 = 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 : 1053392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053392 -1318.9524 -1318.9524 -4469.6252 -85.835424 176.20869 -13499.249 -1318.9524 0 1053400 -1319.0312 -1319.0312 -582.05917 7.5305629 373.63529 -2127.3434 -1319.0312 0 1053500 -1319.067 -1319.067 -16.003522 -48.68885 143.20712 -142.52883 -1319.067 0 1053600 -1319.0693 -1319.0693 -15.888678 -49.784891 -41.832319 43.951176 -1319.0693 0 1053700 -1319.0694 -1319.0694 21.912427 9.0073962 13.692805 43.037079 -1319.0694 0 1053800 -1319.0694 -1319.0694 -0.11092346 -0.43242064 -1.758236 1.8578863 -1319.0694 0 1053900 -1319.0694 -1319.0694 1.4810107 5.7816337 -7.7718207 6.4332192 -1319.0694 0 1054000 -1319.0694 -1319.0694 -0.044494183 -0.18240357 0.11224822 -0.063327194 -1319.0694 0 1054100 -1319.0694 -1319.0694 -0.45922997 -0.89894396 -0.23976931 -0.23897665 -1319.0694 0 1054200 -1319.0694 -1319.0694 0.022475961 0.013418889 0.029425474 0.024583519 -1319.0694 0 1054300 -1319.0694 -1319.0694 -0.00047960555 -0.0004247563 -0.00089242754 -0.00012163281 -1319.0694 0 1054400 -1319.0694 -1319.0694 1.5330813e-06 4.1815018e-05 -1.5066546e-05 -2.2149228e-05 -1319.0694 0 1054478 -1319.0694 -1319.0694 4.5750561e-08 3.2119727e-08 -2.001296e-08 1.2514492e-07 -1319.0694 0 Loop time of 2.97419 on 1 procs for 1086 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.95235304 -1319.0693744 -1319.0693744 Force two-norm initial, final = 14.2725 2.92166e-09 Force max component initial, final = 13.6988 7.88688e-10 Final line search alpha, max atom move = 1 7.88688e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9525 | 1.9525 | 1.9525 | 0.0 | 65.65 Neigh | 0.58404 | 0.58404 | 0.58404 | 0.0 | 19.64 Comm | 0.1045 | 0.1045 | 0.1045 | 0.0 | 3.51 Output | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.03 Modify | 0.0016327 | 0.0016327 | 0.0016327 | 0.0 | 0.05 Other | | 0.3307 | | | 11.12 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 = 304 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 : 1054478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054478 -1320.0001 -1320.0001 -4768.7055 -553.4211 288.5373 -14041.233 -1320.0001 0 1054500 -1320.1127 -1320.1127 279.75736 456.46181 194.4789 188.33138 -1320.1127 0 1054600 -1320.1275 -1320.1275 65.82261 314.83913 -45.673413 -71.697886 -1320.1275 0 1054700 -1320.1278 -1320.1278 -13.240364 -4.338779 -6.8237777 -28.558534 -1320.1278 0 1054800 -1320.1278 -1320.1278 -37.403766 -22.513877 -36.915038 -52.782383 -1320.1278 0 1054900 -1320.1278 -1320.1278 -0.35757262 -0.54917521 0.027314336 -0.55085699 -1320.1278 0 1055000 -1320.1278 -1320.1278 0.028806207 -0.031343592 0.10366007 0.014102145 -1320.1278 0 1055100 -1320.1278 -1320.1278 -0.0045932177 -0.0059173367 -0.0012908905 -0.0065714257 -1320.1278 0 1055200 -1320.1278 -1320.1278 -0.00010673914 -0.00010114522 -5.3497745e-05 -0.00016557444 -1320.1278 0 1055225 -1320.1278 -1320.1278 0.0006544385 -0.0014176553 0.0027595322 0.00062143864 -1320.1278 0 Loop time of 1.91231 on 1 procs for 747 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.00005082 -1320.12779888 -1320.12779888 Force two-norm initial, final = 14.8592 3.25117e-06 Force max component initial, final = 14.2401 2.79703e-06 Final line search alpha, max atom move = 1 2.79703e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4036 | 1.4036 | 1.4036 | 0.0 | 73.40 Neigh | 0.27351 | 0.27351 | 0.27351 | 0.0 | 14.30 Comm | 0.066709 | 0.066709 | 0.066709 | 0.0 | 3.49 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.02 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.06 Other | | 0.1671 | | | 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: 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 = 209 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 : 1055225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055225 -1321.065 -1321.065 -4698.6094 -1093.5973 624.69302 -13626.924 -1321.065 0 1055300 -1321.1854 -1321.1854 -1442.9196 161.09717 -4081.8144 -408.04155 -1321.1854 0 1055400 -1321.1883 -1321.1883 -18.4985 -25.651308 -40.382153 10.537961 -1321.1883 0 1055500 -1321.1883 -1321.1883 23.790698 -4.7805658 40.878381 35.274281 -1321.1883 0 1055600 -1321.1883 -1321.1883 -0.13877785 -0.083056792 -2.3702363 2.0369595 -1321.1883 0 1055700 -1321.1883 -1321.1883 -0.96709518 0.21690032 -2.0940157 -1.0241702 -1321.1883 0 1055800 -1321.1883 -1321.1883 -0.2147737 -0.33679876 0.17581755 -0.48333989 -1321.1883 0 1055900 -1321.1883 -1321.1883 -0.30126645 -0.39846144 -0.56725886 0.061920945 -1321.1883 0 1056000 -1321.1883 -1321.1883 -0.14421629 -0.076638723 0.10528136 -0.46129151 -1321.1883 0 1056100 -1321.1883 -1321.1883 -0.087763708 0.32651784 -0.37060487 -0.21920409 -1321.1883 0 1056200 -1321.1883 -1321.1883 -0.088676597 -0.27575146 -0.26769865 0.27742032 -1321.1883 0 1056300 -1321.1883 -1321.1883 0.021080178 0.048104031 0.03814807 -0.023011565 -1321.1883 0 1056400 -1321.1883 -1321.1883 -0.00086254318 -0.0019911031 -0.00025171049 -0.00034481591 -1321.1883 0 1056500 -1321.1883 -1321.1883 1.9697528e-07 2.3613973e-07 4.644002e-07 -1.0961409e-07 -1321.1883 0 1056565 -1321.1883 -1321.1883 2.2629209e-09 -1.3262219e-08 -2.576998e-08 4.5820962e-08 -1321.1883 0 Loop time of 3.07243 on 1 procs for 1340 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.06501967 -1321.18829743 -1321.18829743 Force two-norm initial, final = 14.481 6.92185e-11 Force max component initial, final = 13.8115 4.64461e-11 Final line search alpha, max atom move = 1 4.64461e-11 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3606 | 2.3606 | 2.3606 | 0.0 | 76.83 Neigh | 0.26461 | 0.26461 | 0.26461 | 0.0 | 8.61 Comm | 0.13771 | 0.13771 | 0.13771 | 0.0 | 4.48 Output | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.02 Modify | 0.002058 | 0.002058 | 0.002058 | 0.0 | 0.07 Other | | 0.3069 | | | 9.99 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: 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 = 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 : 1056565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056565 -1322.051 -1322.051 -4350.9321 -1804.5838 1050.5952 -12298.808 -1322.051 0 1056600 -1322.1449 -1322.1449 -199.42019 2092.2323 -2352.6649 -337.82801 -1322.1449 0 1056700 -1322.1506 -1322.1506 5.2250239 -12.0369 1.1015592 26.610413 -1322.1506 0 1056800 -1322.1506 -1322.1506 -175.45476 -142.60985 -95.756222 -287.99822 -1322.1506 0 1056900 -1322.1506 -1322.1506 2.9886036 2.8248165 4.3205048 1.8204896 -1322.1506 0 1057000 -1322.1506 -1322.1506 -1.4267152 -0.99385779 -1.6363673 -1.6499205 -1322.1506 0 1057100 -1322.1506 -1322.1506 -0.38787072 -0.47062237 -0.50812874 -0.18486104 -1322.1506 0 1057200 -1322.1506 -1322.1506 0.035629179 0.024520961 0.057108716 0.02525786 -1322.1506 0 1057300 -1322.1506 -1322.1506 1.457638e-05 5.2928889e-05 5.4260319e-05 -6.3460067e-05 -1322.1506 0 1057308 -1322.1506 -1322.1506 5.0319435e-06 6.7165674e-05 0.00010077753 -0.00015284737 -1322.1506 0 Loop time of 1.62176 on 1 procs for 743 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 = -1322.05102832 -1322.15060208 -1322.15060208 Force two-norm initial, final = 13.1888 1.98228e-07 Force max component initial, final = 12.4582 1.54845e-07 Final line search alpha, max atom move = 1 1.54845e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0888 | 1.0888 | 1.0888 | 0.0 | 67.14 Neigh | 0.31248 | 0.31248 | 0.31248 | 0.0 | 19.27 Comm | 0.059058 | 0.059058 | 0.059058 | 0.0 | 3.64 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.06 Other | | 0.1601 | | | 9.87 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: 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 = 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 : 1057308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057308 -1322.8306 -1322.8306 -3345.2332 -2441.1503 1706.7537 -9301.3031 -1322.8306 0 1057400 -1322.888 -1322.888 -95.401369 -103.38192 -128.4603 -54.361882 -1322.888 0 1057500 -1322.8886 -1322.8886 3.424934 -1.3999425 5.9508294 5.7239152 -1322.8886 0 1057600 -1322.8886 -1322.8886 7.2119901 -10.574023 45.716369 -13.506376 -1322.8886 0 1057700 -1322.8886 -1322.8886 -0.32131757 -4.3072959 3.0962964 0.24704674 -1322.8886 0 1057800 -1322.8886 -1322.8886 -5.5569188 -8.5920424 -0.63722412 -7.4414899 -1322.8886 0 1057900 -1322.8886 -1322.8886 -0.25790684 -0.30011965 -0.21591526 -0.25768562 -1322.8886 0 1058000 -1322.8886 -1322.8886 -0.033991499 -0.03774976 -0.1227496 0.058524865 -1322.8886 0 1058100 -1322.8886 -1322.8886 -0.018286435 0.055565578 -0.22664526 0.11622038 -1322.8886 0 1058192 -1322.8886 -1322.8886 0.011239134 -0.027895982 0.022513184 0.039100202 -1322.8886 0 Loop time of 2.82045 on 1 procs for 884 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.83056244 -1322.88856261 -1322.88856261 Force two-norm initial, final = 10.3139 5.56806e-05 Force max component initial, final = 9.41706 3.95907e-05 Final line search alpha, max atom move = 1 3.95907e-05 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0797 | 2.0797 | 2.0797 | 0.0 | 73.74 Neigh | 0.29618 | 0.29618 | 0.29618 | 0.0 | 10.50 Comm | 0.12713 | 0.12713 | 0.12713 | 0.0 | 4.51 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.01 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.05 Other | | 0.3156 | | | 11.19 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 1058192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058192 -1323.2799 -1323.2799 -2038.0034 -3134.6846 2398.7036 -5378.0293 -1323.2799 0 1058200 -1323.2925 -1323.2925 379.22978 516.37594 376.36954 244.94387 -1323.2925 0 1058300 -1323.2981 -1323.2981 -75.959605 -288.10489 58.441705 1.7843653 -1323.2981 0 1058400 -1323.2983 -1323.2983 -16.352158 -2.5631725 -21.401268 -25.092034 -1323.2983 0 1058500 -1323.2983 -1323.2983 1.3107811 -3.9689508 5.1223234 2.7789706 -1323.2983 0 1058600 -1323.2983 -1323.2983 -1.3356654 -1.4699781 -0.1064408 -2.4305773 -1323.2983 0 1058700 -1323.2983 -1323.2983 -0.19714086 -0.5816014 0.047936652 -0.057757818 -1323.2983 0 1058800 -1323.2983 -1323.2983 -0.14754683 -0.34516784 0.12941444 -0.22688709 -1323.2983 0 1058900 -1323.2983 -1323.2983 -0.18344794 -0.14267685 -0.1273599 -0.28030705 -1323.2983 0 1059000 -1323.2983 -1323.2983 -0.0050065335 -0.0029751832 -0.010221789 -0.0018226282 -1323.2983 0 1059100 -1323.2983 -1323.2983 -0.00034668331 0.00018963252 -0.0040626913 0.0028330089 -1323.2983 0 1059200 -1323.2983 -1323.2983 -2.9337105e-05 -1.8969348e-05 -7.2430477e-05 3.3885091e-06 -1323.2983 0 1059218 -1323.2983 -1323.2983 -7.8177382e-06 -2.4250869e-05 5.5646037e-06 -4.766949e-06 -1323.2983 0 Loop time of 3.15664 on 1 procs for 1026 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.27988631 -1323.29829229 -1323.29829229 Force two-norm initial, final = 6.95424 3.81974e-08 Force max component initial, final = 5.44294 2.45422e-08 Final line search alpha, max atom move = 1 2.45422e-08 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3582 | 2.3582 | 2.3582 | 0.0 | 74.71 Neigh | 0.36355 | 0.36355 | 0.36355 | 0.0 | 11.52 Comm | 0.12868 | 0.12868 | 0.12868 | 0.0 | 4.08 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.01 Modify | 0.0015466 | 0.0015466 | 0.0015466 | 0.0 | 0.05 Other | | 0.3042 | | | 9.64 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: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 1059218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059218 -1323.35 -1323.35 -323.25591 -3256.7702 2990.1986 -703.19614 -1323.35 0 1059300 -1323.351 -1323.351 12.34754 -15.181998 -21.309291 73.53391 -1323.351 0 1059400 -1323.351 -1323.351 0.25807421 0.35830752 -0.025906862 0.44182198 -1323.351 0 1059500 -1323.351 -1323.351 -0.080911549 -0.072977674 -0.12118295 -0.048574025 -1323.351 0 1059600 -1323.351 -1323.351 0.0031175989 0.0027708527 0.0031364767 0.0034454672 -1323.351 0 1059695 -1323.351 -1323.351 -7.6725006e-08 8.8455402e-06 1.241849e-05 -2.1494205e-05 -1323.351 0 Loop time of 1.26933 on 1 procs for 477 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.35000546 -1323.35099831 -1323.35099831 Force two-norm initial, final = 4.53458 2.96069e-08 Force max component initial, final = 3.2954 2.17491e-08 Final line search alpha, max atom move = 1 2.17491e-08 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98891 | 0.98891 | 0.98891 | 0.0 | 77.91 Neigh | 0.12165 | 0.12165 | 0.12165 | 0.0 | 9.58 Comm | 0.062031 | 0.062031 | 0.062031 | 0.0 | 4.89 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.06 Other | | 0.09587 | | | 7.55 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 = 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 : 1059695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059695 -1323.1032 -1323.1032 1270.3925 -3091.6329 3481.4779 3421.3325 -1323.1032 0 1059700 -1323.1074 -1323.1074 -1879.9715 -4006.5682 2507.2239 -4140.5703 -1323.1074 0 1059800 -1323.1107 -1323.1107 84.609972 145.86315 46.521616 61.445147 -1323.1107 0 1059900 -1323.1107 -1323.1107 -9.2695518 -6.6584083 -8.1257136 -13.024533 -1323.1107 0 1060000 -1323.1107 -1323.1107 0.18873024 -1.0512556 0.17426412 1.4431822 -1323.1107 0 1060100 -1323.1107 -1323.1107 -0.0025020523 0.020200414 0.0018703442 -0.029576915 -1323.1107 0 1060184 -1323.1107 -1323.1107 -0.001975045 -0.0030332289 -0.0049278198 0.0020359138 -1323.1107 0 Loop time of 1.77986 on 1 procs for 489 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.10322575 -1323.11072383 -1323.11072383 Force two-norm initial, final = 5.94355 1.50633e-05 Force max component initial, final = 3.52266 4.98563e-06 Final line search alpha, max atom move = 1 4.98563e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2528 | 1.2528 | 1.2528 | 0.0 | 70.39 Neigh | 0.2561 | 0.2561 | 0.2561 | 0.0 | 14.39 Comm | 0.11091 | 0.11091 | 0.11091 | 0.0 | 6.23 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.05 Other | | 0.159 | | | 8.94 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 = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060184 -1322.6711 -1322.6711 2176.4619 -2757.2866 3371.9763 5914.696 -1322.6711 0 1060200 -1322.688 -1322.688 -573.03353 -944.68788 150.73007 -925.14278 -1322.688 0 1060300 -1322.6915 -1322.6915 26.833664 85.210149 -21.958742 17.249584 -1322.6915 0 1060400 -1322.6917 -1322.6917 22.607431 22.36571 11.129065 34.327516 -1322.6917 0 1060500 -1322.6917 -1322.6917 -3.5799111 -7.3455375 -5.1182101 1.7240144 -1322.6917 0 1060600 -1322.6917 -1322.6917 -0.037401353 -0.42155455 0.31837275 -0.0090222612 -1322.6917 0 1060700 -1322.6917 -1322.6917 -0.1654747 -0.4784018 0.17528877 -0.19331107 -1322.6917 0 1060800 -1322.6917 -1322.6917 -0.26668451 -0.285419 -0.53322381 0.01858927 -1322.6917 0 1060900 -1322.6917 -1322.6917 -0.092437559 -0.12563285 -0.051211084 -0.10046874 -1322.6917 0 1060995 -1322.6917 -1322.6917 0.014430463 0.031245088 -0.00083371321 0.012880013 -1322.6917 0 Loop time of 3.04513 on 1 procs for 811 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.67111875 -1322.69167045 -1322.69167045 Force two-norm initial, final = 7.66734 3.43355e-05 Force max component initial, final = 5.98537 3.16319e-05 Final line search alpha, max atom move = 1 3.16319e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0441 | 2.0441 | 2.0441 | 0.0 | 67.13 Neigh | 0.49691 | 0.49691 | 0.49691 | 0.0 | 16.32 Comm | 0.1773 | 0.1773 | 0.1773 | 0.0 | 5.82 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.04 Other | | 0.3252 | | | 10.68 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: 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 = 181 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 : 1060995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060995 -1322.1768 -1322.1768 2611.9054 -2314.8776 3084.266 7066.3278 -1322.1768 0 1061000 -1322.1933 -1322.1933 -5334.6678 -8274.8353 -915.61896 -6813.5492 -1322.1933 0 1061100 -1322.2044 -1322.2044 -116.45073 -114.16684 -198.17909 -37.006269 -1322.2044 0 1061200 -1322.2045 -1322.2045 6.8081395 13.282354 4.2090278 2.9330373 -1322.2045 0 1061300 -1322.2045 -1322.2045 0.95633303 1.3331905 0.53037655 1.0054321 -1322.2045 0 1061400 -1322.2045 -1322.2045 0.013648814 0.035126297 0.024965979 -0.019145834 -1322.2045 0 1061434 -1322.2045 -1322.2045 0.061565581 0.09592603 0.059390492 0.029380223 -1322.2045 0 Loop time of 0.893059 on 1 procs for 439 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 = -1322.17677563 -1322.20448698 -1322.20448698 Force two-norm initial, final = 8.44094 0.000149736 Force max component initial, final = 7.15224 9.71331e-05 Final line search alpha, max atom move = 1 9.71331e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57222 | 0.57222 | 0.57222 | 0.0 | 64.07 Neigh | 0.2063 | 0.2063 | 0.2063 | 0.0 | 23.10 Comm | 0.040349 | 0.040349 | 0.040349 | 0.0 | 4.52 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.07 Other | | 0.07337 | | | 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: 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 = 180 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061434 -1321.7039 -1321.7039 2526.0346 -1936.5969 2616.0359 6898.6649 -1321.7039 0 1061500 -1321.7294 -1321.7294 464.39199 814.53883 75.872358 502.76477 -1321.7294 0 1061600 -1321.73 -1321.73 -8.7085087 -22.849137 -15.703501 12.427113 -1321.73 0 1061700 -1321.7301 -1321.7301 4.493363 7.8743643 -1.0282749 6.6339997 -1321.7301 0 1061800 -1321.7301 -1321.7301 -0.65908547 6.7212195 -12.325364 3.6268886 -1321.7301 0 1061900 -1321.7301 -1321.7301 -0.071261443 -0.33724936 -0.07771802 0.20118306 -1321.7301 0 1062000 -1321.7301 -1321.7301 0.0059811676 0.02657314 0.00070255196 -0.0093321891 -1321.7301 0 1062100 -1321.7301 -1321.7301 0.015494456 0.02418324 0.016504474 0.0057956522 -1321.7301 0 1062200 -1321.7301 -1321.7301 -9.1083285e-05 -0.00036216907 0.00030012153 -0.00021120231 -1321.7301 0 1062210 -1321.7301 -1321.7301 -2.2386261e-05 -0.0001112388 5.1441152e-05 -7.3611314e-06 -1321.7301 0 Loop time of 2.26017 on 1 procs for 776 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.70385857 -1321.73005262 -1321.73005262 Force two-norm initial, final = 8.01579 3.49178e-07 Force max component initial, final = 6.98429 1.12661e-07 Final line search alpha, max atom move = 1 1.12661e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7059 | 1.7059 | 1.7059 | 0.0 | 75.48 Neigh | 0.24267 | 0.24267 | 0.24267 | 0.0 | 10.74 Comm | 0.10242 | 0.10242 | 0.10242 | 0.0 | 4.53 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.06 Other | | 0.2076 | | | 9.18 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: 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 = 166 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062210 -1321.2989 -1321.2989 2212.4354 -1464.72 2131.5779 5970.4483 -1321.2989 0 1062300 -1321.3183 -1321.3183 14.140182 26.31504 -19.388607 35.494112 -1321.3183 0 1062400 -1321.3186 -1321.3186 36.466295 61.530282 82.931498 -35.062896 -1321.3186 0 1062500 -1321.3186 -1321.3186 -3.0975397 -11.798572 0.90091134 1.6050413 -1321.3186 0 1062600 -1321.3186 -1321.3186 -2.0789822 -1.5362264 -0.25961923 -4.441101 -1321.3186 0 1062700 -1321.3186 -1321.3186 -0.041132789 0.42946685 -0.45516088 -0.097704339 -1321.3186 0 1062800 -1321.3186 -1321.3186 0.0024014241 0.020122397 -0.0052472565 -0.0076708686 -1321.3186 0 1062900 -1321.3186 -1321.3186 -0.00031951211 0.0018513806 0.0012085556 -0.0040184724 -1321.3186 0 1062987 -1321.3186 -1321.3186 1.9040199e-05 -2.5348672e-05 -0.00010280069 0.00018526996 -1321.3186 0 Loop time of 3.057 on 1 procs for 777 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.2988854 -1321.31861399 -1321.31861399 Force two-norm initial, final = 6.84559 2.17214e-07 Force max component initial, final = 6.04605 1.8761e-07 Final line search alpha, max atom move = 1 1.8761e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0681 | 2.0681 | 2.0681 | 0.0 | 67.65 Neigh | 0.52197 | 0.52197 | 0.52197 | 0.0 | 17.07 Comm | 0.19947 | 0.19947 | 0.19947 | 0.0 | 6.53 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.04 Other | | 0.2658 | | | 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: 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 = 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 : 1062987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062987 -1320.9872 -1320.9872 1695.9087 -1042.6109 1525.4158 4604.9212 -1320.9872 0 1063000 -1320.9968 -1320.9968 261.58049 88.55666 420.67702 275.50779 -1320.9968 0 1063100 -1320.9991 -1320.9991 -4.0048404 -28.136173 21.45371 -5.3320578 -1320.9991 0 1063200 -1320.9991 -1320.9991 3.0447889 3.5081882 2.4320675 3.194111 -1320.9991 0 1063300 -1320.9991 -1320.9991 0.51748396 1.4956907 -1.5718853 1.6286465 -1320.9991 0 1063400 -1320.9991 -1320.9991 -0.52278479 0.4868495 -0.39149451 -1.6637094 -1320.9991 0 1063500 -1320.9991 -1320.9991 0.075927068 0.14983189 0.13769069 -0.059741372 -1320.9991 0 1063600 -1320.9991 -1320.9991 0.018361988 -0.0071229724 0.038309532 0.023899406 -1320.9991 0 1063700 -1320.9991 -1320.9991 9.6910957e-05 0.0047508001 0.0029717304 -0.0074317976 -1320.9991 0 1063794 -1320.9991 -1320.9991 3.5787204e-07 -2.1916131e-06 -5.2944111e-06 8.5596403e-06 -1320.9991 0 Loop time of 2.06613 on 1 procs for 807 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 = -1320.98721334 -1320.99909077 -1320.99909077 Force two-norm initial, final = 5.22587 1.20081e-08 Force max component initial, final = 4.66427 8.66976e-09 Final line search alpha, max atom move = 1 8.66976e-09 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4607 | 1.4607 | 1.4607 | 0.0 | 70.70 Neigh | 0.36107 | 0.36107 | 0.36107 | 0.0 | 17.48 Comm | 0.068522 | 0.068522 | 0.068522 | 0.0 | 3.32 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.02 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.06 Other | | 0.1742 | | | 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: 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 = 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 : 1063794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063794 -1320.7813 -1320.7813 1088.5955 -747.31497 970.82653 3042.2748 -1320.7813 0 1063800 -1320.7848 -1320.7848 -128.35423 -604.89789 789.49662 -569.66141 -1320.7848 0 1063900 -1320.7866 -1320.7866 -34.231661 -118.96251 22.139167 -5.8716384 -1320.7866 0 1064000 -1320.7866 -1320.7866 -12.21851 -7.2156814 -11.700718 -17.739132 -1320.7866 0 1064100 -1320.7866 -1320.7866 1.3327946 1.0365036 -0.12585339 3.0877336 -1320.7866 0 1064200 -1320.7866 -1320.7866 -0.097387754 -0.024448871 -0.19064217 -0.077072218 -1320.7866 0 1064229 -1320.7866 -1320.7866 -0.0049979464 -0.12479408 0.089074298 0.020725946 -1320.7866 0 Loop time of 1.3996 on 1 procs for 435 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.78128627 -1320.78658564 -1320.78658564 Force two-norm initial, final = 3.4542 0.00015921 Force max component initial, final = 3.08202 0.000126444 Final line search alpha, max atom move = 1 0.000126444 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98424 | 0.98424 | 0.98424 | 0.0 | 70.32 Neigh | 0.29675 | 0.29675 | 0.29675 | 0.0 | 21.20 Comm | 0.047507 | 0.047507 | 0.047507 | 0.0 | 3.39 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.05 Other | | 0.0702 | | | 5.02 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: 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 = 126 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064229 -1320.6877 -1320.6877 510.91434 -342.95937 471.22066 1404.4817 -1320.6877 0 1064300 -1320.6888 -1320.6888 -17.699531 -3.9777256 -11.832664 -37.288203 -1320.6888 0 1064400 -1320.6889 -1320.6889 3.3031402 5.3729487 3.5599505 0.97652153 -1320.6889 0 1064500 -1320.6889 -1320.6889 0.7144858 1.0442604 0.90470823 0.19448872 -1320.6889 0 1064595 -1320.6889 -1320.6889 0.028650716 0.03586011 0.02929702 0.020795018 -1320.6889 0 Loop time of 1.0171 on 1 procs for 366 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.68771238 -1320.68886219 -1320.68886219 Force two-norm initial, final = 1.60121 6.25474e-05 Force max component initial, final = 1.423 3.63357e-05 Final line search alpha, max atom move = 1 3.63357e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75764 | 0.75764 | 0.75764 | 0.0 | 74.49 Neigh | 0.13868 | 0.13868 | 0.13868 | 0.0 | 13.63 Comm | 0.03178 | 0.03178 | 0.03178 | 0.0 | 3.12 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.05 Other | | 0.08831 | | | 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: 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 = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064595 -1320.7078 -1320.7078 -89.250264 54.236525 -75.0028 -246.98452 -1320.7078 0 1064600 -1320.7078 -1320.7078 33.863765 137.9655 16.400504 -52.774709 -1320.7078 0 1064700 -1320.7078 -1320.7078 1.538749 1.6460396 2.8718446 0.098362805 -1320.7078 0 1064800 -1320.7078 -1320.7078 -0.048070135 0.44879743 0.0048473716 -0.59785521 -1320.7078 0 1064900 -1320.7078 -1320.7078 0.15820573 0.50520521 0.40300288 -0.43359088 -1320.7078 0 1065000 -1320.7078 -1320.7078 0.0032842945 0.0027221302 0.0010613733 0.0060693799 -1320.7078 0 1065043 -1320.7078 -1320.7078 -0.0020829713 -0.0017889914 -0.00164501 -0.0028149125 -1320.7078 0 Loop time of 1.55037 on 1 procs for 448 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 = -1320.70776919 -1320.70780285 -1320.70780285 Force two-norm initial, final = 0.277092 4.24984e-06 Force max component initial, final = 0.250256 2.85221e-06 Final line search alpha, max atom move = 1 2.85221e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2574 | 1.2574 | 1.2574 | 0.0 | 81.10 Neigh | 0.074817 | 0.074817 | 0.074817 | 0.0 | 4.83 Comm | 0.049459 | 0.049459 | 0.049459 | 0.0 | 3.19 Output | 0.0090883 | 0.0090883 | 0.0090883 | 0.0 | 0.59 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.05 Other | | 0.1589 | | | 10.25 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: 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 = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065043 -1320.8412 -1320.8412 -715.08363 363.19062 -600.91228 -1907.5292 -1320.8412 0 1065100 -1320.8432 -1320.8432 5.7767628 101.64866 -76.770639 -7.5477282 -1320.8432 0 1065200 -1320.8433 -1320.8433 1.8181569 14.693005 -11.092593 1.8540587 -1320.8433 0 1065300 -1320.8433 -1320.8433 0.70644128 -0.58645962 0.075541619 2.6302418 -1320.8433 0 1065400 -1320.8433 -1320.8433 0.50743733 2.1356489 -0.71245392 0.099117062 -1320.8433 0 1065500 -1320.8433 -1320.8433 0.083149261 -0.049191517 0.059589433 0.23904987 -1320.8433 0 1065597 -1320.8433 -1320.8433 -0.0036727641 -0.0061102642 -0.0024823375 -0.0024256906 -1320.8433 0 Loop time of 1.83295 on 1 procs for 554 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 = -1320.84119839 -1320.84325368 -1320.84325368 Force two-norm initial, final = 2.13689 7.79339e-06 Force max component initial, final = 1.93278 6.19055e-06 Final line search alpha, max atom move = 1 6.19055e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2786 | 1.2786 | 1.2786 | 0.0 | 69.76 Neigh | 0.28962 | 0.28962 | 0.28962 | 0.0 | 15.80 Comm | 0.079277 | 0.079277 | 0.079277 | 0.0 | 4.33 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.05 Other | | 0.1842 | | | 10.05 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: 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 = 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 : 1065597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065597 -1321.0849 -1321.0849 -1167.9805 839.53427 -1054.7869 -3288.6889 -1321.0849 0 1065600 -1321.0858 -1321.0858 399.93013 -2389.3234 1438.7736 2150.3402 -1321.0858 0 1065700 -1321.0916 -1321.0916 -164.45355 -212.52982 -245.11296 -35.717861 -1321.0916 0 1065800 -1321.0916 -1321.0916 6.2813149 7.9573672 7.6072551 3.2793226 -1321.0916 0 1065900 -1321.0916 -1321.0916 -0.39188853 -0.48351985 0.35471147 -1.0468572 -1321.0916 0 1066000 -1321.0916 -1321.0916 -0.041187754 -0.17291174 0.084394903 -0.035046423 -1321.0916 0 1066100 -1321.0916 -1321.0916 -0.086458484 -0.13171532 -0.19218448 0.064524347 -1321.0916 0 1066200 -1321.0916 -1321.0916 -0.0024774197 0.00354082 -0.0085849604 -0.0023881187 -1321.0916 0 1066300 -1321.0916 -1321.0916 -0.00013317887 1.3066826e-05 3.6851529e-05 -0.00044945497 -1321.0916 0 1066327 -1321.0916 -1321.0916 3.760663e-07 -1.3996631e-06 4.9269107e-05 -4.6741245e-05 -1321.0916 0 Loop time of 2.70142 on 1 procs for 730 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.08490803 -1321.09163458 -1321.09163458 Force two-norm initial, final = 3.7453 7.27043e-08 Force max component initial, final = 3.33196 4.99117e-08 Final line search alpha, max atom move = 1 4.99117e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9814 | 1.9814 | 1.9814 | 0.0 | 73.35 Neigh | 0.3981 | 0.3981 | 0.3981 | 0.0 | 14.74 Comm | 0.1068 | 0.1068 | 0.1068 | 0.0 | 3.95 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.01 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.04 Other | | 0.2135 | | | 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: 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 = 172 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066327 -1321.4302 -1321.4302 -1737.1885 1082.3344 -1567.654 -4726.2459 -1321.4302 0 1066400 -1321.4436 -1321.4436 -19.639727 34.930859 -105.54839 11.698345 -1321.4436 0 1066500 -1321.4437 -1321.4437 3.5815854 -20.856656 18.148247 13.453165 -1321.4437 0 1066600 -1321.4437 -1321.4437 -8.4895865 -6.8528157 -13.632246 -4.9836974 -1321.4437 0 1066700 -1321.4437 -1321.4437 5.8673408 4.0413359 14.741109 -1.180422 -1321.4437 0 1066800 -1321.4437 -1321.4437 0.55725671 0.92690812 -0.56665728 1.3115193 -1321.4437 0 1066893 -1321.4437 -1321.4437 0.28904946 0.61678552 -0.0082506434 0.2586135 -1321.4437 0 Loop time of 2.04448 on 1 procs for 566 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.43024486 -1321.44374207 -1321.44374207 Force two-norm initial, final = 5.36194 0.000733531 Force max component initial, final = 4.78779 0.00062466 Final line search alpha, max atom move = 1 0.00062466 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2783 | 1.2783 | 1.2783 | 0.0 | 62.52 Neigh | 0.47183 | 0.47183 | 0.47183 | 0.0 | 23.08 Comm | 0.071669 | 0.071669 | 0.071669 | 0.0 | 3.51 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.04 Other | | 0.2216 | | | 10.84 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: 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 = 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 : 1066893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066893 -1321.8606 -1321.8606 -2086.4568 1487.8834 -2023.0741 -5724.1798 -1321.8606 0 1066900 -1321.8745 -1321.8745 -113.64411 -415.83393 -242.43118 317.33278 -1321.8745 0 1067000 -1321.8809 -1321.8809 -45.297025 -152.18189 20.083649 -3.792833 -1321.8809 0 1067100 -1321.8811 -1321.8811 7.5365732 7.6715533 8.3381127 6.6000537 -1321.8811 0 1067200 -1321.8811 -1321.8811 -4.9942643 1.1948185 -8.5719249 -7.6056864 -1321.8811 0 1067300 -1321.8811 -1321.8811 -0.30709342 1.1989901 -3.6997024 1.579432 -1321.8811 0 1067400 -1321.8811 -1321.8811 0.31009382 0.20295132 0.42390201 0.30342812 -1321.8811 0 1067500 -1321.8811 -1321.8811 -0.0042194469 0.018129493 -0.0050176918 -0.025770141 -1321.8811 0 1067508 -1321.8811 -1321.8811 -0.0010088984 -0.00031742379 -0.0019238708 -0.00078540049 -1321.8811 0 Loop time of 1.87615 on 1 procs for 615 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.86059016 -1321.88105913 -1321.88105913 Force two-norm initial, final = 6.57686 3.16396e-06 Force max component initial, final = 5.79761 1.94821e-06 Final line search alpha, max atom move = 1 1.94821e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2989 | 1.2989 | 1.2989 | 0.0 | 69.23 Neigh | 0.31325 | 0.31325 | 0.31325 | 0.0 | 16.70 Comm | 0.078548 | 0.078548 | 0.078548 | 0.0 | 4.19 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.02 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.06 Other | | 0.1839 | | | 9.80 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 164 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067508 -1322.3437 -1322.3437 -2350.0386 1829.8463 -2474.9337 -6405.0285 -1322.3437 0 1067600 -1322.369 -1322.369 -79.134012 -143.25815 -69.841744 -24.30214 -1322.369 0 1067700 -1322.3692 -1322.3692 2.688815 9.1693809 2.4539856 -3.5569215 -1322.3692 0 1067800 -1322.3692 -1322.3692 -2.9760999 -4.0553596 1.5443971 -6.4173372 -1322.3692 0 1067900 -1322.3692 -1322.3692 0.14899079 -0.10590536 -0.093997651 0.64687539 -1322.3692 0 1067979 -1322.3692 -1322.3692 -0.18800335 -0.18286643 0.11020614 -0.49134974 -1322.3692 0 Loop time of 1.11028 on 1 procs for 471 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.34367427 -1322.36922643 -1322.36922643 Force two-norm initial, final = 7.46243 0.00066797 Force max component initial, final = 6.48571 0.000497565 Final line search alpha, max atom move = 1 0.000497565 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79252 | 0.79252 | 0.79252 | 0.0 | 71.38 Neigh | 0.17694 | 0.17694 | 0.17694 | 0.0 | 15.94 Comm | 0.045296 | 0.045296 | 0.045296 | 0.0 | 4.08 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.07 Other | | 0.09457 | | | 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: 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 = 153 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 : 1067979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067979 -1322.825 -1322.825 -2281.4108 2266.7736 -2858.3097 -6252.6964 -1322.825 0 1068000 -1322.8463 -1322.8463 119.17458 -81.676209 702.02149 -262.82153 -1322.8463 0 1068100 -1322.8497 -1322.8497 24.479817 25.950148 62.614847 -15.125544 -1322.8497 0 1068200 -1322.8498 -1322.8498 -6.1996418 -36.099311 -0.036344902 17.53673 -1322.8498 0 1068300 -1322.8498 -1322.8498 -12.794016 -2.8747896 -23.200786 -12.306473 -1322.8498 0 1068400 -1322.8498 -1322.8498 -0.39540555 -0.87981003 -0.11091078 -0.19549584 -1322.8498 0 1068500 -1322.8498 -1322.8498 -0.46298437 -0.5026024 -0.39060489 -0.49574582 -1322.8498 0 1068533 -1322.8498 -1322.8498 0.043718536 0.057558345 0.032014775 0.041582488 -1322.8498 0 Loop time of 1.2139 on 1 procs for 554 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.82497398 -1322.84977967 -1322.84977967 Force two-norm initial, final = 7.58187 0.000202107 Force max component initial, final = 6.32986 5.82437e-05 Final line search alpha, max atom move = 1 5.82437e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.786 | 0.786 | 0.786 | 0.0 | 64.75 Neigh | 0.2411 | 0.2411 | 0.2411 | 0.0 | 19.86 Comm | 0.065639 | 0.065639 | 0.065639 | 0.0 | 5.41 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.03 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.08 Other | | 0.1199 | | | 9.88 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 = 180 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 : 1068533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068533 -1323.2154 -1323.2154 -1785.0546 2681.0124 -3128.377 -4907.7994 -1323.2154 0 1068600 -1323.231 -1323.231 73.134054 107.25067 220.90425 -108.75276 -1323.231 0 1068700 -1323.2315 -1323.2315 12.790298 9.5093392 11.333138 17.528415 -1323.2315 0 1068800 -1323.2315 -1323.2315 -3.1328116 0.33362844 8.5998372 -18.3319 -1323.2315 0 1068900 -1323.2315 -1323.2315 1.9109783 11.591036 -4.911451 -0.94664992 -1323.2315 0 1069000 -1323.2315 -1323.2315 -0.072247413 -0.05289472 -0.13675323 -0.02709429 -1323.2315 0 1069100 -1323.2315 -1323.2315 -0.016442905 -0.030098639 -0.023568143 0.0043380688 -1323.2315 0 1069200 -1323.2315 -1323.2315 -0.0021253112 -0.0033936659 0.0005124941 -0.0034947617 -1323.2315 0 1069300 -1323.2315 -1323.2315 -2.2244383e-07 7.2608575e-08 -4.1363209e-07 -3.2630797e-07 -1323.2315 0 1069328 -1323.2315 -1323.2315 -1.0606614e-08 -1.6697122e-08 1.3435219e-08 -2.855794e-08 -1323.2315 0 Loop time of 2.32668 on 1 procs for 795 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.215438 -1323.23148623 -1323.23148623 Force two-norm initial, final = 6.67074 6.73538e-11 Force max component initial, final = 4.96717 2.8905e-11 Final line search alpha, max atom move = 1 2.8905e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6133 | 1.6133 | 1.6133 | 0.0 | 69.34 Neigh | 0.30717 | 0.30717 | 0.30717 | 0.0 | 13.20 Comm | 0.17688 | 0.17688 | 0.17688 | 0.0 | 7.60 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.02 Modify | 0.0014744 | 0.0014744 | 0.0014744 | 0.0 | 0.06 Other | | 0.2275 | | | 9.78 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: 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 = 198 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 : 1069328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069328 -1323.3947 -1323.3947 -774.70125 3072.9803 -3185.0522 -2212.0318 -1323.3947 0 1069400 -1323.3985 -1323.3985 20.859594 4.7548244 20.694266 37.129691 -1323.3985 0 1069500 -1323.3986 -1323.3986 1.7747704 1.9753856 3.981082 -0.63215631 -1323.3986 0 1069600 -1323.3986 -1323.3986 -5.3574221 -5.2724264 -1.0826916 -9.7171484 -1323.3986 0 1069700 -1323.3986 -1323.3986 -0.12805441 -0.50782672 -0.055706073 0.17936954 -1323.3986 0 1069800 -1323.3986 -1323.3986 -0.0022892111 0.00035361812 -0.0064905424 -0.00073070901 -1323.3986 0 1069900 -1323.3986 -1323.3986 -2.6463559e-06 -3.4888918e-05 1.3804588e-05 1.3145262e-05 -1323.3986 0 1069912 -1323.3986 -1323.3986 -1.5805789e-06 -5.2920803e-07 4.6094524e-07 -4.6734739e-06 -1323.3986 0 Loop time of 2.28563 on 1 procs for 584 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.39470342 -1323.3985629 -1323.3985629 Force two-norm initial, final = 5.05663 1.15046e-08 Force max component initial, final = 3.22299 4.72929e-09 Final line search alpha, max atom move = 1 4.72929e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5764 | 1.5764 | 1.5764 | 0.0 | 68.97 Neigh | 0.34212 | 0.34212 | 0.34212 | 0.0 | 14.97 Comm | 0.14935 | 0.14935 | 0.14935 | 0.0 | 6.53 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.05 Other | | 0.2164 | | | 9.47 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 = 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 : 1069912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069912 -1323.242 -1323.242 786.00246 3304.8538 -2958.2099 2011.3635 -1323.242 0 1070000 -1323.2451 -1323.2451 -20.152401 0.59203363 -130.46304 69.413803 -1323.2451 0 1070100 -1323.2451 -1323.2451 -1.4567974 -7.4166554 -14.661236 17.707499 -1323.2451 0 1070200 -1323.2451 -1323.2451 0.60431984 -0.93882702 -1.565554 4.3173405 -1323.2451 0 1070300 -1323.2451 -1323.2451 0.099601013 0.11061967 0.15897995 0.029203422 -1323.2451 0 1070400 -1323.2451 -1323.2451 -0.0032948243 0.021481921 0.025889515 -0.057255909 -1323.2451 0 1070447 -1323.2451 -1323.2451 0.010747984 -0.15460689 0.045421379 0.14142947 -1323.2451 0 Loop time of 1.35733 on 1 procs for 535 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 = -1323.24197616 -1323.24509594 -1323.24509594 Force two-norm initial, final = 4.96983 0.000243751 Force max component initial, final = 3.34397 0.000156415 Final line search alpha, max atom move = 1 0.000156415 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0221 | 1.0221 | 1.0221 | 0.0 | 75.30 Neigh | 0.17732 | 0.17732 | 0.17732 | 0.0 | 13.06 Comm | 0.045507 | 0.045507 | 0.045507 | 0.0 | 3.35 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.07 Other | | 0.1112 | | | 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: 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 = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070447 -1322.7005 -1322.7005 2642.6615 3199.9832 -2472.5492 7200.5504 -1322.7005 0 1070500 -1322.7294 -1322.7294 94.722002 301.4289 38.348139 -55.611028 -1322.7294 0 1070600 -1322.7307 -1322.7307 -14.498659 -7.9758854 -1.4938732 -34.026217 -1322.7307 0 1070700 -1322.7307 -1322.7307 -3.1295306 0.14886367 -5.8616116 -3.6758439 -1322.7307 0 1070800 -1322.7308 -1322.7308 1.0482932 0.19593508 0.8806412 2.0683034 -1322.7308 0 1070900 -1322.7308 -1322.7308 -0.01626099 -0.46460188 0.48890227 -0.073083352 -1322.7308 0 1071000 -1322.7308 -1322.7308 -0.00023856518 -0.020691518 -0.0052305276 0.02520635 -1322.7308 0 1071028 -1322.7308 -1322.7308 -0.0011740747 -0.044805475 0.0024216361 0.038861615 -1322.7308 0 Loop time of 1.32093 on 1 procs for 581 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 = -1322.70048361 -1322.73075224 -1322.73075224 Force two-norm initial, final = 8.66877 8.40911e-05 Force max component initial, final = 7.28631 4.53454e-05 Final line search alpha, max atom move = 1 4.53454e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93075 | 0.93075 | 0.93075 | 0.0 | 70.46 Neigh | 0.22113 | 0.22113 | 0.22113 | 0.0 | 16.74 Comm | 0.056352 | 0.056352 | 0.056352 | 0.0 | 4.27 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.03 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.07 Other | | 0.1114 | | | 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: 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 = 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 : 1071028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071028 -1321.831 -1321.831 4372.6722 2768.8638 -1810.1485 12159.301 -1321.831 0 1071100 -1321.9088 -1321.9088 103.37782 -284.72588 186.81017 408.04917 -1321.9088 0 1071200 -1321.9109 -1321.9109 17.013051 41.997425 -38.572302 47.614031 -1321.9109 0 1071300 -1321.911 -1321.911 -15.73876 -32.970821 1.2942096 -15.539669 -1321.911 0 1071400 -1321.911 -1321.911 0.71495119 -0.86255266 3.3660095 -0.35860328 -1321.911 0 1071500 -1321.911 -1321.911 -1.8788566 -1.2555907 -2.8505456 -1.5304334 -1321.911 0 1071600 -1321.911 -1321.911 0.011599417 -0.020111585 0.086668923 -0.031759089 -1321.911 0 1071700 -1321.911 -1321.911 0.001622146 0.040190409 -0.056495369 0.021171398 -1321.911 0 1071800 -1321.911 -1321.911 1.636518e-06 -9.6965227e-07 4.5392481e-06 1.3399583e-06 -1321.911 0 1071857 -1321.911 -1321.911 -2.4525866e-07 -2.2811468e-07 -2.9724988e-08 -4.7793633e-07 -1321.911 0 Loop time of 2.75225 on 1 procs for 829 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 = -1321.83102245 -1321.91098 -1321.91098 Force two-norm initial, final = 13.3265 5.40755e-10 Force max component initial, final = 12.3072 4.83698e-10 Final line search alpha, max atom move = 1 4.83698e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8302 | 1.8302 | 1.8302 | 0.0 | 66.50 Neigh | 0.48055 | 0.48055 | 0.48055 | 0.0 | 17.46 Comm | 0.15411 | 0.15411 | 0.15411 | 0.0 | 5.60 Output | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.02 Modify | 0.0015404 | 0.0015404 | 0.0015404 | 0.0 | 0.06 Other | | 0.2853 | | | 10.37 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: 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 = 250 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 : 1071857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071857 -1320.7774 -1320.7774 5566.2906 2037.8649 -1175.7987 15836.806 -1320.7774 0 1071900 -1320.8972 -1320.8972 -279.58578 -111.92557 -680.47579 -46.355967 -1320.8972 0 1072000 -1320.9036 -1320.9036 -94.270771 -36.95657 72.163892 -318.01963 -1320.9036 0 1072100 -1320.9037 -1320.9037 9.2197281 3.4816881 4.4625802 19.714916 -1320.9037 0 1072200 -1320.9038 -1320.9038 -2.5380071 -3.777454 -2.0837285 -1.7528387 -1320.9038 0 1072300 -1320.9038 -1320.9038 -0.37229857 -0.37163568 -0.082966224 -0.66229382 -1320.9038 0 1072400 -1320.9038 -1320.9038 0.10362849 -0.25980218 -1.8060447 2.3767324 -1320.9038 0 1072500 -1320.9038 -1320.9038 1.2476412 1.2419974 1.1800308 1.3208954 -1320.9038 0 1072600 -1320.9038 -1320.9038 0.091939562 0.14300456 0.13363022 -0.00081609888 -1320.9038 0 1072700 -1320.9038 -1320.9038 -0.01574821 -0.02107735 -0.010115085 -0.016052195 -1320.9038 0 1072800 -1320.9038 -1320.9038 0.022449972 0.033967058 0.024191171 0.0091916861 -1320.9038 0 1072900 -1320.9038 -1320.9038 -0.00018304342 -7.705024e-05 -0.00025952358 -0.00021255643 -1320.9038 0 1072981 -1320.9038 -1320.9038 7.5104163e-07 8.1926694e-07 8.2486604e-07 6.0899193e-07 -1320.9038 0 Loop time of 2.6511 on 1 procs for 1124 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 = -1320.77735862 -1320.9037833 -1320.9037833 Force two-norm initial, final = 16.9469 1.35005e-09 Force max component initial, final = 16.0361 8.35718e-10 Final line search alpha, max atom move = 1 8.35718e-10 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8684 | 1.8684 | 1.8684 | 0.0 | 70.48 Neigh | 0.3758 | 0.3758 | 0.3758 | 0.0 | 14.18 Comm | 0.10102 | 0.10102 | 0.10102 | 0.0 | 3.81 Output | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.02 Modify | 0.0017786 | 0.0017786 | 0.0017786 | 0.0 | 0.07 Other | | 0.3035 | | | 11.45 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: 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 = 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 : 1072981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072981 -1319.6822 -1319.6822 6008.3662 1221.5863 -683.56967 17487.082 -1319.6822 0 1073000 -1319.8133 -1319.8133 181.94523 -3104.543 -278.89813 3929.2768 -1319.8133 0 1073100 -1319.8311 -1319.8311 -57.1624 -23.230324 -43.111029 -105.14585 -1319.8311 0 1073200 -1319.8313 -1319.8313 48.006546 -12.357672 74.742179 81.635132 -1319.8313 0 1073300 -1319.8313 -1319.8313 -5.851986 -12.596443 6.0940449 -11.05356 -1319.8313 0 1073400 -1319.8313 -1319.8313 -22.554712 -24.053461 13.953407 -57.564081 -1319.8313 0 1073500 -1319.8313 -1319.8313 -1.6292149 -1.7445486 -3.8618395 0.71874339 -1319.8313 0 1073600 -1319.8313 -1319.8313 -0.36288055 0.093847508 -0.63314122 -0.54934795 -1319.8313 0 1073700 -1319.8313 -1319.8313 -0.51569408 -2.0657962 -0.83595606 1.35467 -1319.8313 0 1073800 -1319.8313 -1319.8313 0.38285905 0.7176681 -0.25456676 0.6854758 -1319.8313 0 1073900 -1319.8313 -1319.8313 -0.086831974 -0.074618229 -0.048686012 -0.13719168 -1319.8313 0 1074000 -1319.8313 -1319.8313 -0.0061504013 -0.010538476 -0.0023408134 -0.0055719149 -1319.8313 0 1074100 -1319.8313 -1319.8313 -7.6195731e-06 2.1727462e-05 1.8903513e-05 -6.3489695e-05 -1319.8313 0 1074188 -1319.8313 -1319.8313 5.0594693e-08 2.8710737e-09 -1.4966438e-07 2.9857739e-07 -1319.8313 0 Loop time of 3.51323 on 1 procs for 1207 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.68215589 -1319.83130083 -1319.83130083 Force two-norm initial, final = 18.5751 7.12008e-10 Force max component initial, final = 17.7165 3.02467e-10 Final line search alpha, max atom move = 1 3.02467e-10 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7649 | 2.7649 | 2.7649 | 0.0 | 78.70 Neigh | 0.28447 | 0.28447 | 0.28447 | 0.0 | 8.10 Comm | 0.17529 | 0.17529 | 0.17529 | 0.0 | 4.99 Output | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.02 Modify | 0.0018623 | 0.0018623 | 0.0018623 | 0.0 | 0.05 Other | | 0.2861 | | | 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: 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 = 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 : 1074188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074188 -1318.6356 -1318.6356 5929.1443 459.33873 -336.43529 17664.53 -1318.6356 0 1074200 -1318.7563 -1318.7563 1251.1408 1734.3249 1349.4159 669.68166 -1318.7563 0 1074300 -1318.7826 -1318.7826 -193.23273 -735.76492 136.01343 20.053317 -1318.7826 0 1074400 -1318.7841 -1318.7841 -4.4928416 10.532857 -31.997756 7.9863742 -1318.7841 0 1074500 -1318.7841 -1318.7841 6.4790127 16.858021 2.9311105 -0.35209339 -1318.7841 0 1074600 -1318.7841 -1318.7841 0.81942208 2.2778736 0.8977317 -0.71733906 -1318.7841 0 1074700 -1318.7841 -1318.7841 1.369 2.3387105 1.1088694 0.65942022 -1318.7841 0 1074800 -1318.7841 -1318.7841 0.010497281 0.16592564 -0.045081309 -0.089352493 -1318.7841 0 1074900 -1318.7841 -1318.7841 -0.0012134514 0.034695989 -0.035456217 -0.0028801259 -1318.7841 0 1075000 -1318.7841 -1318.7841 -4.0805205e-05 -5.9054545e-05 -4.9470427e-05 -1.3890644e-05 -1318.7841 0 1075013 -1318.7841 -1318.7841 -6.0620156e-06 6.7703813e-06 -1.9861795e-05 -5.094633e-06 -1318.7841 0 Loop time of 1.8187 on 1 procs for 825 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 = -1318.63564672 -1318.78413539 -1318.78413539 Force two-norm initial, final = 18.7026 3.41185e-08 Force max component initial, final = 17.9069 2.01458e-08 Final line search alpha, max atom move = 1 2.01458e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.208 | 1.208 | 1.208 | 0.0 | 66.42 Neigh | 0.31569 | 0.31569 | 0.31569 | 0.0 | 17.36 Comm | 0.08789 | 0.08789 | 0.08789 | 0.0 | 4.83 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.02 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.07 Other | | 0.2054 | | | 11.30 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: 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 = 195 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 : 1075013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075013 -1317.6852 -1317.6852 5532.0368 -31.342009 -120.72602 16748.179 -1317.6852 0 1075100 -1317.816 -1317.816 -519.70815 -722.31625 -281.60395 -555.20425 -1317.816 0 1075200 -1317.8169 -1317.8169 -16.58913 -8.1224217 -18.284988 -23.35998 -1317.8169 0 1075300 -1317.817 -1317.817 4.4375715 12.60009 -1.3073773 2.0200014 -1317.817 0 1075400 -1317.817 -1317.817 -0.1020972 -4.4065452 -0.46662013 4.5668737 -1317.817 0 1075500 -1317.817 -1317.817 1.4668529 0.2001984 1.4906115 2.7097489 -1317.817 0 1075600 -1317.817 -1317.817 0.057925776 0.43910538 -0.21836587 -0.046962182 -1317.817 0 1075700 -1317.817 -1317.817 0.0015331292 0.0036387635 -0.0012005222 0.0021611462 -1317.817 0 1075800 -1317.817 -1317.817 5.0146081e-08 8.3426073e-09 3.4649197e-08 1.0744644e-07 -1317.817 0 1075883 -1317.817 -1317.817 2.296819e-09 2.182928e-08 -8.624099e-09 -6.3147236e-09 -1317.817 0 Loop time of 2.3475 on 1 procs for 870 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.68521298 -1317.81699193 -1317.81699193 Force two-norm initial, final = 17.7124 3.07141e-11 Force max component initial, final = 16.9885 2.21581e-11 Final line search alpha, max atom move = 1 2.21581e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6272 | 1.6272 | 1.6272 | 0.0 | 69.32 Neigh | 0.46276 | 0.46276 | 0.46276 | 0.0 | 19.71 Comm | 0.086398 | 0.086398 | 0.086398 | 0.0 | 3.68 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.01 Modify | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.06 Other | | 0.1694 | | | 7.22 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 = 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 : 1075883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075883 -1316.8463 -1316.8463 4950.5909 -381.41139 -33.082784 15266.267 -1316.8463 0 1075900 -1316.9407 -1316.9407 -2631.4545 -4658.6695 -782.60742 -2453.0867 -1316.9407 0 1076000 -1316.955 -1316.955 -210.81999 -269.79293 -331.8155 -30.851557 -1316.955 0 1076100 -1316.9553 -1316.9553 -11.383709 -19.110581 -11.802181 -3.238366 -1316.9553 0 1076200 -1316.9553 -1316.9553 -2.2193718 -1.0392476 1.2172185 -6.8360864 -1316.9553 0 1076300 -1316.9553 -1316.9553 -1.4220068 -6.5484093 5.372901 -3.0905122 -1316.9553 0 1076400 -1316.9553 -1316.9553 0.14792163 -0.048000792 0.048627446 0.44313824 -1316.9553 0 1076500 -1316.9553 -1316.9553 -0.036067142 -0.031941517 -0.052246635 -0.024013274 -1316.9553 0 1076600 -1316.9553 -1316.9553 1.6563106e-05 -1.5205763e-05 -2.4922952e-05 8.9818032e-05 -1316.9553 0 1076700 -1316.9553 -1316.9553 -4.2165077e-06 -4.0572921e-05 1.1812836e-05 1.6110562e-05 -1316.9553 0 1076800 -1316.9553 -1316.9553 -5.9285642e-09 -8.5112489e-09 -1.9503329e-09 -7.3241108e-09 -1316.9553 0 1076810 -1316.9553 -1316.9553 -3.055e-08 -1.0632865e-08 -4.5841478e-08 -3.5175657e-08 -1316.9553 0 Loop time of 2.49746 on 1 procs for 927 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.84634656 -1316.95530741 -1316.95530741 Force two-norm initial, final = 16.1363 6.36569e-11 Force max component initial, final = 15.4946 4.65505e-11 Final line search alpha, max atom move = 1 4.65505e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8076 | 1.8076 | 1.8076 | 0.0 | 72.38 Neigh | 0.32834 | 0.32834 | 0.32834 | 0.0 | 13.15 Comm | 0.12052 | 0.12052 | 0.12052 | 0.0 | 4.83 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.02 Modify | 0.0016634 | 0.0016634 | 0.0016634 | 0.0 | 0.07 Other | | 0.2388 | | | 9.56 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: 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 = 235 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 : 1076810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076810 -1317.0857 -1317.0857 -709.15055 -207.0755 207.69999 -2128.0761 -1317.0857 0 1076900 -1317.0881 -1317.0881 -65.432299 -56.108793 -26.501166 -113.68694 -1317.0881 0 1077000 -1317.0882 -1317.0882 -4.8711998 -16.503691 -0.6941995 2.5842908 -1317.0882 0 1077100 -1317.0882 -1317.0882 -0.81166057 -2.6396753 0.82163191 -0.61693829 -1317.0882 0 1077200 -1317.0882 -1317.0882 0.14668747 1.4700854 0.62246247 -1.6524854 -1317.0882 0 1077300 -1317.0882 -1317.0882 0.02020815 -0.12770257 0.1863083 0.0020187199 -1317.0882 0 1077400 -1317.0882 -1317.0882 -3.6385539e-05 0.00010765204 -0.00012119426 -9.5614406e-05 -1317.0882 0 1077500 -1317.0882 -1317.0882 -2.9948623e-05 -4.4425263e-06 -6.6258282e-05 -1.914506e-05 -1317.0882 0 1077600 -1317.0882 -1317.0882 -1.2501636e-06 -1.2096832e-06 -1.9101031e-06 -6.3070459e-07 -1317.0882 0 1077634 -1317.0882 -1317.0882 5.1414605e-08 7.2296434e-08 5.9805573e-08 2.2141809e-08 -1317.0882 0 Loop time of 2.53485 on 1 procs for 824 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.08568357 -1317.08815178 -1317.08815178 Force two-norm initial, final = 2.26654 1.27379e-10 Force max component initial, final = 2.16112 7.34129e-11 Final line search alpha, max atom move = 1 7.34129e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0168 | 2.0168 | 2.0168 | 0.0 | 79.56 Neigh | 0.19127 | 0.19127 | 0.19127 | 0.0 | 7.55 Comm | 0.13975 | 0.13975 | 0.13975 | 0.0 | 5.51 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.01 Modify | 0.0015566 | 0.0015566 | 0.0015566 | 0.0 | 0.06 Other | | 0.1851 | | | 7.30 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: 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 = 142 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 : 1077634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077634 -1316.258 -1316.258 4323.6762 -514.66141 65.566285 13420.124 -1316.258 0 1077700 -1316.3385 -1316.3385 -64.796642 -88.853533 1.5001701 -107.03656 -1316.3385 0 1077800 -1316.3421 -1316.3421 6.3669238 14.911402 16.619902 -12.430533 -1316.3421 0 1077900 -1316.3422 -1316.3422 -1.0233148 2.0601252 1.0547259 -6.1847957 -1316.3422 0 1078000 -1316.3422 -1316.3422 0.38902016 7.0437471 -5.5323051 -0.34438147 -1316.3422 0 1078100 -1316.3422 -1316.3422 -0.065229208 1.1453002 0.074530178 -1.415518 -1316.3422 0 1078200 -1316.3422 -1316.3422 -0.00031666168 -0.0016308463 0.0032363675 -0.0025555062 -1316.3422 0 1078300 -1316.3422 -1316.3422 3.0373042e-05 6.2506321e-05 1.8407341e-05 1.0205465e-05 -1316.3422 0 1078400 -1316.3422 -1316.3422 5.3531758e-07 -6.0891375e-08 7.2762106e-07 9.3922306e-07 -1316.3422 0 1078500 -1316.3422 -1316.3422 -4.7656585e-09 9.9826486e-09 2.4854659e-08 -4.9134283e-08 -1316.3422 0 1078600 -1316.3422 -1316.3422 -6.2654892e-09 -2.0447659e-08 1.9415057e-08 -1.7763866e-08 -1316.3422 0 1078603 -1316.3422 -1316.3422 -6.0333052e-09 -1.7414345e-09 -1.4892764e-08 -1.4657169e-09 -1316.3422 0 Loop time of 3.03439 on 1 procs for 969 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.25804163 -1316.34221264 -1316.34221264 Force two-norm initial, final = 14.1811 1.7838e-11 Force max component initial, final = 13.6273 1.51295e-11 Final line search alpha, max atom move = 1 1.51295e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2085 | 2.2085 | 2.2085 | 0.0 | 72.78 Neigh | 0.37424 | 0.37424 | 0.37424 | 0.0 | 12.33 Comm | 0.15349 | 0.15349 | 0.15349 | 0.0 | 5.06 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.01 Modify | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 0.06 Other | | 0.2958 | | | 9.75 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: 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 = 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 : 1078603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078603 -1315.6484 -1315.6484 3613.0887 -679.46477 73.987746 11444.743 -1315.6484 0 1078700 -1315.7101 -1315.7101 31.294252 77.895423 42.372657 -26.385324 -1315.7101 0 1078800 -1315.7103 -1315.7103 18.810448 17.217818 45.176451 -5.9629254 -1315.7103 0 1078900 -1315.7103 -1315.7103 -6.8862751 -3.316791 -26.774915 9.4328805 -1315.7103 0 1079000 -1315.7103 -1315.7103 -0.52393463 0.40431059 5.65413 -7.6302445 -1315.7103 0 1079100 -1315.7103 -1315.7103 -0.48610682 -0.33199401 -0.47415121 -0.65217524 -1315.7103 0 1079200 -1315.7103 -1315.7103 0.047354717 0.12734529 0.02631019 -0.011591328 -1315.7103 0 1079300 -1315.7103 -1315.7103 0.12483042 0.10175533 0.13513504 0.1376009 -1315.7103 0 1079380 -1315.7103 -1315.7103 -0.0085313725 -0.025943411 0.0028560238 -0.0025067308 -1315.7103 0 Loop time of 2.11832 on 1 procs for 777 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.64835382 -1315.7103142 -1315.7103142 Force two-norm initial, final = 12.1035 4.81933e-05 Force max component initial, final = 11.6273 2.63702e-05 Final line search alpha, max atom move = 1 2.63702e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5814 | 1.5814 | 1.5814 | 0.0 | 74.65 Neigh | 0.25687 | 0.25687 | 0.25687 | 0.0 | 12.13 Comm | 0.078461 | 0.078461 | 0.078461 | 0.0 | 3.70 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.02 Modify | 0.001585 | 0.001585 | 0.001585 | 0.0 | 0.07 Other | | 0.1996 | | | 9.42 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: 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 = 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 : 1079380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079380 -1315.1462 -1315.1462 2979.0254 -692.93558 123.54234 9506.4695 -1315.1462 0 1079400 -1315.185 -1315.185 271.93985 124.57894 123.67893 567.56169 -1315.185 0 1079500 -1315.1892 -1315.1892 38.85138 -177.29451 158.37046 135.47819 -1315.1892 0 1079600 -1315.1894 -1315.1894 23.059174 16.543387 33.39945 19.234685 -1315.1894 0 1079700 -1315.1894 -1315.1894 -1.9274266 0.50965636 2.4803403 -8.7722765 -1315.1894 0 1079800 -1315.1894 -1315.1894 -0.8746301 -1.0432407 -1.0027165 -0.57793314 -1315.1894 0 1079900 -1315.1894 -1315.1894 0.086718966 -0.5510883 0.36677565 0.44446955 -1315.1894 0 1080000 -1315.1894 -1315.1894 0.04247101 0.29534088 0.32724495 -0.49517281 -1315.1894 0 1080100 -1315.1894 -1315.1894 -0.31833905 -0.36985337 -0.1761104 -0.40905337 -1315.1894 0 1080169 -1315.1894 -1315.1894 0.034195387 0.056746149 0.031948906 0.013891105 -1315.1894 0 Loop time of 2.43156 on 1 procs for 789 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.14619397 -1315.18938283 -1315.18938283 Force two-norm initial, final = 10.059 6.78756e-05 Force max component initial, final = 9.66235 5.77005e-05 Final line search alpha, max atom move = 1 5.77005e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8297 | 1.8297 | 1.8297 | 0.0 | 75.25 Neigh | 0.28656 | 0.28656 | 0.28656 | 0.0 | 11.79 Comm | 0.11341 | 0.11341 | 0.11341 | 0.0 | 4.66 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.02 Modify | 0.0018079 | 0.0018079 | 0.0018079 | 0.0 | 0.07 Other | | 0.1997 | | | 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: 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 = 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 : 1080169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080169 -1314.7463 -1314.7463 2371.5196 -592.18847 98.388367 7608.359 -1314.7463 0 1080200 -1314.7723 -1314.7723 103.97885 -399.87842 725.81307 -13.99811 -1314.7723 0 1080300 -1314.7743 -1314.7743 -46.270177 -184.18615 76.415719 -31.040095 -1314.7743 0 1080400 -1314.7743 -1314.7743 -1.6929991 -4.5046704 3.8350918 -4.4094186 -1314.7743 0 1080500 -1314.7743 -1314.7743 -13.746425 -24.174353 -8.7451848 -8.3197364 -1314.7743 0 1080600 -1314.7743 -1314.7743 0.33506499 0.83434147 -0.61203098 0.78288448 -1314.7743 0 1080700 -1314.7743 -1314.7743 -0.52174958 -0.37044796 -0.066514101 -1.1282867 -1314.7743 0 1080800 -1314.7743 -1314.7743 -0.16139381 -0.10076276 -0.19991981 -0.18349885 -1314.7743 0 1080900 -1314.7743 -1314.7743 0.085301967 -0.029030398 0.076351825 0.20858448 -1314.7743 0 1081000 -1314.7743 -1314.7743 0.0093423296 0.034723982 0.0045399755 -0.011236969 -1314.7743 0 1081007 -1314.7743 -1314.7743 -0.0037951947 0.023416828 -0.062763365 0.027960953 -1314.7743 0 Loop time of 2.38007 on 1 procs for 838 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 = -1314.74634441 -1314.77433951 -1314.77433951 Force two-norm initial, final = 8.05036 7.59462e-05 Force max component initial, final = 7.73601 6.3834e-05 Final line search alpha, max atom move = 1 6.3834e-05 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7117 | 1.7117 | 1.7117 | 0.0 | 71.92 Neigh | 0.32418 | 0.32418 | 0.32418 | 0.0 | 13.62 Comm | 0.10519 | 0.10519 | 0.10519 | 0.0 | 4.42 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.02 Modify | 0.0019772 | 0.0019772 | 0.0019772 | 0.0 | 0.08 Other | | 0.2366 | | | 9.94 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: 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 = 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 : 1081007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081007 -1314.4444 -1314.4444 1708.4727 -589.27422 40.564919 5674.1275 -1314.4444 0 1081100 -1314.4603 -1314.4603 -275.89293 -544.01135 -563.82356 280.15611 -1314.4603 0 1081200 -1314.4605 -1314.4605 -9.2331172 -8.3097691 0.37835895 -19.767941 -1314.4605 0 1081300 -1314.4605 -1314.4605 -1.3134395 -1.089619 -0.97571237 -1.8749872 -1314.4605 0 1081400 -1314.4605 -1314.4605 -6.1945365 -6.6100369 -0.73738901 -11.236184 -1314.4605 0 1081500 -1314.4605 -1314.4605 0.52249695 1.1760191 0.1004666 0.29100516 -1314.4605 0 1081600 -1314.4605 -1314.4605 0.015929834 0.0036362791 0.023294806 0.020858416 -1314.4605 0 1081669 -1314.4605 -1314.4605 -0.0084086491 -0.008843441 -0.021587328 0.0052048215 -1314.4605 0 Loop time of 2.32712 on 1 procs for 662 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.44443769 -1314.46050387 -1314.46050387 Force two-norm initial, final = 6.02 2.44711e-05 Force max component initial, final = 5.77111 2.19608e-05 Final line search alpha, max atom move = 1 2.19608e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.793 | 1.793 | 1.793 | 0.0 | 77.05 Neigh | 0.21205 | 0.21205 | 0.21205 | 0.0 | 9.11 Comm | 0.12437 | 0.12437 | 0.12437 | 0.0 | 5.34 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0098276 | 0.0098276 | 0.0098276 | 0.0 | 0.42 Other | | 0.1876 | | | 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: 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 = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081669 -1314.2359 -1314.2359 1191.5783 -376.97667 4.6133941 3947.0983 -1314.2359 0 1081700 -1314.243 -1314.243 76.560904 257.33102 -87.638945 59.990639 -1314.243 0 1081800 -1314.2436 -1314.2436 -48.356879 -7.777209 18.506607 -155.80003 -1314.2436 0 1081900 -1314.2436 -1314.2436 -2.128597 -1.7268183 -0.76970171 -3.8892712 -1314.2436 0 1082000 -1314.2436 -1314.2436 -1.1136042 0.55074163 -0.60610957 -3.2854447 -1314.2436 0 1082100 -1314.2436 -1314.2436 0.056071244 0.05886775 0.054545897 0.054800084 -1314.2436 0 1082160 -1314.2436 -1314.2436 -3.2874421e-05 -0.0016625062 0.0040458604 -0.0024819774 -1314.2436 0 Loop time of 1.33647 on 1 procs for 491 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.23585588 -1314.24363595 -1314.24363595 Force two-norm initial, final = 4.18131 2.64769e-05 Force max component initial, final = 4.01549 4.77396e-06 Final line search alpha, max atom move = 1 4.77396e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88361 | 0.88361 | 0.88361 | 0.0 | 66.12 Neigh | 0.28647 | 0.28647 | 0.28647 | 0.0 | 21.43 Comm | 0.052506 | 0.052506 | 0.052506 | 0.0 | 3.93 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.08 Other | | 0.1125 | | | 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: 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 = 159 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 : 1082160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082160 -1314.1174 -1314.1174 669.10674 -215.52317 27.164947 2195.6784 -1314.1174 0 1082200 -1314.1198 -1314.1198 35.419226 51.285962 11.348531 43.623186 -1314.1198 0 1082300 -1314.1199 -1314.1199 4.8762861 5.9780788 2.937039 5.7137406 -1314.1199 0 1082400 -1314.1199 -1314.1199 -0.75743091 -0.46577078 -1.1029586 -0.70356335 -1314.1199 0 1082500 -1314.1199 -1314.1199 -1.1844773 -1.9765808 -1.9351243 0.35827324 -1314.1199 0 1082600 -1314.1199 -1314.1199 -0.21776194 0.062301602 -0.36181667 -0.35377074 -1314.1199 0 1082700 -1314.1199 -1314.1199 -0.032343205 -0.063442771 0.0094463335 -0.043033179 -1314.1199 0 1082800 -1314.1199 -1314.1199 -0.0013340075 0.004814571 -0.010410356 0.001593763 -1314.1199 0 1082900 -1314.1199 -1314.1199 0.0012113807 -0.011872427 0.013051294 0.0024552751 -1314.1199 0 1082916 -1314.1199 -1314.1199 0.0024767779 0.0010400334 0.0039281282 0.0024621721 -1314.1199 0 Loop time of 2.3288 on 1 procs for 756 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.11740242 -1314.11990783 -1314.11990783 Force two-norm initial, final = 2.329 5.03493e-06 Force max component initial, final = 2.23409 3.99718e-06 Final line search alpha, max atom move = 1 3.99718e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7464 | 1.7464 | 1.7464 | 0.0 | 74.99 Neigh | 0.20682 | 0.20682 | 0.20682 | 0.0 | 8.88 Comm | 0.13585 | 0.13585 | 0.13585 | 0.0 | 5.83 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.02 Modify | 0.001688 | 0.001688 | 0.001688 | 0.0 | 0.07 Other | | 0.2376 | | | 10.20 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: 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 = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082916 -1314.0881 -1314.0881 228.3836 49.11032 45.628311 590.41218 -1314.0881 0 1083000 -1314.0883 -1314.0883 -6.5687664 17.024009 -19.960244 -16.770065 -1314.0883 0 1083100 -1314.0883 -1314.0883 -0.1717267 -0.041204611 -0.24057168 -0.2334038 -1314.0883 0 1083200 -1314.0883 -1314.0883 -0.01798859 0.016002313 -0.010518693 -0.059449389 -1314.0883 0 1083234 -1314.0883 -1314.0883 -0.017160801 0.051274463 -0.037865453 -0.064891414 -1314.0883 0 Loop time of 0.906625 on 1 procs for 318 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 = -1314.08809225 -1314.08827007 -1314.08827007 Force two-norm initial, final = 0.625956 9.7231e-05 Force max component initial, final = 0.600797 6.60332e-05 Final line search alpha, max atom move = 1 6.60332e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6251 | 0.6251 | 0.6251 | 0.0 | 68.95 Neigh | 0.13771 | 0.13771 | 0.13771 | 0.0 | 15.19 Comm | 0.039563 | 0.039563 | 0.039563 | 0.0 | 4.36 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.08 Other | | 0.1034 | | | 11.40 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: 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 = 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 : 1083234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083234 -1314.1476 -1314.1476 -313.03172 99.341584 -33.147695 -1005.289 -1314.1476 0 1083300 -1314.1481 -1314.1481 -5.8519049 31.498636 -55.362061 6.3077104 -1314.1481 0 1083400 -1314.1481 -1314.1481 3.167283 -2.2675824 4.7214259 7.0480055 -1314.1481 0 1083500 -1314.1481 -1314.1481 -0.5791464 -3.1335738 -2.7104805 4.1066151 -1314.1481 0 1083600 -1314.1481 -1314.1481 -0.044470422 0.19529978 -0.21362318 -0.11508787 -1314.1481 0 1083700 -1314.1481 -1314.1481 0.020996731 -0.0076444382 0.056662659 0.013971973 -1314.1481 0 1083800 -1314.1481 -1314.1481 0.0025114984 0.014897937 -0.013338882 0.0059754396 -1314.1481 0 1083900 -1314.1481 -1314.1481 0.0033280667 0.014200736 -0.0013956207 -0.0028209147 -1314.1481 0 1084000 -1314.1481 -1314.1481 -7.0526113e-05 0.0020842398 -0.002065899 -0.0002299191 -1314.1481 0 1084100 -1314.1481 -1314.1481 3.4460645e-08 7.7104698e-08 6.7399964e-08 -4.1122728e-08 -1314.1481 0 1084128 -1314.1481 -1314.1481 1.3881634e-07 4.2823117e-08 1.489978e-07 2.2462811e-07 -1314.1481 0 Loop time of 2.60751 on 1 procs for 894 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.14757216 -1314.14813254 -1314.14813254 Force two-norm initial, final = 1.06832 2.83812e-10 Force max component initial, final = 1.023 2.28586e-10 Final line search alpha, max atom move = 1 2.28586e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0401 | 2.0401 | 2.0401 | 0.0 | 78.24 Neigh | 0.16982 | 0.16982 | 0.16982 | 0.0 | 6.51 Comm | 0.10556 | 0.10556 | 0.10556 | 0.0 | 4.05 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.02 Modify | 0.001899 | 0.001899 | 0.001899 | 0.0 | 0.07 Other | | 0.2897 | | | 11.11 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: 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 = 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 : 1084128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084128 -1314.2958 -1314.2958 -810.93719 233.83647 -38.704176 -2627.9439 -1314.2958 0 1084200 -1314.2994 -1314.2994 81.323152 92.160552 35.586896 116.22201 -1314.2994 0 1084300 -1314.2995 -1314.2995 -13.472312 15.044624 -28.502208 -26.959351 -1314.2995 0 1084400 -1314.2995 -1314.2995 -0.80136368 -4.1745527 0.10908487 1.6613768 -1314.2995 0 1084500 -1314.2995 -1314.2995 0.10578166 0.86596237 -0.32520477 -0.22341262 -1314.2995 0 1084600 -1314.2995 -1314.2995 -0.068765547 -0.13007494 -0.086973172 0.010751473 -1314.2995 0 1084641 -1314.2995 -1314.2995 -0.0001672595 0.0048352722 0.011558822 -0.016895873 -1314.2995 0 Loop time of 1.56892 on 1 procs for 513 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.29577155 -1314.29946037 -1314.29946037 Force two-norm initial, final = 2.78159 2.1526e-05 Force max component initial, final = 2.67413 1.71928e-05 Final line search alpha, max atom move = 1 1.71928e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1486 | 1.1486 | 1.1486 | 0.0 | 73.21 Neigh | 0.18993 | 0.18993 | 0.18993 | 0.0 | 12.11 Comm | 0.053032 | 0.053032 | 0.053032 | 0.0 | 3.38 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.07 Other | | 0.176 | | | 11.22 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: 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 = 108 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 : 1084641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084641 -1314.5352 -1314.5352 -1293.505 329.79072 -32.911285 -4177.3945 -1314.5352 0 1084700 -1314.5444 -1314.5444 5.7351079 154.01635 -51.942225 -84.868803 -1314.5444 0 1084800 -1314.5447 -1314.5447 -6.6062434 -21.93394 4.1081618 -1.9929519 -1314.5447 0 1084900 -1314.5447 -1314.5447 -3.2928127 -0.50125949 -1.5212196 -7.8559591 -1314.5447 0 1085000 -1314.5447 -1314.5447 0.28822307 -0.39767833 0.38989016 0.87245737 -1314.5447 0 1085100 -1314.5447 -1314.5447 1.3006071 1.35632 1.6648625 0.88063883 -1314.5447 0 1085200 -1314.5447 -1314.5447 0.32151391 0.29722674 0.89230356 -0.22498859 -1314.5447 0 1085300 -1314.5447 -1314.5447 0.044929613 -0.22826401 0.24812505 0.11492781 -1314.5447 0 1085400 -1314.5447 -1314.5447 0.00013559832 0.0037337128 -0.0011571325 -0.0021697853 -1314.5447 0 1085457 -1314.5447 -1314.5447 0.00010472221 -0.00052217077 0.00098534676 -0.00014900937 -1314.5447 0 Loop time of 1.95221 on 1 procs for 816 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 = -1314.53516357 -1314.54467444 -1314.54467444 Force two-norm initial, final = 4.41833 1.33813e-06 Force max component initial, final = 4.25031 1.00238e-06 Final line search alpha, max atom move = 1 1.00238e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4934 | 1.4934 | 1.4934 | 0.0 | 76.50 Neigh | 0.19794 | 0.19794 | 0.19794 | 0.0 | 10.14 Comm | 0.075605 | 0.075605 | 0.075605 | 0.0 | 3.87 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.02 Modify | 0.0016506 | 0.0016506 | 0.0016506 | 0.0 | 0.08 Other | | 0.1832 | | | 9.38 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: 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 = 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 : 1085457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085457 -1314.8696 -1314.8696 -1775.358 464.94699 -87.895761 -5703.1251 -1314.8696 0 1085500 -1314.8865 -1314.8865 -49.141052 -40.235756 51.264514 -158.45191 -1314.8865 0 1085600 -1314.8876 -1314.8876 -13.722584 -39.962971 106.73148 -107.93627 -1314.8876 0 1085700 -1314.8877 -1314.8877 1.6646764 2.4186386 5.0665895 -2.4911988 -1314.8877 0 1085800 -1314.8877 -1314.8877 6.4869252 -1.7284258 10.060677 11.128524 -1314.8877 0 1085900 -1314.8877 -1314.8877 -0.043796808 1.2656281 1.2988984 -2.6959169 -1314.8877 0 1086000 -1314.8877 -1314.8877 1.60032 1.6110387 1.7244156 1.4655058 -1314.8877 0 1086100 -1314.8877 -1314.8877 0.038039686 0.041251905 0.030950082 0.04191707 -1314.8877 0 1086198 -1314.8877 -1314.8877 0.0004205913 0.001086237 0.00046192632 -0.00028638945 -1314.8877 0 Loop time of 1.75551 on 1 procs for 741 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.8695678 -1314.88766531 -1314.88766531 Force two-norm initial, final = 6.03447 4.91356e-06 Force max component initial, final = 5.80159 1.10853e-06 Final line search alpha, max atom move = 1 1.10853e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2909 | 1.2909 | 1.2909 | 0.0 | 73.54 Neigh | 0.19836 | 0.19836 | 0.19836 | 0.0 | 11.30 Comm | 0.091168 | 0.091168 | 0.091168 | 0.0 | 5.19 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.02 Modify | 0.0015574 | 0.0015574 | 0.0015574 | 0.0 | 0.09 Other | | 0.1732 | | | 9.86 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: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 Neighbor list builds = 166 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086198 -1315.3037 -1315.3037 -2226.9869 556.43687 -78.585259 -7158.8122 -1315.3037 0 1086200 -1315.3054 -1315.3054 -1127.5248 -1678.0968 -1598.4049 -106.07267 -1315.3054 0 1086300 -1315.333 -1315.333 -54.715267 -87.015758 -58.207697 -18.922347 -1315.333 0 1086400 -1315.333 -1315.333 3.6236663 35.935906 0.40774331 -25.47265 -1315.333 0 1086500 -1315.333 -1315.333 0.22211975 2.404899 -2.5460758 0.80753604 -1315.333 0 1086600 -1315.333 -1315.333 -0.12421909 0.29195339 -0.048059303 -0.61655136 -1315.333 0 1086700 -1315.333 -1315.333 0.17716026 0.17675009 0.08295423 0.27177645 -1315.333 0 1086800 -1315.333 -1315.333 0.11767717 0.073814246 0.19471776 0.084499498 -1315.333 0 1086900 -1315.333 -1315.333 0.02742433 0.035936951 0.022299935 0.024036103 -1315.333 0 1086966 -1315.333 -1315.333 0.28062209 0.26750879 0.38052268 0.1938348 -1315.333 0 Loop time of 2.42877 on 1 procs for 768 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.30368282 -1315.3330496 -1315.3330496 Force two-norm initial, final = 7.57656 0.000517611 Force max component initial, final = 7.28054 0.000386881 Final line search alpha, max atom move = 1 0.000386881 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7598 | 1.7598 | 1.7598 | 0.0 | 72.46 Neigh | 0.25863 | 0.25863 | 0.25863 | 0.0 | 10.65 Comm | 0.12524 | 0.12524 | 0.12524 | 0.0 | 5.16 Output | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.03 Modify | 0.0018017 | 0.0018017 | 0.0018017 | 0.0 | 0.07 Other | | 0.2827 | | | 11.64 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: 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 = 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 : 1086966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086966 -1315.8422 -1315.8422 -2751.9675 536.43297 -116.74946 -8675.5861 -1315.8422 0 1087000 -1315.8828 -1315.8828 -101.50408 63.051477 -1578.4687 1210.905 -1315.8828 0 1087100 -1315.8857 -1315.8857 -16.101421 97.533071 -135.38601 -10.451325 -1315.8857 0 1087200 -1315.8859 -1315.8859 -3.5778836 0.85919262 -2.8010038 -8.7918396 -1315.8859 0 1087300 -1315.886 -1315.886 -0.80410646 -0.99167868 -0.76273972 -0.65790098 -1315.886 0 1087400 -1315.886 -1315.886 0.04024025 -0.40247811 0.27055452 0.25264434 -1315.886 0 1087500 -1315.886 -1315.886 0.59507558 0.70033274 1.5651083 -0.48021433 -1315.886 0 1087600 -1315.886 -1315.886 0.50222133 0.68714988 0.24966562 0.56984848 -1315.886 0 1087700 -1315.886 -1315.886 -0.025103001 -0.33620104 0.24700859 0.013883444 -1315.886 0 1087800 -1315.886 -1315.886 0.0036581643 0.0025444299 0.011829238 -0.003399175 -1315.886 0 1087900 -1315.886 -1315.886 0.0055811751 0.0081617025 0.0062041949 0.002377628 -1315.886 0 1088000 -1315.886 -1315.886 0.00011044852 -3.8351943e-05 0.00015565671 0.00021404081 -1315.886 0 1088100 -1315.886 -1315.886 2.2200214e-06 1.7382253e-06 2.364417e-06 2.5574219e-06 -1315.886 0 1088151 -1315.886 -1315.886 4.7236286e-07 3.3008564e-07 8.1041825e-08 1.0059611e-06 -1315.886 0 Loop time of 3.2845 on 1 procs for 1185 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.84221167 -1315.88595245 -1315.88595245 Force two-norm initial, final = 9.17117 1.08482e-09 Force max component initial, final = 8.82024 1.02273e-09 Final line search alpha, max atom move = 1 1.02273e-09 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4892 | 2.4892 | 2.4892 | 0.0 | 75.78 Neigh | 0.40829 | 0.40829 | 0.40829 | 0.0 | 12.43 Comm | 0.12139 | 0.12139 | 0.12139 | 0.0 | 3.70 Output | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.02 Modify | 0.0022619 | 0.0022619 | 0.0022619 | 0.0 | 0.07 Other | | 0.2627 | | | 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: 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 = 172 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 : 1088151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088151 -1316.4899 -1316.4899 -3221.2192 523.1326 -97.886217 -10088.904 -1316.4899 0 1088200 -1316.5479 -1316.5479 -72.430083 -210.84016 136.72331 -143.1734 -1316.5479 0 1088300 -1316.5505 -1316.5505 30.257983 52.180656 8.9601989 29.633093 -1316.5505 0 1088400 -1316.5506 -1316.5506 -2.3000988 -0.56769559 -15.2864 8.9537991 -1316.5506 0 1088500 -1316.5506 -1316.5506 8.634385 18.867055 -5.4982511 12.534352 -1316.5506 0 1088600 -1316.5506 -1316.5506 -2.0074081 -5.2087507 -0.19140073 -0.62207283 -1316.5506 0 1088700 -1316.5506 -1316.5506 0.0019009552 -0.021199727 -0.0075099852 0.034412578 -1316.5506 0 1088800 -1316.5506 -1316.5506 6.7472947e-06 -6.0663323e-06 -3.3413815e-07 2.6642354e-05 -1316.5506 0 1088877 -1316.5506 -1316.5506 1.0952423e-06 1.4707374e-06 2.6472392e-07 1.5502655e-06 -1316.5506 0 Loop time of 2.34682 on 1 procs for 726 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.48994888 -1316.55055482 -1316.55055482 Force two-norm initial, final = 10.6625 2.19602e-09 Force max component initial, final = 10.2531 1.5755e-09 Final line search alpha, max atom move = 1 1.5755e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6726 | 1.6726 | 1.6726 | 0.0 | 71.27 Neigh | 0.32821 | 0.32821 | 0.32821 | 0.0 | 13.99 Comm | 0.11689 | 0.11689 | 0.11689 | 0.0 | 4.98 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.02 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.07 Other | | 0.2272 | | | 9.68 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: 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 = 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 : 1088877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088877 -1317.2495 -1317.2495 -3706.4394 394.31359 -93.245665 -11420.386 -1317.2495 0 1088900 -1317.3207 -1317.3207 1171.9438 87.451486 1669.8222 1758.5577 -1317.3207 0 1089000 -1317.3288 -1317.3288 -73.869117 -26.267913 -47.517163 -147.82228 -1317.3288 0 1089100 -1317.3289 -1317.3289 -2.6353343 -10.405154 -2.862565 5.3617164 -1317.3289 0 1089200 -1317.3289 -1317.3289 -1.1970759 16.582836 8.0084588 -28.182523 -1317.3289 0 1089300 -1317.329 -1317.329 -0.45295174 -0.42780566 -0.25627736 -0.6747722 -1317.329 0 1089400 -1317.329 -1317.329 -0.73982986 -0.29112802 -0.76842096 -1.1599406 -1317.329 0 1089444 -1317.329 -1317.329 -0.01358302 -0.032959136 0.024081869 -0.031871794 -1317.329 0 Loop time of 1.85277 on 1 procs for 567 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 = -1317.24951558 -1317.32895016 -1317.32895016 Force two-norm initial, final = 12.0651 8.25758e-05 Force max component initial, final = 11.6009 3.346e-05 Final line search alpha, max atom move = 1 3.346e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2944 | 1.2944 | 1.2944 | 0.0 | 69.86 Neigh | 0.3347 | 0.3347 | 0.3347 | 0.0 | 18.06 Comm | 0.060993 | 0.060993 | 0.060993 | 0.0 | 3.29 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.06 Other | | 0.1613 | | | 8.71 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 = 242 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 : 1089444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089444 -1318.1195 -1318.1195 -4080.5848 279.96461 13.698987 -12535.418 -1318.1195 0 1089500 -1318.2122 -1318.2122 -1252.5499 -911.23947 -1334.8196 -1511.5907 -1318.2122 0 1089600 -1318.2174 -1318.2174 -327.6758 -22.357986 -433.7137 -526.95572 -1318.2174 0 1089700 -1318.2175 -1318.2175 14.044314 -29.370473 67.515575 3.9878413 -1318.2175 0 1089800 -1318.2175 -1318.2175 -1.5306166 -1.9376888 -3.0593469 0.40518583 -1318.2175 0 1089900 -1318.2175 -1318.2175 0.29410561 0.3688826 0.32818862 0.18524561 -1318.2175 0 1090000 -1318.2175 -1318.2175 0.4752499 0.69610015 0.17788316 0.55176638 -1318.2175 0 1090100 -1318.2175 -1318.2175 0.24172276 0.14382855 0.37977211 0.20156763 -1318.2175 0 1090200 -1318.2175 -1318.2175 0.19236357 0.13008799 0.06394311 0.38305962 -1318.2175 0 1090300 -1318.2175 -1318.2175 0.020574962 -0.011068699 0.027744083 0.045049503 -1318.2175 0 1090400 -1318.2175 -1318.2175 0.017860357 -0.016386094 0.025969191 0.043997975 -1318.2175 0 1090500 -1318.2175 -1318.2175 -0.00046582096 -0.00047189822 -0.00040027933 -0.00052528534 -1318.2175 0 1090600 -1318.2175 -1318.2175 -3.6849868e-06 -0.00011052439 4.0176712e-05 5.9292716e-05 -1318.2175 0 1090700 -1318.2175 -1318.2175 1.5503362e-07 -6.7216626e-08 6.7104808e-07 -1.387306e-07 -1318.2175 0 1090714 -1318.2175 -1318.2175 1.8704792e-07 5.6285712e-08 9.2769444e-08 4.120886e-07 -1318.2175 0 Loop time of 3.8558 on 1 procs for 1270 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.11947767 -1318.21751277 -1318.21751277 Force two-norm initial, final = 13.2463 4.35653e-10 Force max component initial, final = 12.7268 4.18396e-10 Final line search alpha, max atom move = 1 4.18396e-10 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7788 | 2.7788 | 2.7788 | 0.0 | 72.07 Neigh | 0.5305 | 0.5305 | 0.5305 | 0.0 | 13.76 Comm | 0.16393 | 0.16393 | 0.16393 | 0.0 | 4.25 Output | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.02 Modify | 0.002537 | 0.002537 | 0.002537 | 0.0 | 0.07 Other | | 0.3794 | | | 9.84 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: 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 = 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 : 1090714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090714 -1319.0837 -1319.0837 -4478.2015 -68.523022 41.277944 -13407.36 -1319.0837 0 1090800 -1319.1955 -1319.1955 -147.85608 12.158271 -624.92374 169.19723 -1319.1955 0 1090900 -1319.1983 -1319.1983 -5.738139 -21.512554 -16.464559 20.762696 -1319.1983 0 1091000 -1319.1983 -1319.1983 1.7140407 0.28471041 0.34855131 4.5088604 -1319.1983 0 1091100 -1319.1983 -1319.1983 3.0278938 0.18539207 3.6134598 5.2848295 -1319.1983 0 1091200 -1319.1983 -1319.1983 -0.065486516 0.0011649275 1.924818 -2.1224425 -1319.1983 0 1091300 -1319.1983 -1319.1983 0.036044004 0.0087560678 -0.042230454 0.1416064 -1319.1983 0 1091400 -1319.1983 -1319.1983 -0.23062673 -0.30041903 -0.23379192 -0.15766924 -1319.1983 0 1091456 -1319.1983 -1319.1983 -0.18330199 -0.083726629 -0.23330751 -0.23287183 -1319.1983 0 Loop time of 2.17725 on 1 procs for 742 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.08374447 -1319.19832618 -1319.19832618 Force two-norm initial, final = 14.1689 0.000346147 Force max component initial, final = 13.6045 0.00023661 Final line search alpha, max atom move = 1 0.00023661 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4481 | 1.4481 | 1.4481 | 0.0 | 66.51 Neigh | 0.3192 | 0.3192 | 0.3192 | 0.0 | 14.66 Comm | 0.1515 | 0.1515 | 0.1515 | 0.0 | 6.96 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.02 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.07 Other | | 0.2565 | | | 11.78 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: 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 = 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 : 1091456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091456 -1320.1101 -1320.1101 -4618.7287 -485.0303 270.18865 -13641.344 -1320.1101 0 1091500 -1320.2232 -1320.2232 -522.233 -2283.9083 -781.87029 1499.0796 -1320.2232 0 1091600 -1320.2309 -1320.2309 -61.545326 -140.67475 56.958791 -100.92002 -1320.2309 0 1091700 -1320.2313 -1320.2313 -3.504841 9.6966545 -21.202737 0.99155928 -1320.2313 0 1091800 -1320.2313 -1320.2313 -3.3974751 -3.0302791 -5.3333573 -1.8287888 -1320.2313 0 1091900 -1320.2313 -1320.2313 -20.028869 -30.586737 -3.7315732 -25.768298 -1320.2313 0 1092000 -1320.2313 -1320.2313 -1.3162487 -0.35138964 -1.8422103 -1.755146 -1320.2313 0 1092100 -1320.2313 -1320.2313 -0.46504619 0.048992379 -0.062225885 -1.3819051 -1320.2313 0 1092200 -1320.2313 -1320.2313 -0.19595387 -0.17832873 -0.074061466 -0.33547142 -1320.2313 0 1092206 -1320.2313 -1320.2313 -0.21108915 -0.086453108 -0.13287158 -0.41394276 -1320.2313 0 Loop time of 2.51413 on 1 procs for 750 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.11006279 -1320.23131153 -1320.23131153 Force two-norm initial, final = 14.4404 0.000532169 Force max component initial, final = 13.8336 0.000419807 Final line search alpha, max atom move = 1 0.000419807 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6102 | 1.6102 | 1.6102 | 0.0 | 64.05 Neigh | 0.57315 | 0.57315 | 0.57315 | 0.0 | 22.80 Comm | 0.11603 | 0.11603 | 0.11603 | 0.0 | 4.62 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.02 Modify | 0.0015128 | 0.0015128 | 0.0015128 | 0.0 | 0.06 Other | | 0.2127 | | | 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: 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 = 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 : 1092206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092206 -1321.1318 -1321.1318 -4505.8124 -1037.6639 577.09171 -13056.865 -1321.1318 0 1092300 -1321.2436 -1321.2436 -153.77961 372.1452 -486.47433 -347.00968 -1321.2436 0 1092400 -1321.2448 -1321.2448 -6.3096416 -1.3659056 -2.484724 -15.078295 -1321.2448 0 1092500 -1321.2449 -1321.2449 -3.5563776 -7.2979976 -7.8531413 4.4820061 -1321.2449 0 1092600 -1321.2449 -1321.2449 0.18078855 -0.88104465 0.30929291 1.1141174 -1321.2449 0 1092700 -1321.2449 -1321.2449 -0.052502994 -0.80940771 0.22540744 0.42649128 -1321.2449 0 1092800 -1321.2449 -1321.2449 0.091150964 -0.43645875 0.12205815 0.58785349 -1321.2449 0 1092900 -1321.2449 -1321.2449 0.14293375 0.11913577 0.54322259 -0.2335571 -1321.2449 0 1093000 -1321.2449 -1321.2449 -0.0030974219 0.022305379 -0.022157884 -0.0094397607 -1321.2449 0 1093090 -1321.2449 -1321.2449 -0.00016456538 0.0010579741 -0.0015251182 -2.6552029e-05 -1321.2449 0 Loop time of 3.31023 on 1 procs for 884 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.13178394 -1321.24489594 -1321.24489594 Force two-norm initial, final = 13.8747 1.92363e-06 Force max component initial, final = 13.233 1.54485e-06 Final line search alpha, max atom move = 1 1.54485e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2828 | 2.2828 | 2.2828 | 0.0 | 68.96 Neigh | 0.48887 | 0.48887 | 0.48887 | 0.0 | 14.77 Comm | 0.16766 | 0.16766 | 0.16766 | 0.0 | 5.06 Output | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.02 Modify | 0.0021813 | 0.0021813 | 0.0021813 | 0.0 | 0.07 Other | | 0.3681 | | | 11.12 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: 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 = 258 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 : 1093090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093090 -1322.0468 -1322.0468 -3991.9793 -1709.2805 1068.0558 -11334.713 -1322.0468 0 1093100 -1322.114 -1322.114 -1498.0671 -2701.0232 -790.0088 -1003.1692 -1322.114 0 1093200 -1322.1306 -1322.1306 380.77857 103.76797 790.82594 247.74179 -1322.1306 0 1093300 -1322.1315 -1322.1315 -18.514617 -22.989908 -20.459539 -12.094403 -1322.1315 0 1093400 -1322.1315 -1322.1315 4.7372621 1.5529541 6.7959697 5.8628624 -1322.1315 0 1093500 -1322.1315 -1322.1315 1.4294515 2.0408152 0.76395469 1.4835846 -1322.1315 0 1093600 -1322.1315 -1322.1315 -0.045789558 0.45341388 -0.59727374 0.006491181 -1322.1315 0 1093700 -1322.1315 -1322.1315 0.00029569175 -0.00037710667 0.0011374683 0.00012671362 -1322.1315 0 1093719 -1322.1315 -1322.1315 0.0032423378 0.0037009748 0.0042330308 0.001793008 -1322.1315 0 Loop time of 1.70047 on 1 procs for 629 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.04676132 -1322.13147994 -1322.13147994 Force two-norm initial, final = 12.1766 6.07544e-06 Force max component initial, final = 11.4812 4.28553e-06 Final line search alpha, max atom move = 1 4.28553e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1739 | 1.1739 | 1.1739 | 0.0 | 69.03 Neigh | 0.27702 | 0.27702 | 0.27702 | 0.0 | 16.29 Comm | 0.06983 | 0.06983 | 0.06983 | 0.0 | 4.11 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.03 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.08 Other | | 0.1779 | | | 10.46 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: 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 = 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 : 1093719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093719 -1322.7222 -1322.7222 -2857.355 -2289.0052 1737.8435 -8020.9033 -1322.7222 0 1093800 -1322.7647 -1322.7647 -317.98669 -173.7488 -478.15147 -302.05978 -1322.7647 0 1093900 -1322.765 -1322.765 -17.258404 -35.626359 -8.7540849 -7.394768 -1322.765 0 1094000 -1322.765 -1322.765 4.5551967 5.8722739 5.5941294 2.1991868 -1322.765 0 1094100 -1322.765 -1322.765 0.31276799 0.31103232 0.35242517 0.27484647 -1322.765 0 1094200 -1322.765 -1322.765 0.040976576 -0.011080963 -0.019789814 0.15380051 -1322.765 0 1094300 -1322.765 -1322.765 0.036667466 0.052420816 -0.042317809 0.099899391 -1322.765 0 1094400 -1322.765 -1322.765 0.0063728454 0.0039185945 0.0028017894 0.012398152 -1322.765 0 1094500 -1322.765 -1322.765 -1.5620667e-05 -1.6944426e-05 -2.3935946e-05 -5.9816298e-06 -1322.765 0 1094552 -1322.765 -1322.765 3.4168298e-06 4.0994928e-06 2.545579e-06 3.6054177e-06 -1322.765 0 Loop time of 2.28052 on 1 procs for 833 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 = -1322.72218369 -1322.76502137 -1322.76502137 Force two-norm initial, final = 8.9937 6.23443e-09 Force max component initial, final = 8.12082 4.14945e-09 Final line search alpha, max atom move = 1 4.14945e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6707 | 1.6707 | 1.6707 | 0.0 | 73.26 Neigh | 0.28548 | 0.28548 | 0.28548 | 0.0 | 12.52 Comm | 0.1125 | 0.1125 | 0.1125 | 0.0 | 4.93 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.02 Modify | 0.0015416 | 0.0015416 | 0.0015416 | 0.0 | 0.07 Other | | 0.2099 | | | 9.21 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: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 178 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 : 1094552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094552 -1323.0473 -1323.0473 -1526.0797 -2919.6514 2317.3653 -3975.953 -1323.0473 0 1094600 -1323.0563 -1323.0563 -428.23151 -798.34637 -7.3061895 -479.04197 -1323.0563 0 1094700 -1323.057 -1323.057 -17.421742 -169.87565 145.96562 -28.355204 -1323.057 0 1094800 -1323.057 -1323.057 3.0922338 3.0392226 4.5563237 1.681155 -1323.057 0 1094900 -1323.057 -1323.057 2.2555126 2.1639385 6.0073541 -1.4047547 -1323.057 0 1095000 -1323.057 -1323.057 0.028731782 0.095111709 -0.020476262 0.011559899 -1323.057 0 1095012 -1323.057 -1323.057 0.097225497 0.063439956 0.0034494268 0.22478711 -1323.057 0 Loop time of 1.54747 on 1 procs for 460 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.04732329 -1323.05701414 -1323.05701414 Force two-norm initial, final = 5.64513 0.000292014 Force max component initial, final = 4.02422 0.000227524 Final line search alpha, max atom move = 1 0.000227524 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0458 | 1.0458 | 1.0458 | 0.0 | 67.58 Neigh | 0.26888 | 0.26888 | 0.26888 | 0.0 | 17.38 Comm | 0.079256 | 0.079256 | 0.079256 | 0.0 | 5.12 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.06 Other | | 0.1524 | | | 9.85 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: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 1095012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095012 -1323.0017 -1323.0017 261.88257 -2932.4295 2889.6862 828.39101 -1323.0017 0 1095100 -1323.0028 -1323.0028 -18.937555 -35.368955 -9.0276328 -12.416076 -1323.0028 0 1095200 -1323.0028 -1323.0028 0.22976587 -0.039670687 0.8590249 -0.1300566 -1323.0028 0 1095300 -1323.0028 -1323.0028 -0.045269251 -0.052446186 -0.086559292 0.0031977232 -1323.0028 0 1095400 -1323.0028 -1323.0028 -0.0009783747 -0.0030172914 -0.0058316054 0.0059137728 -1323.0028 0 1095494 -1323.0028 -1323.0028 -0.00024047799 -0.00049891773 0.00043068341 -0.00065319965 -1323.0028 0 Loop time of 1.62777 on 1 procs for 482 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.00172558 -1323.00277524 -1323.00277524 Force two-norm initial, final = 4.25783 9.41412e-07 Force max component initial, final = 2.96757 6.61017e-07 Final line search alpha, max atom move = 1 6.61017e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2693 | 1.2693 | 1.2693 | 0.0 | 77.98 Neigh | 0.13114 | 0.13114 | 0.13114 | 0.0 | 8.06 Comm | 0.050274 | 0.050274 | 0.050274 | 0.0 | 3.09 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.04 Other | | 0.1762 | | | 10.82 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: 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 = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095494 -1322.671 -1322.671 1589.5899 -2854.4585 3115.8344 4507.3938 -1322.671 0 1095500 -1322.6795 -1322.6795 1083.3579 -169.94566 3238.3061 181.71312 -1322.6795 0 1095600 -1322.6834 -1322.6834 -45.941297 -30.222082 -128.341 20.739196 -1322.6834 0 1095700 -1322.6835 -1322.6835 -20.031204 -13.872181 -18.330953 -27.890479 -1322.6835 0 1095800 -1322.6835 -1322.6835 0.11488491 -0.047501408 0.75793842 -0.36578228 -1322.6835 0 1095900 -1322.6835 -1322.6835 -0.020521158 0.094097763 0.5284009 -0.68406213 -1322.6835 0 1096000 -1322.6835 -1322.6835 0.017575625 -0.031983982 -0.0155034 0.10021426 -1322.6835 0 1096100 -1322.6835 -1322.6835 -0.028360175 0.014693544 -0.069061114 -0.030712955 -1322.6835 0 1096200 -1322.6835 -1322.6835 0.0095423597 0.0089843648 0.0098211057 0.0098216087 -1322.6835 0 1096292 -1322.6835 -1322.6835 -0.0023250752 -0.0026230476 -0.0033520764 -0.0010001015 -1322.6835 0 Loop time of 2.78497 on 1 procs for 798 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.67099012 -1322.68347017 -1322.68347017 Force two-norm initial, final = 6.41614 4.5092e-06 Force max component initial, final = 4.56152 3.39222e-06 Final line search alpha, max atom move = 1 3.39222e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2016 | 2.2016 | 2.2016 | 0.0 | 79.05 Neigh | 0.21302 | 0.21302 | 0.21302 | 0.0 | 7.65 Comm | 0.12762 | 0.12762 | 0.12762 | 0.0 | 4.58 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.04 Other | | 0.2412 | | | 8.66 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: 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 = 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 : 1096292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096292 -1322.1893 -1322.1893 2430.6996 -2527.4784 3070.7607 6748.8163 -1322.1893 0 1096300 -1322.2072 -1322.2072 227.64121 558.02321 -379.62656 504.52697 -1322.2072 0 1096400 -1322.2151 -1322.2151 -11.785661 106.10653 -124.93131 -16.532199 -1322.2151 0 1096500 -1322.2153 -1322.2153 -11.046551 7.2453109 -32.66428 -7.7206849 -1322.2153 0 1096600 -1322.2153 -1322.2153 -2.3774817 -2.7758118 -1.641264 -2.7153693 -1322.2153 0 1096700 -1322.2153 -1322.2153 -3.1355769 -3.7479537 -4.4567884 -1.2019886 -1322.2153 0 1096800 -1322.2153 -1322.2153 -1.5593008 0.47466136 -3.2771095 -1.8754542 -1322.2153 0 1096900 -1322.2153 -1322.2153 -0.024220773 -0.48440451 0.010770237 0.40097195 -1322.2153 0 1097000 -1322.2153 -1322.2153 -0.017899896 -0.016028006 -0.014625176 -0.023046506 -1322.2153 0 1097100 -1322.2153 -1322.2153 0.00031679169 2.9620324e-05 0.00017679194 0.00074396281 -1322.2153 0 1097200 -1322.2153 -1322.2153 8.0160427e-07 8.5191414e-06 1.3583973e-06 -7.4727258e-06 -1322.2153 0 1097246 -1322.2153 -1322.2153 2.6083257e-05 2.525402e-05 1.0152761e-05 4.2842991e-05 -1322.2153 0 Loop time of 3.40899 on 1 procs for 954 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.18927959 -1322.21532415 -1322.21532415 Force two-norm initial, final = 8.21049 5.20244e-08 Force max component initial, final = 6.8309 4.33614e-08 Final line search alpha, max atom move = 1 4.33614e-08 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.542 | 2.542 | 2.542 | 0.0 | 74.57 Neigh | 0.44342 | 0.44342 | 0.44342 | 0.0 | 13.01 Comm | 0.1361 | 0.1361 | 0.1361 | 0.0 | 3.99 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.01 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.04 Other | | 0.2857 | | | 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: 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 = 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 : 1097246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097246 -1321.6716 -1321.6716 2680.9245 -2152.707 2742.5486 7452.9318 -1321.6716 0 1097300 -1321.7017 -1321.7017 -154.86931 -195.32757 -28.770205 -240.51015 -1321.7017 0 1097400 -1321.7027 -1321.7027 -7.6762698 -35.960387 9.6430966 3.2884814 -1321.7027 0 1097500 -1321.7028 -1321.7028 -2.9445141 -2.389111 -8.1247081 1.6802769 -1321.7028 0 1097600 -1321.7028 -1321.7028 -0.70554061 -0.73895191 -0.61334574 -0.76432417 -1321.7028 0 1097700 -1321.7028 -1321.7028 1.3162736 0.53040404 4.3516725 -0.93325569 -1321.7028 0 1097800 -1321.7028 -1321.7028 -0.06506339 -0.022403577 -0.32500226 0.15221566 -1321.7028 0 1097900 -1321.7028 -1321.7028 -0.007358912 0.0023715417 -0.00028889723 -0.024159381 -1321.7028 0 1098000 -1321.7028 -1321.7028 -5.8928451e-05 0.00021893727 -0.00026980441 -0.00012591821 -1321.7028 0 1098054 -1321.7028 -1321.7028 -6.8959984e-06 -2.5620241e-05 4.333353e-05 -3.8401285e-05 -1321.7028 0 Loop time of 2.84508 on 1 procs for 808 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.67164403 -1321.70275816 -1321.70275816 Force two-norm initial, final = 8.65465 7.80788e-08 Force max component initial, final = 7.54537 4.38785e-08 Final line search alpha, max atom move = 1 4.38785e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0853 | 2.0853 | 2.0853 | 0.0 | 73.29 Neigh | 0.38951 | 0.38951 | 0.38951 | 0.0 | 13.69 Comm | 0.14808 | 0.14808 | 0.14808 | 0.0 | 5.20 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.04 Other | | 0.2207 | | | 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: 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 = 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 : 1098054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098054 -1321.1901 -1321.1901 2567.0862 -1751.2668 2299.225 7153.3003 -1321.1901 0 1098100 -1321.2169 -1321.2169 -143.94386 52.288763 -423.94134 -60.179011 -1321.2169 0 1098200 -1321.218 -1321.218 15.831752 -0.97964705 32.868986 15.605918 -1321.218 0 1098300 -1321.218 -1321.218 3.2628376 -5.2301111 10.906936 4.1116877 -1321.218 0 1098400 -1321.218 -1321.218 -1.2319035 -1.0854772 -2.8002604 0.19002716 -1321.218 0 1098500 -1321.218 -1321.218 0.1077887 0.044869803 0.25294725 0.025549038 -1321.218 0 1098600 -1321.218 -1321.218 0.029361524 0.094711248 -0.052488165 0.045861489 -1321.218 0 1098700 -1321.218 -1321.218 0.0078826311 0.012381749 -0.010110061 0.021376205 -1321.218 0 1098750 -1321.218 -1321.218 0.0013093499 0.0020470262 -9.6071828e-05 0.0019770954 -1321.218 0 Loop time of 2.63218 on 1 procs for 696 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.19006915 -1321.21798621 -1321.21798621 Force two-norm initial, final = 8.12286 2.89362e-06 Force max component initial, final = 7.24397 2.07374e-06 Final line search alpha, max atom move = 1 2.07374e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9417 | 1.9417 | 1.9417 | 0.0 | 73.77 Neigh | 0.34531 | 0.34531 | 0.34531 | 0.0 | 13.12 Comm | 0.074596 | 0.074596 | 0.074596 | 0.0 | 2.83 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.04 Other | | 0.2692 | | | 10.23 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: 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 = 162 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098750 -1320.7838 -1320.7838 2176.5236 -1369.8048 1829.6485 6069.7272 -1320.7838 0 1098800 -1320.8033 -1320.8033 25.294207 108.48752 -29.280361 -3.3245386 -1320.8033 0 1098900 -1320.804 -1320.804 -2.1835072 -6.5213251 -3.4792896 3.4500931 -1320.804 0 1099000 -1320.8041 -1320.8041 -0.056624284 -0.47535265 1.8744679 -1.5689881 -1320.8041 0 1099100 -1320.8041 -1320.8041 -1.5777651 -1.6391415 -1.3168439 -1.7773097 -1320.8041 0 1099200 -1320.8041 -1320.8041 -0.45168088 1.32113 -0.31345639 -2.3627162 -1320.8041 0 1099300 -1320.8041 -1320.8041 -0.070990278 -0.079705507 -0.1992953 0.066029971 -1320.8041 0 1099386 -1320.8041 -1320.8041 -0.073880334 -0.11259033 -0.26061664 0.15156597 -1320.8041 0 Loop time of 2.31214 on 1 procs for 636 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.78379348 -1320.80405958 -1320.80405958 Force two-norm initial, final = 6.83538 0.000349025 Force max component initial, final = 6.14827 0.000264038 Final line search alpha, max atom move = 1 0.000264038 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6876 | 1.6876 | 1.6876 | 0.0 | 72.99 Neigh | 0.28179 | 0.28179 | 0.28179 | 0.0 | 12.19 Comm | 0.098415 | 0.098415 | 0.098415 | 0.0 | 4.26 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.013031 | 0.013031 | 0.013031 | 0.0 | 0.56 Other | | 0.2311 | | | 10.00 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: 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 = 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 : 1099386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099386 -1320.4741 -1320.4741 1701.4908 -938.7009 1366.6826 4676.4908 -1320.4741 0 1099400 -1320.4839 -1320.4839 -90.674417 173.34896 -218.84701 -226.5252 -1320.4839 0 1099500 -1320.4862 -1320.4862 -26.08235 13.199147 -40.305036 -51.14116 -1320.4862 0 1099600 -1320.4862 -1320.4862 1.8871062 3.4960475 -0.45549919 2.6207704 -1320.4862 0 1099700 -1320.4862 -1320.4862 1.1772333 0.54445908 0.89395625 2.0932845 -1320.4862 0 1099800 -1320.4862 -1320.4862 1.7212943 2.1269523 1.3319941 1.7049365 -1320.4862 0 1099900 -1320.4862 -1320.4862 0.13482811 1.2045576 -0.021677826 -0.77839549 -1320.4862 0 1100000 -1320.4862 -1320.4862 0.04998592 -0.28576911 0.1020814 0.33364547 -1320.4862 0 1100100 -1320.4862 -1320.4862 -0.1771591 -0.14080922 -0.26062887 -0.1300392 -1320.4862 0 1100200 -1320.4862 -1320.4862 0.11810753 0.15374876 0.084351787 0.11622204 -1320.4862 0 1100300 -1320.4862 -1320.4862 0.0029741456 0.043305776 -0.025322983 -0.0090603566 -1320.4862 0 1100400 -1320.4862 -1320.4862 0.00066445818 -0.0027729673 0.0029211174 0.0018452245 -1320.4862 0 1100500 -1320.4862 -1320.4862 0.00014134303 0.00010397366 0.00013626464 0.0001837908 -1320.4862 0 1100570 -1320.4862 -1320.4862 2.2543436e-07 7.9554911e-07 1.2145915e-06 -1.3338375e-06 -1320.4862 0 Loop time of 4.03455 on 1 procs for 1184 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.47414882 -1320.48621695 -1320.48621695 Force two-norm initial, final = 5.23033 2.01135e-09 Force max component initial, final = 4.73807 1.35138e-09 Final line search alpha, max atom move = 1 1.35138e-09 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1862 | 3.1862 | 3.1862 | 0.0 | 78.97 Neigh | 0.28232 | 0.28232 | 0.28232 | 0.0 | 7.00 Comm | 0.1561 | 0.1561 | 0.1561 | 0.0 | 3.87 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.01 Modify | 0.0018761 | 0.0018761 | 0.0018761 | 0.0 | 0.05 Other | | 0.4075 | | | 10.10 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: 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 = 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 : 1100570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100570 -1320.271 -1320.271 1055.9608 -735.73764 849.45072 3054.1693 -1320.271 0 1100600 -1320.2758 -1320.2758 91.297461 -610.8088 234.0935 650.60768 -1320.2758 0 1100700 -1320.2762 -1320.2762 -58.673304 -5.6062213 17.533507 -187.9472 -1320.2762 0 1100800 -1320.2762 -1320.2762 -0.61368089 -1.1125388 -0.28724242 -0.44126144 -1320.2762 0 1100900 -1320.2762 -1320.2762 1.4116961 1.6794322 3.5647835 -1.0091273 -1320.2762 0 1101000 -1320.2762 -1320.2762 0.61171034 0.19860668 0.62781783 1.0087065 -1320.2762 0 1101100 -1320.2762 -1320.2762 -0.099044297 0.076440774 -0.080130601 -0.29344306 -1320.2762 0 1101200 -1320.2762 -1320.2762 -0.013315221 -0.081898532 -0.026135548 0.068088417 -1320.2762 0 1101300 -1320.2762 -1320.2762 0.20086836 0.28899277 -0.013454514 0.32706682 -1320.2762 0 1101400 -1320.2762 -1320.2762 -0.018523906 -0.038275013 -0.016807115 -0.00048958977 -1320.2762 0 1101500 -1320.2762 -1320.2762 -0.0086180874 -0.035116034 -0.015663031 0.024924803 -1320.2762 0 1101600 -1320.2762 -1320.2762 0.0087134287 0.0049856893 0.029504955 -0.0083503581 -1320.2762 0 1101700 -1320.2762 -1320.2762 -1.2297418e-05 -6.1150659e-05 4.7710889e-05 -2.3452484e-05 -1320.2762 0 1101710 -1320.2762 -1320.2762 -0.00029588178 -0.00032400122 -0.0002517452 -0.00031189893 -1320.2762 0 Loop time of 4.02713 on 1 procs for 1140 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.2709766 -1320.27620876 -1320.27620876 Force two-norm initial, final = 3.43007 5.53981e-07 Force max component initial, final = 3.09494 3.28375e-07 Final line search alpha, max atom move = 1 3.28375e-07 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0488 | 3.0488 | 3.0488 | 0.0 | 75.71 Neigh | 0.44333 | 0.44333 | 0.44333 | 0.0 | 11.01 Comm | 0.15971 | 0.15971 | 0.15971 | 0.0 | 3.97 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.01 Modify | 0.0017974 | 0.0017974 | 0.0017974 | 0.0 | 0.04 Other | | 0.373 | | | 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: 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 = 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 : 1101710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101710 -1320.1794 -1320.1794 521.98767 -241.26391 390.58758 1416.6394 -1320.1794 0 1101800 -1320.1805 -1320.1805 -2.3478292 -24.410213 13.141741 4.2249839 -1320.1805 0 1101900 -1320.1806 -1320.1806 -1.3808645 2.079253 -2.8696559 -3.3521904 -1320.1806 0 1102000 -1320.1806 -1320.1806 -0.009034105 -0.22455709 -0.14645582 0.3439106 -1320.1806 0 1102026 -1320.1806 -1320.1806 0.40882144 0.29192507 0.70259414 0.23194513 -1320.1806 0 Loop time of 1.25358 on 1 procs for 316 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.17943045 -1320.18055905 -1320.18055905 Force two-norm initial, final = 1.57015 0.000875813 Force max component initial, final = 1.43572 0.000712092 Final line search alpha, max atom move = 1 0.000712092 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85964 | 0.85964 | 0.85964 | 0.0 | 68.57 Neigh | 0.26776 | 0.26776 | 0.26776 | 0.0 | 21.36 Comm | 0.02781 | 0.02781 | 0.02781 | 0.0 | 2.22 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.04 Other | | 0.09775 | | | 7.80 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: 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 = 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 : 1102026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102026 -1320.2001 -1320.2001 -41.149572 73.786006 11.098089 -208.33281 -1320.2001 0 1102100 -1320.2002 -1320.2002 1.8949463 2.7831011 0.55885165 2.3428862 -1320.2002 0 1102200 -1320.2002 -1320.2002 -0.3939064 -0.49554264 0.35006273 -1.0362393 -1320.2002 0 1102300 -1320.2002 -1320.2002 -0.065614008 -0.044134018 -0.082106076 -0.07060193 -1320.2002 0 1102400 -1320.2002 -1320.2002 -0.00039756179 -0.0021354913 -0.0002549061 0.001197712 -1320.2002 0 1102408 -1320.2002 -1320.2002 -1.2644866e-05 -1.0571024e-05 -1.6801455e-05 -1.0562121e-05 -1320.2002 0 Loop time of 1.25764 on 1 procs for 382 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.2001417 -1320.20017456 -1320.20017456 Force two-norm initial, final = 0.236947 2.13766e-07 Force max component initial, final = 0.21115 3.89215e-08 Final line search alpha, max atom move = 1 3.89215e-08 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94398 | 0.94398 | 0.94398 | 0.0 | 75.06 Neigh | 0.10828 | 0.10828 | 0.10828 | 0.0 | 8.61 Comm | 0.054217 | 0.054217 | 0.054217 | 0.0 | 4.31 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.04 Other | | 0.1505 | | | 11.96 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 = 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 : 1102408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102408 -1320.3336 -1320.3336 -716.62941 339.04493 -542.63119 -1946.302 -1320.3336 0 1102500 -1320.3357 -1320.3357 91.999894 58.36803 131.50579 86.125863 -1320.3357 0 1102600 -1320.3357 -1320.3357 -1.7424299 -3.0877218 -0.81647789 -1.32309 -1320.3357 0 1102700 -1320.3357 -1320.3357 0.081090172 0.057617339 0.059165067 0.12648811 -1320.3357 0 1102800 -1320.3357 -1320.3357 -0.00074983169 -0.0024383636 -0.0039570445 0.004145913 -1320.3357 0 1102900 -1320.3357 -1320.3357 -0.0042180829 -0.005585091 -0.0026219574 -0.0044472002 -1320.3357 0 1103000 -1320.3357 -1320.3357 -1.2698796e-06 7.6533395e-06 7.1493531e-07 -1.2177913e-05 -1320.3357 0 1103100 -1320.3357 -1320.3357 -3.6016722e-08 -1.8874421e-08 -1.9847176e-08 -6.9328569e-08 -1320.3357 0 1103119 -1320.3357 -1320.3357 -1.6492443e-08 -7.1028072e-10 -1.3614617e-09 -4.7405588e-08 -1320.3357 0 Loop time of 2.37765 on 1 procs for 711 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.33355995 -1320.33567139 -1320.33567139 Force two-norm initial, final = 2.15515 7.68823e-11 Force max component initial, final = 1.97261 4.80467e-11 Final line search alpha, max atom move = 1 4.80467e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.87 | 1.87 | 1.87 | 0.0 | 78.65 Neigh | 0.20401 | 0.20401 | 0.20401 | 0.0 | 8.58 Comm | 0.082921 | 0.082921 | 0.082921 | 0.0 | 3.49 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.04 Other | | 0.2195 | | | 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: 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 = 112 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 : 1103119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103119 -1320.5771 -1320.5771 -1190.0201 787.94025 -954.40471 -3403.5958 -1320.5771 0 1103200 -1320.5838 -1320.5838 -301.75933 -166.12168 -198.37335 -540.78297 -1320.5838 0 1103300 -1320.584 -1320.584 -2.9189624 -1.998962 -3.5151252 -3.2428001 -1320.584 0 1103400 -1320.584 -1320.584 0.2670367 0.27436099 -0.040764811 0.56751392 -1320.584 0 1103500 -1320.584 -1320.584 -0.48969169 -0.67329023 -0.14136195 -0.6544229 -1320.584 0 1103600 -1320.584 -1320.584 -0.0012956428 0.0029457567 -0.00093486569 -0.0058978195 -1320.584 0 1103673 -1320.584 -1320.584 0.0064249953 0.019339012 -0.0032609368 0.0031969112 -1320.584 0 Loop time of 2.0084 on 1 procs for 554 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.57709856 -1320.5839706 -1320.5839706 Force two-norm initial, final = 3.81554 2.89075e-05 Force max component initial, final = 3.44933 1.95955e-05 Final line search alpha, max atom move = 1 1.95955e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3709 | 1.3709 | 1.3709 | 0.0 | 68.26 Neigh | 0.30394 | 0.30394 | 0.30394 | 0.0 | 15.13 Comm | 0.098436 | 0.098436 | 0.098436 | 0.0 | 4.90 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.04 Other | | 0.234 | | | 11.65 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: 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 = 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 : 1103673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103673 -1320.9233 -1320.9233 -1712.3747 1034.4698 -1385.2006 -4786.3934 -1320.9233 0 1103700 -1320.9358 -1320.9358 -514.68704 -1353.477 39.914555 -230.49867 -1320.9358 0 1103800 -1320.9371 -1320.9371 -16.033804 -42.994718 -78.953752 73.847056 -1320.9371 0 1103900 -1320.9372 -1320.9372 -3.3129954 -4.4326374 0.22586465 -5.7322133 -1320.9372 0 1104000 -1320.9372 -1320.9372 1.9847819 2.8953962 0.15164093 2.9073084 -1320.9372 0 1104100 -1320.9372 -1320.9372 0.033089922 -0.037304442 -0.031490651 0.16806486 -1320.9372 0 1104200 -1320.9372 -1320.9372 -0.12278478 -0.25524895 0.018992446 -0.13209784 -1320.9372 0 1104300 -1320.9372 -1320.9372 -0.036472544 0.055100269 0.014535678 -0.17905358 -1320.9372 0 1104305 -1320.9372 -1320.9372 0.084470551 0.29463608 -0.12606326 0.084838836 -1320.9372 0 Loop time of 2.29388 on 1 procs for 632 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.92332974 -1320.93716066 -1320.93716066 Force two-norm initial, final = 5.36194 0.000346691 Force max component initial, final = 4.85006 0.000298481 Final line search alpha, max atom move = 1 0.000298481 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.631 | 1.631 | 1.631 | 0.0 | 71.10 Neigh | 0.39154 | 0.39154 | 0.39154 | 0.0 | 17.07 Comm | 0.10231 | 0.10231 | 0.10231 | 0.0 | 4.46 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.04 Other | | 0.1679 | | | 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: 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 = 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 : 1104305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104305 -1321.3582 -1321.3582 -2143.6262 1336.1574 -1825.5486 -5941.4873 -1321.3582 0 1104400 -1321.3795 -1321.3795 37.511072 9.22282 70.449905 32.860492 -1321.3795 0 1104500 -1321.3798 -1321.3798 -1.7058419 -3.0766353 -2.8588632 0.81797275 -1321.3798 0 1104600 -1321.3798 -1321.3798 -0.70178338 -6.8591625 5.3144078 -0.5605955 -1321.3798 0 1104700 -1321.3798 -1321.3798 -0.91351615 -0.40657163 -1.5687935 -0.76518337 -1321.3798 0 1104800 -1321.3798 -1321.3798 -0.36041252 0.16077225 0.33373172 -1.5757415 -1321.3798 0 1104900 -1321.3798 -1321.3798 -0.0023589823 -0.0036776379 -0.0010042203 -0.0023950886 -1321.3798 0 1105000 -1321.3798 -1321.3798 -4.4438758e-05 -4.4824321e-05 -4.5659627e-05 -4.2832325e-05 -1321.3798 0 1105081 -1321.3798 -1321.3798 -6.5049824e-09 7.6853554e-07 4.0780805e-07 -1.1958585e-06 -1321.3798 0 Loop time of 2.63769 on 1 procs for 776 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.35820236 -1321.37976716 -1321.37976716 Force two-norm initial, final = 6.69381 1.52374e-09 Force max component initial, final = 6.01935 1.21157e-09 Final line search alpha, max atom move = 1 1.21157e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0157 | 2.0157 | 2.0157 | 0.0 | 76.42 Neigh | 0.27894 | 0.27894 | 0.27894 | 0.0 | 10.58 Comm | 0.11613 | 0.11613 | 0.11613 | 0.0 | 4.40 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.05 Other | | 0.2254 | | | 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: 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 = 121 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 : 1105081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105081 -1321.8549 -1321.8549 -2415.7748 1667.3479 -2215.9291 -6698.7432 -1321.8549 0 1105100 -1321.8785 -1321.8785 -74.092903 -219.12476 -107.78749 104.63354 -1321.8785 0 1105200 -1321.8824 -1321.8824 -243.33436 0.63566607 -305.69667 -424.94209 -1321.8824 0 1105300 -1321.8825 -1321.8825 4.622442 -3.7184403 5.9001152 11.685651 -1321.8825 0 1105400 -1321.8825 -1321.8825 -0.93425071 -1.8893643 -0.67816978 -0.23521804 -1321.8825 0 1105500 -1321.8825 -1321.8825 0.13113522 -0.21644471 0.43321528 0.17663509 -1321.8825 0 1105600 -1321.8825 -1321.8825 0.67631013 -0.020341686 0.29429893 1.7549731 -1321.8825 0 1105700 -1321.8825 -1321.8825 0.053010039 -0.0089504118 -0.047445222 0.21542575 -1321.8825 0 1105800 -1321.8825 -1321.8825 0.33655862 0.71553538 -0.42945074 0.72359123 -1321.8825 0 1105900 -1321.8825 -1321.8825 5.0967533e-05 2.1832704e-05 1.0207915e-05 0.00012086198 -1321.8825 0 1106000 -1321.8825 -1321.8825 3.8785361e-07 9.6145457e-07 -2.7063934e-07 4.7274562e-07 -1321.8825 0 1106057 -1321.8825 -1321.8825 1.4587432e-08 -3.1288592e-08 -3.2057578e-08 1.0710847e-07 -1321.8825 0 Loop time of 3.35365 on 1 procs for 976 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.85485815 -1321.88248111 -1321.88248111 Force two-norm initial, final = 7.62495 1.25727e-10 Force max component initial, final = 6.7849 1.08492e-10 Final line search alpha, max atom move = 1 1.08492e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4093 | 2.4093 | 2.4093 | 0.0 | 71.84 Neigh | 0.46933 | 0.46933 | 0.46933 | 0.0 | 13.99 Comm | 0.131 | 0.131 | 0.131 | 0.0 | 3.91 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.01 Modify | 0.0014899 | 0.0014899 | 0.0014899 | 0.0 | 0.04 Other | | 0.3422 | | | 10.20 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: 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 = 192 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 : 1106057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106057 -1322.365 -1322.365 -2374.1293 2073.5427 -2564.3089 -6631.6215 -1322.365 0 1106100 -1322.3918 -1322.3918 420.53271 611.23538 1207.6058 -557.24309 -1322.3918 0 1106200 -1322.3934 -1322.3934 4.5840112 -25.324424 45.125125 -6.0486677 -1322.3934 0 1106300 -1322.3935 -1322.3935 3.3676246 3.8685249 6.8333555 -0.5990065 -1322.3935 0 1106400 -1322.3935 -1322.3935 1.7955359 3.0345608 0.67626536 1.6757814 -1322.3935 0 1106500 -1322.3935 -1322.3935 0.4027331 0.74266115 0.35030723 0.11523091 -1322.3935 0 1106600 -1322.3935 -1322.3935 -0.024552935 -0.064926365 -0.013238551 0.0045061126 -1322.3935 0 1106700 -1322.3935 -1322.3935 -0.093329749 -0.11042706 -0.031701271 -0.13786092 -1322.3935 0 1106800 -1322.3935 -1322.3935 0.00019577962 -0.0024334251 0.0011915846 0.0018291794 -1322.3935 0 1106900 -1322.3935 -1322.3935 2.4429869e-06 3.5123526e-06 1.9877766e-06 1.8288314e-06 -1322.3935 0 1106949 -1322.3935 -1322.3935 1.3926935e-07 2.4980213e-08 2.0259034e-07 1.9023749e-07 -1322.3935 0 Loop time of 3.24977 on 1 procs for 892 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.36501319 -1322.3934957 -1322.3934957 Force two-norm initial, final = 7.78226 4.18888e-10 Force max component initial, final = 6.71513 2.0511e-10 Final line search alpha, max atom move = 1 2.0511e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2505 | 2.2505 | 2.2505 | 0.0 | 69.25 Neigh | 0.56378 | 0.56378 | 0.56378 | 0.0 | 17.35 Comm | 0.10999 | 0.10999 | 0.10999 | 0.0 | 3.38 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0013585 | 0.0013585 | 0.0013585 | 0.0 | 0.04 Other | | 0.3238 | | | 9.96 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 = 252 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 : 1106949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106949 -1322.8088 -1322.8088 -2028.3181 2411.0785 -2827.436 -5668.5969 -1322.8088 0 1107000 -1322.8288 -1322.8288 85.554795 -7.9474482 131.68448 132.92736 -1322.8288 0 1107100 -1322.8297 -1322.8297 -22.080311 0.16173948 -93.868809 27.466135 -1322.8297 0 1107200 -1322.8298 -1322.8298 1.4063501 8.2313249 -4.5045066 0.49223201 -1322.8298 0 1107300 -1322.8298 -1322.8298 -0.65291412 -0.44815919 -0.47284332 -1.0377398 -1322.8298 0 1107400 -1322.8298 -1322.8298 -0.66624204 -1.1611351 -0.2719159 -0.56567514 -1322.8298 0 1107500 -1322.8298 -1322.8298 -0.81508493 -0.33364583 -0.82777308 -1.2838359 -1322.8298 0 1107600 -1322.8298 -1322.8298 -0.01951979 -0.10305073 0.27087155 -0.22638019 -1322.8298 0 1107700 -1322.8298 -1322.8298 -0.016659989 -0.017658259 -0.027916889 -0.0044048186 -1322.8298 0 1107800 -1322.8298 -1322.8298 -0.00023345092 0.00059280596 -0.0010675435 -0.0002256152 -1322.8298 0 1107900 -1322.8298 -1322.8298 -1.079149e-05 -5.8379633e-05 -1.0668147e-05 3.6673309e-05 -1322.8298 0 1107909 -1322.8298 -1322.8298 2.8229984e-06 3.3145993e-06 3.1648115e-06 1.9895844e-06 -1322.8298 0 Loop time of 3.39146 on 1 procs for 960 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.80879849 -1322.82978155 -1322.82978155 Force two-norm initial, final = 7.09133 5.85664e-09 Force max component initial, final = 5.73845 3.35401e-09 Final line search alpha, max atom move = 1 3.35401e-09 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5037 | 2.5037 | 2.5037 | 0.0 | 73.82 Neigh | 0.44577 | 0.44577 | 0.44577 | 0.0 | 13.14 Comm | 0.12968 | 0.12968 | 0.12968 | 0.0 | 3.82 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.017763 | 0.017763 | 0.017763 | 0.0 | 0.52 Other | | 0.2942 | | | 8.68 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 = 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 : 1107909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107909 -1323.0722 -1323.0722 -1144.8973 2775.2094 -2893.3648 -3316.5364 -1323.0722 0 1108000 -1323.0797 -1323.0797 -8.9527936 -15.231062 -16.380852 4.7535325 -1323.0797 0 1108100 -1323.0798 -1323.0798 -1.575137 -0.52605173 -2.9726872 -1.226672 -1323.0798 0 1108200 -1323.0798 -1323.0798 -0.16433336 -0.69708248 -0.081558369 0.28564076 -1323.0798 0 1108300 -1323.0798 -1323.0798 -0.28613774 -0.394566 -1.0143739 0.55052663 -1323.0798 0 1108400 -1323.0798 -1323.0798 -0.043606799 0.033769582 -0.0070197124 -0.15757027 -1323.0798 0 1108449 -1323.0798 -1323.0798 0.22854865 0.63933181 0.38884458 -0.34253042 -1323.0798 0 Loop time of 1.94683 on 1 procs for 540 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 = -1323.07221012 -1323.07980773 -1323.07980773 Force two-norm initial, final = 5.37089 0.000883769 Force max component initial, final = 3.35669 0.000646842 Final line search alpha, max atom move = 1 0.000646842 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3916 | 1.3916 | 1.3916 | 0.0 | 71.48 Neigh | 0.27897 | 0.27897 | 0.27897 | 0.0 | 14.33 Comm | 0.093691 | 0.093691 | 0.093691 | 0.0 | 4.81 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.04 Other | | 0.1816 | | | 9.33 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: 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 = 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 : 1108449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108449 -1323.0304 -1323.0304 265.11207 2953.0899 -2736.6908 578.93711 -1323.0304 0 1108500 -1323.0312 -1323.0312 39.028679 77.29512 44.005052 -4.2141356 -1323.0312 0 1108600 -1323.0312 -1323.0312 1.4274532 1.3949189 1.3594487 1.5279919 -1323.0312 0 1108700 -1323.0312 -1323.0312 -0.15201124 -0.30634534 0.12417158 -0.27385995 -1323.0312 0 1108800 -1323.0312 -1323.0312 -0.021419872 -0.031140612 0.030951904 -0.064070907 -1323.0312 0 1108900 -1323.0312 -1323.0312 6.612165e-05 -0.00084923343 0.0021616548 -0.0011140564 -1323.0312 0 1108931 -1323.0312 -1323.0312 4.6360564e-06 0.00019996285 -0.00031616111 0.00013010643 -1323.0312 0 Loop time of 1.61416 on 1 procs for 482 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.03043747 -1323.03122896 -1323.03122896 Force two-norm initial, final = 4.12048 5.61951e-07 Force max component initial, final = 2.98849 3.20026e-07 Final line search alpha, max atom move = 1 3.20026e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.162 | 1.162 | 1.162 | 0.0 | 71.99 Neigh | 0.1443 | 0.1443 | 0.1443 | 0.0 | 8.94 Comm | 0.088067 | 0.088067 | 0.088067 | 0.0 | 5.46 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.04 Other | | 0.219 | | | 13.56 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 = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108931 -1322.6065 -1322.6065 2116.0291 2916.8356 -2293.8449 5725.0966 -1322.6065 0 1109000 -1322.6252 -1322.6252 111.98798 71.276473 151.75543 112.93204 -1322.6252 0 1109100 -1322.6255 -1322.6255 55.217461 127.21699 -14.048443 52.483839 -1322.6255 0 1109200 -1322.6255 -1322.6255 -37.114892 -40.676229 -34.325776 -36.342673 -1322.6255 0 1109300 -1322.6255 -1322.6255 -0.38974627 -0.59703249 -0.17069137 -0.40151497 -1322.6255 0 1109400 -1322.6255 -1322.6255 0.029393931 -0.10886782 0.022926157 0.17412346 -1322.6255 0 1109500 -1322.6255 -1322.6255 -0.035632138 -0.019244233 -0.054767595 -0.032884585 -1322.6255 0 1109571 -1322.6255 -1322.6255 0.0055083795 0.016642868 0.0014773405 -0.0015950704 -1322.6255 0 Loop time of 2.36185 on 1 procs for 640 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.60650767 -1322.62548347 -1322.62548347 Force two-norm initial, final = 7.1343 1.70272e-05 Force max component initial, final = 5.79388 1.68443e-05 Final line search alpha, max atom move = 1 1.68443e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7025 | 1.7025 | 1.7025 | 0.0 | 72.08 Neigh | 0.31434 | 0.31434 | 0.31434 | 0.0 | 13.31 Comm | 0.12528 | 0.12528 | 0.12528 | 0.0 | 5.30 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.04 Other | | 0.2185 | | | 9.25 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: 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 = 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 : 1109571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109571 -1321.8341 -1321.8341 3843.922 2522.0902 -1701.2092 10710.885 -1321.8341 0 1109600 -1321.8916 -1321.8916 -587.54705 -250.78082 -802.30045 -709.55987 -1321.8916 0 1109700 -1321.8966 -1321.8966 -222.19618 -463.49587 51.434351 -254.52704 -1321.8966 0 1109800 -1321.8967 -1321.8967 -4.4527537 -1.1721546 -1.1612995 -11.024807 -1321.8967 0 1109900 -1321.8967 -1321.8967 6.4467204 3.7102307 8.8241948 6.8057357 -1321.8967 0 1110000 -1321.8967 -1321.8967 0.046568835 0.026655037 -0.42564383 0.5386953 -1321.8967 0 1110100 -1321.8967 -1321.8967 0.1206214 0.23220322 0.30883997 -0.179179 -1321.8967 0 1110200 -1321.8967 -1321.8967 -0.13190624 -0.20362966 -0.12615546 -0.065933605 -1321.8967 0 1110300 -1321.8967 -1321.8967 -0.00013069852 0.00089400141 0.00027974741 -0.0015658444 -1321.8967 0 1110400 -1321.8967 -1321.8967 -1.5976245e-06 -1.7277428e-06 1.2976464e-06 -4.362777e-06 -1321.8967 0 1110450 -1321.8967 -1321.8967 -2.7393166e-06 -1.4281956e-06 -3.0868412e-06 -3.7029131e-06 -1321.8967 0 Loop time of 3.16516 on 1 procs for 879 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.83411726 -1321.89669989 -1321.89669989 Force two-norm initial, final = 11.7714 5.36882e-09 Force max component initial, final = 10.8418 3.74782e-09 Final line search alpha, max atom move = 1 3.74782e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1786 | 2.1786 | 2.1786 | 0.0 | 68.83 Neigh | 0.52352 | 0.52352 | 0.52352 | 0.0 | 16.54 Comm | 0.15772 | 0.15772 | 0.15772 | 0.0 | 4.98 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.01 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.04 Other | | 0.3037 | | | 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: 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 = 217 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 : 1110450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110450 -1320.8429 -1320.8429 5177.1147 1937.8418 -1076.8328 14670.335 -1320.8429 0 1110500 -1320.9474 -1320.9474 771.73621 1364.9244 816.3358 133.94843 -1320.9474 0 1110600 -1320.9534 -1320.9534 198.5394 169.35399 209.80112 216.46308 -1320.9534 0 1110700 -1320.9535 -1320.9535 -5.4011169 -5.7454622 -6.2796654 -4.1782231 -1320.9535 0 1110800 -1320.9535 -1320.9535 -13.335041 -8.6405319 3.8864212 -35.251012 -1320.9535 0 1110900 -1320.9535 -1320.9535 -0.85545662 0.40943673 -2.2107083 -0.76509833 -1320.9535 0 1111000 -1320.9535 -1320.9535 -0.079206348 -0.11391727 -0.16774808 0.044046298 -1320.9535 0 1111100 -1320.9535 -1320.9535 -0.04927312 -0.034659655 -0.08194688 -0.031212824 -1320.9535 0 1111200 -1320.9535 -1320.9535 0.00098834044 -0.00287037 0.0063164472 -0.00048105594 -1320.9535 0 1111300 -1320.9535 -1320.9535 2.2464171e-05 -1.3292074e-05 5.1121789e-05 2.9562797e-05 -1320.9535 0 1111394 -1320.9535 -1320.9535 2.1869808e-07 6.025939e-07 5.6547403e-07 -5.1197369e-07 -1320.9535 0 Loop time of 3.16056 on 1 procs for 944 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.84294344 -1320.95346119 -1320.95346119 Force two-norm initial, final = 15.7085 1.10914e-09 Force max component initial, final = 14.855 6.10528e-10 Final line search alpha, max atom move = 1 6.10528e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2703 | 2.2703 | 2.2703 | 0.0 | 71.83 Neigh | 0.44814 | 0.44814 | 0.44814 | 0.0 | 14.18 Comm | 0.13855 | 0.13855 | 0.13855 | 0.0 | 4.38 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Modify | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 0.04 Other | | 0.3019 | | | 9.55 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: 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 = 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 : 1111394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111394 -1319.7823 -1319.7823 5754.6719 1128.5026 -604.97941 16740.492 -1319.7823 0 1111400 -1319.876 -1319.876 -479.49553 391.33389 -120.48956 -1709.3309 -1319.876 0 1111500 -1319.9196 -1319.9196 251.64528 297.3319 379.79612 77.807825 -1319.9196 0 1111600 -1319.9201 -1319.9201 1.83865 32.477996 -26.422098 -0.53994875 -1319.9201 0 1111700 -1319.9201 -1319.9201 7.8913997 17.452532 24.861258 -18.639591 -1319.9201 0 1111800 -1319.9202 -1319.9202 -1.7063378 -1.5051809 -9.3337925 5.7199599 -1319.9202 0 1111900 -1319.9202 -1319.9202 -0.37094711 -0.47561246 -0.49859261 -0.13863627 -1319.9202 0 1111941 -1319.9202 -1319.9202 -0.018019978 -0.036100617 0.01707366 -0.035032976 -1319.9202 0 Loop time of 2.21876 on 1 procs for 547 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.78227868 -1319.92015127 -1319.92015127 Force two-norm initial, final = 17.7784 9.80584e-05 Force max component initial, final = 16.9597 3.65983e-05 Final line search alpha, max atom move = 1 3.65983e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3403 | 1.3403 | 1.3403 | 0.0 | 60.41 Neigh | 0.59179 | 0.59179 | 0.59179 | 0.0 | 26.67 Comm | 0.080535 | 0.080535 | 0.080535 | 0.0 | 3.63 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.04 Other | | 0.2052 | | | 9.25 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: 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 = 254 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 : 1111941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111941 -1318.7524 -1318.7524 5780.7526 399.53345 -264.61851 17207.343 -1318.7524 0 1112000 -1318.8871 -1318.8871 -33.431002 108.37601 -199.87299 -8.7960303 -1318.8871 0 1112100 -1318.8939 -1318.8939 -29.357746 -3.5516199 -108.32109 23.799474 -1318.8939 0 1112200 -1318.894 -1318.894 9.3105995 3.3588697 6.9873075 17.585621 -1318.894 0 1112300 -1318.894 -1318.894 -6.1114747 6.8978883 -7.2571958 -17.975116 -1318.894 0 1112400 -1318.894 -1318.894 -0.28737461 -0.84664209 0.66892337 -0.68440511 -1318.894 0 1112500 -1318.894 -1318.894 0.092341922 0.15327659 -0.81408814 0.93783731 -1318.894 0 1112600 -1318.894 -1318.894 0.00016318756 -7.7223336e-05 0.00025050898 0.00031627703 -1318.894 0 1112640 -1318.894 -1318.894 8.9872418e-07 -6.0702681e-06 0.00011539012 -0.00010662368 -1318.894 0 Loop time of 2.71017 on 1 procs for 699 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.75237381 -1318.89401508 -1318.89401508 Force two-norm initial, final = 18.2176 1.85235e-07 Force max component initial, final = 17.4426 1.17032e-07 Final line search alpha, max atom move = 1 1.17032e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9268 | 1.9268 | 1.9268 | 0.0 | 71.10 Neigh | 0.51736 | 0.51736 | 0.51736 | 0.0 | 19.09 Comm | 0.064896 | 0.064896 | 0.064896 | 0.0 | 2.39 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.05 Other | | 0.1995 | | | 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: 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 = 249 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 : 1112640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112640 -1317.8084 -1317.8084 5464.4197 -118.95074 -68.543669 16580.753 -1317.8084 0 1112700 -1317.9333 -1317.9333 -72.1657 632.27246 -1068.3071 219.53753 -1317.9333 0 1112800 -1317.9371 -1317.9371 -38.072045 -98.099263 9.4431798 -25.560052 -1317.9371 0 1112900 -1317.9371 -1317.9371 3.1489052 -8.7516905 5.8649088 12.333497 -1317.9371 0 1113000 -1317.9371 -1317.9371 -4.6427199 -3.90218 -4.9695936 -5.056386 -1317.9371 0 1113100 -1317.9371 -1317.9371 -0.70550507 -0.17121807 -1.0474617 -0.89783544 -1317.9371 0 1113200 -1317.9371 -1317.9371 -0.049144815 0.12943671 -0.18770354 -0.089167624 -1317.9371 0 1113300 -1317.9371 -1317.9371 -0.034782538 0.14941378 -0.056952878 -0.19680852 -1317.9371 0 1113400 -1317.9371 -1317.9371 0.020498411 0.050826408 0.00018708881 0.010481736 -1317.9371 0 1113438 -1317.9371 -1317.9371 -0.0054540192 0.0019448908 -0.020183661 0.0018767127 -1317.9371 0 Loop time of 2.90637 on 1 procs for 798 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.80842069 -1317.93709278 -1317.93709278 Force two-norm initial, final = 17.5294 2.07964e-05 Force max component initial, final = 16.8176 2.04827e-05 Final line search alpha, max atom move = 1 2.04827e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1499 | 2.1499 | 2.1499 | 0.0 | 73.97 Neigh | 0.34609 | 0.34609 | 0.34609 | 0.0 | 11.91 Comm | 0.18557 | 0.18557 | 0.18557 | 0.0 | 6.38 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.04 Other | | 0.2233 | | | 7.68 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 = 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 : 1113438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113438 -1316.9722 -1316.9722 4910.8969 -412.80582 23.885708 15121.611 -1316.9722 0 1113500 -1317.0775 -1317.0775 -72.099455 -129.64931 -9.9586239 -76.690433 -1317.0775 0 1113600 -1317.0793 -1317.0793 7.5967752 13.58529 12.503314 -3.2982781 -1317.0793 0 1113700 -1317.0793 -1317.0793 -2.7112172 0.027684167 -3.3860297 -4.7753062 -1317.0793 0 1113800 -1317.0794 -1317.0794 -7.0358164 -16.63277 -0.53716153 -3.9375173 -1317.0794 0 1113900 -1317.0794 -1317.0794 -1.2580052 -1.1534482 -1.3580097 -1.2625576 -1317.0794 0 1114000 -1317.0794 -1317.0794 0.85683404 1.7232843 0.20001236 0.6472055 -1317.0794 0 1114100 -1317.0794 -1317.0794 -0.01267249 -0.020249237 -0.034345431 0.016577197 -1317.0794 0 1114200 -1317.0794 -1317.0794 -0.040241027 -0.013602048 -0.066752931 -0.040368101 -1317.0794 0 1114300 -1317.0794 -1317.0794 -0.00087361343 -0.0010231689 -0.0006318463 -0.00096582515 -1317.0794 0 1114400 -1317.0794 -1317.0794 -6.0833264e-06 -8.0069706e-06 -1.1129079e-05 8.8607039e-07 -1317.0794 0 1114500 -1317.0794 -1317.0794 -1.9250056e-07 8.4958755e-07 -2.1344044e-06 7.0731513e-07 -1317.0794 0 1114532 -1317.0794 -1317.0794 7.4945196e-08 2.33098e-08 -1.1084706e-07 3.1237285e-07 -1317.0794 0 Loop time of 3.77132 on 1 procs for 1094 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.97215244 -1317.07935134 -1317.07935134 Force two-norm initial, final = 15.9856 4.88767e-10 Force max component initial, final = 15.3466 3.17012e-10 Final line search alpha, max atom move = 1 3.17012e-10 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7647 | 2.7647 | 2.7647 | 0.0 | 73.31 Neigh | 0.49372 | 0.49372 | 0.49372 | 0.0 | 13.09 Comm | 0.12654 | 0.12654 | 0.12654 | 0.0 | 3.36 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.01 Modify | 0.0020471 | 0.0020471 | 0.0020471 | 0.0 | 0.05 Other | | 0.3839 | | | 10.18 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 = 205 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 : 1114532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114532 -1317.2421 -1317.2421 -865.79185 -205.14762 246.00564 -2638.2336 -1317.2421 0 1114600 -1317.2459 -1317.2459 0.36148525 6.2853485 -37.61023 32.409337 -1317.2459 0 1114700 -1317.246 -1317.246 1.1843984 -1.9756032 1.3223491 4.2064493 -1317.246 0 1114800 -1317.246 -1317.246 -0.15651406 0.17935474 -0.5405155 -0.10838143 -1317.246 0 1114900 -1317.246 -1317.246 -0.040933678 -0.064427189 0.11377357 -0.17214742 -1317.246 0 1115000 -1317.246 -1317.246 0.0015361811 0.00087255336 0.0031628985 0.00057309128 -1317.246 0 1115100 -1317.246 -1317.246 0.00042683657 0.00034311892 0.00050295032 0.00043444046 -1317.246 0 1115200 -1317.246 -1317.246 2.5607408e-05 -1.5196411e-05 5.247275e-05 3.9545884e-05 -1317.246 0 1115253 -1317.246 -1317.246 6.5858897e-08 -4.5628687e-06 -9.6556442e-07 5.7260098e-06 -1317.246 0 Loop time of 2.54452 on 1 procs for 721 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.24212859 -1317.24595419 -1317.24595419 Force two-norm initial, final = 2.80485 1.04101e-08 Force max component initial, final = 2.67897 5.81445e-09 Final line search alpha, max atom move = 1 5.81445e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8672 | 1.8672 | 1.8672 | 0.0 | 73.38 Neigh | 0.28976 | 0.28976 | 0.28976 | 0.0 | 11.39 Comm | 0.14187 | 0.14187 | 0.14187 | 0.0 | 5.58 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.01536 | 0.01536 | 0.01536 | 0.0 | 0.60 Other | | 0.2302 | | | 9.05 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: 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 = 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 : 1115253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115253 -1316.4174 -1316.4174 4324.0174 -534.99222 166.99409 13340.05 -1316.4174 0 1115300 -1316.4969 -1316.4969 -972.69729 -122.94133 -1068.1446 -1727.0059 -1316.4969 0 1115400 -1316.5007 -1316.5007 80.638788 45.555659 141.17369 55.187019 -1316.5007 0 1115500 -1316.5007 -1316.5007 5.1614056 5.1377565 6.2082459 4.1382144 -1316.5007 0 1115600 -1316.5007 -1316.5007 21.870858 23.71168 -14.370319 56.271213 -1316.5007 0 1115700 -1316.5007 -1316.5007 -0.15592389 -1.1845524 -1.0613363 1.778117 -1316.5007 0 1115800 -1316.5007 -1316.5007 -0.012061436 -0.041750108 0.099860151 -0.094294351 -1316.5007 0 1115900 -1316.5007 -1316.5007 -0.038300744 -0.11750772 0.0071473293 -0.0045418431 -1316.5007 0 1116000 -1316.5007 -1316.5007 4.1916139e-05 0.00012246678 0.00037740348 -0.00037412185 -1316.5007 0 1116100 -1316.5007 -1316.5007 3.9037268e-05 7.6608946e-05 9.8100084e-05 -5.7597227e-05 -1316.5007 0 1116178 -1316.5007 -1316.5007 -1.4958949e-06 -1.398642e-06 -1.8548468e-06 -1.2341959e-06 -1316.5007 0 Loop time of 3.29861 on 1 procs for 925 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.41740876 -1316.50074946 -1316.50074946 Force two-norm initial, final = 14.0987 2.67764e-09 Force max component initial, final = 13.5445 1.88412e-09 Final line search alpha, max atom move = 1 1.88412e-09 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4792 | 2.4792 | 2.4792 | 0.0 | 75.16 Neigh | 0.40858 | 0.40858 | 0.40858 | 0.0 | 12.39 Comm | 0.13659 | 0.13659 | 0.13659 | 0.0 | 4.14 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Modify | 0.0014305 | 0.0014305 | 0.0014305 | 0.0 | 0.04 Other | | 0.2725 | | | 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: 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 = 195 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 : 1116178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116178 -1315.806 -1315.806 3607.0801 -739.80003 162.05947 11398.981 -1315.806 0 1116200 -1315.8614 -1315.8614 41.652333 -345.40054 353.10934 117.2482 -1315.8614 0 1116300 -1315.8675 -1315.8675 -64.471885 -68.613112 -112.22116 -12.581377 -1315.8675 0 1116400 -1315.8676 -1315.8676 -6.4546823 -11.662494 13.918341 -21.619894 -1315.8676 0 1116500 -1315.8676 -1315.8676 -0.75500984 -2.354059 -2.6755945 2.764624 -1315.8676 0 1116600 -1315.8676 -1315.8676 0.1252214 0.13283511 0.14654941 0.096279672 -1315.8676 0 1116700 -1315.8676 -1315.8676 -0.0072583423 -0.031362257 -0.0077129692 0.017300199 -1315.8676 0 1116800 -1315.8676 -1315.8676 -0.0027693474 -0.026017147 0.052151231 -0.034442127 -1315.8676 0 1116900 -1315.8676 -1315.8676 0.0083483013 0.013261064 0.0032277817 0.0085560585 -1315.8676 0 1117000 -1315.8676 -1315.8676 -6.8922568e-08 -1.4358836e-07 -3.4615547e-09 -5.9717785e-08 -1315.8676 0 1117026 -1315.8676 -1315.8676 -7.7524363e-09 8.9179226e-09 -5.3218527e-08 2.1043296e-08 -1315.8676 0 Loop time of 3.02499 on 1 procs for 848 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.80599759 -1315.86764434 -1315.86764434 Force two-norm initial, final = 12.0609 1.12063e-10 Force max component initial, final = 11.5795 5.40824e-11 Final line search alpha, max atom move = 1 5.40824e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2093 | 2.2093 | 2.2093 | 0.0 | 73.04 Neigh | 0.42663 | 0.42663 | 0.42663 | 0.0 | 14.10 Comm | 0.10683 | 0.10683 | 0.10683 | 0.0 | 3.53 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.01 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.04 Other | | 0.2806 | | | 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: 59529 ave 59529 max 59529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59529 Ave neighs/atom = 513.181 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 : 1117026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117026 -1315.3019 -1315.3019 3010.8611 -669.53582 174.36311 9527.756 -1315.3019 0 1117100 -1315.3443 -1315.3443 487.95739 367.19929 331.11248 765.56041 -1315.3443 0 1117200 -1315.3451 -1315.3451 0.60808192 39.712544 -27.091877 -10.796422 -1315.3451 0 1117300 -1315.3451 -1315.3451 -0.6323222 -11.1442 9.828846 -0.5816121 -1315.3451 0 1117400 -1315.3451 -1315.3451 -0.86842547 -1.2629261 -0.33950385 -1.0028464 -1315.3451 0 1117500 -1315.3451 -1315.3451 -1.7808935 0.61925592 -5.5297153 -0.43222112 -1315.3451 0 1117557 -1315.3451 -1315.3451 0.096512198 0.14034143 0.31371176 -0.16451659 -1315.3451 0 Loop time of 2.02962 on 1 procs for 531 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.30188589 -1315.34513344 -1315.34513344 Force two-norm initial, final = 10.0787 0.000528714 Force max component initial, final = 9.68289 0.000318926 Final line search alpha, max atom move = 1 0.000318926 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4039 | 1.4039 | 1.4039 | 0.0 | 69.17 Neigh | 0.46559 | 0.46559 | 0.46559 | 0.0 | 22.94 Comm | 0.064022 | 0.064022 | 0.064022 | 0.0 | 3.15 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.04 Other | | 0.09508 | | | 4.68 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: 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 = 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 : 1117557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117557 -1314.9005 -1314.9005 2331.3277 -650.02796 98.457136 7545.5541 -1314.9005 0 1117600 -1314.927 -1314.927 51.171946 136.83772 75.279066 -58.600947 -1314.927 0 1117700 -1314.9283 -1314.9283 -15.526828 -12.303871 -29.275708 -5.0009052 -1314.9283 0 1117800 -1314.9283 -1314.9283 -1.6384157 -18.204769 0.84221532 12.447307 -1314.9283 0 1117900 -1314.9283 -1314.9283 -4.8752306 -10.086239 -2.7096061 -1.8298467 -1314.9283 0 1118000 -1314.9283 -1314.9283 6.0582089 0.75505691 3.9746945 13.444875 -1314.9283 0 1118100 -1314.9283 -1314.9283 -0.081376956 -0.12023243 -0.02840481 -0.09549363 -1314.9283 0 Loop time of 2.12915 on 1 procs for 543 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.90047409 -1314.92833213 -1314.92833213 Force two-norm initial, final = 7.99277 0.00015908 Force max component initial, final = 7.6713 0.000122277 Final line search alpha, max atom move = 1 0.000122277 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5171 | 1.5171 | 1.5171 | 0.0 | 71.25 Neigh | 0.41204 | 0.41204 | 0.41204 | 0.0 | 19.35 Comm | 0.074275 | 0.074275 | 0.074275 | 0.0 | 3.49 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.04 Other | | 0.1247 | | | 5.86 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: 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 = 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 : 1118100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118100 -1314.5974 -1314.5974 1720.5494 -573.02339 67.019723 5667.6518 -1314.5974 0 1118200 -1314.6132 -1314.6132 -123.58872 -65.000917 -189.55479 -116.21046 -1314.6132 0 1118300 -1314.6134 -1314.6134 -9.9723047 5.0012544 -14.157337 -20.760831 -1314.6134 0 1118400 -1314.6134 -1314.6134 -0.78876502 -2.3522588 -3.7914292 3.777393 -1314.6134 0 1118500 -1314.6134 -1314.6134 0.35537951 5.2072175 -1.1585447 -2.9825343 -1314.6134 0 1118600 -1314.6134 -1314.6134 0.25018315 -0.029013159 0.13142516 0.64813744 -1314.6134 0 1118700 -1314.6134 -1314.6134 -0.0050006183 0.59088203 -0.11697756 -0.48890632 -1314.6134 0 1118800 -1314.6134 -1314.6134 0.0013748203 0.0013766586 0.0034144562 -0.00066665408 -1314.6134 0 1118830 -1314.6134 -1314.6134 -0.00088697983 -0.0007932383 -0.0025235542 0.00065585298 -1314.6134 0 Loop time of 2.50801 on 1 procs for 730 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.59737787 -1314.61339571 -1314.61339571 Force two-norm initial, final = 6.01238 5.836e-06 Force max component initial, final = 5.76386 2.56692e-06 Final line search alpha, max atom move = 1 2.56692e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8562 | 1.8562 | 1.8562 | 0.0 | 74.01 Neigh | 0.37767 | 0.37767 | 0.37767 | 0.0 | 15.06 Comm | 0.084423 | 0.084423 | 0.084423 | 0.0 | 3.37 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.04 Other | | 0.1883 | | | 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: 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 = 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 : 1118830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118830 -1314.388 -1314.388 1213.3218 -386.13412 72.507439 3953.5921 -1314.388 0 1118900 -1314.3955 -1314.3955 -82.745805 -27.251166 -56.148202 -164.83805 -1314.3955 0 1119000 -1314.3958 -1314.3958 -25.955815 -24.701808 -14.126563 -39.039074 -1314.3958 0 1119100 -1314.3958 -1314.3958 6.6642107 -10.551412 6.4648788 24.079166 -1314.3958 0 1119200 -1314.3958 -1314.3958 0.83266067 1.7380347 0.11000542 0.64994194 -1314.3958 0 1119287 -1314.3958 -1314.3958 -0.10623556 -0.0090261215 -0.13064642 -0.17903415 -1314.3958 0 Loop time of 1.73522 on 1 procs for 457 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.38796724 -1314.39576023 -1314.39576023 Force two-norm initial, final = 4.18916 0.000241155 Force max component initial, final = 4.02162 0.000182115 Final line search alpha, max atom move = 1 0.000182115 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2078 | 1.2078 | 1.2078 | 0.0 | 69.61 Neigh | 0.29999 | 0.29999 | 0.29999 | 0.0 | 17.29 Comm | 0.059539 | 0.059539 | 0.059539 | 0.0 | 3.43 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.025131 | 0.025131 | 0.025131 | 0.0 | 1.45 Other | | 0.1426 | | | 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: 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 = 150 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 : 1119287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119287 -1314.2694 -1314.2694 709.39852 -172.01005 66.852307 2233.3533 -1314.2694 0 1119300 -1314.2714 -1314.2714 97.069128 96.236032 92.294799 102.67655 -1314.2714 0 1119400 -1314.2719 -1314.2719 8.0153549 4.192179 17.942699 1.9111868 -1314.2719 0 1119500 -1314.2719 -1314.2719 -1.475996 1.0175639 -7.181442 1.73589 -1314.2719 0 1119600 -1314.2719 -1314.2719 0.13182712 -0.88604216 2.0266455 -0.745122 -1314.2719 0 1119700 -1314.2719 -1314.2719 0.023972471 0.013981205 0.075651536 -0.017715327 -1314.2719 0 1119800 -1314.2719 -1314.2719 0.00089483767 0.0015930149 0.0022869957 -0.0011954976 -1314.2719 0 1119849 -1314.2719 -1314.2719 -0.00063399681 -9.5708415e-05 -0.0008294592 -0.00097682283 -1314.2719 0 Loop time of 2.00505 on 1 procs for 562 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.26941253 -1314.2719428 -1314.2719428 Force two-norm initial, final = 2.3628 1.44223e-06 Force max component initial, final = 2.27216 9.93801e-07 Final line search alpha, max atom move = 1 9.93801e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4963 | 1.4963 | 1.4963 | 0.0 | 74.63 Neigh | 0.20208 | 0.20208 | 0.20208 | 0.0 | 10.08 Comm | 0.098425 | 0.098425 | 0.098425 | 0.0 | 4.91 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.05 Other | | 0.2071 | | | 10.33 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: 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 = 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 : 1119849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119849 -1314.2409 -1314.2409 181.55101 -31.894014 8.4223102 568.12474 -1314.2409 0 1119900 -1314.2411 -1314.2411 -17.822234 -64.842621 -0.27393843 11.649856 -1314.2411 0 1120000 -1314.2411 -1314.2411 0.44032264 -2.4392027 -2.2937969 6.0539676 -1314.2411 0 1120100 -1314.2411 -1314.2411 0.077154886 1.2449139 0.99081936 -2.0042686 -1314.2411 0 1120200 -1314.2411 -1314.2411 0.056467307 0.075204209 0.031389404 0.062808308 -1314.2411 0 1120300 -1314.2411 -1314.2411 0.0061862645 0.00033145893 0.0088001012 0.0094272335 -1314.2411 0 1120400 -1314.2411 -1314.2411 0.0058258779 0.010628154 0.0044928658 0.0023566142 -1314.2411 0 1120500 -1314.2411 -1314.2411 0.00011069786 3.5740711e-06 0.00037033826 -4.1818735e-05 -1314.2411 0 1120600 -1314.2411 -1314.2411 -2.2063913e-07 -1.6360461e-07 -4.6660396e-07 -3.1708834e-08 -1314.2411 0 1120673 -1314.2411 -1314.2411 -1.893564e-09 -4.6717226e-08 3.3919635e-08 7.1168988e-09 -1314.2411 0 Loop time of 2.7091 on 1 procs for 824 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.24093918 -1314.24110209 -1314.24110209 Force two-norm initial, final = 0.599356 7.87371e-11 Force max component initial, final = 0.578053 4.75348e-11 Final line search alpha, max atom move = 1 4.75348e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9856 | 1.9856 | 1.9856 | 0.0 | 73.29 Neigh | 0.20891 | 0.20891 | 0.20891 | 0.0 | 7.71 Comm | 0.16012 | 0.16012 | 0.16012 | 0.0 | 5.91 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.04 Other | | 0.3531 | | | 13.03 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: 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 = 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 : 1120673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120673 -1314.3019 -1314.3019 -330.86687 84.729934 -7.5140406 -1069.8165 -1314.3019 0 1120700 -1314.3025 -1314.3025 -24.697003 -150.93143 7.4742883 69.366137 -1314.3025 0 1120800 -1314.3025 -1314.3025 0.7814029 -0.71539722 9.4047962 -6.3451903 -1314.3025 0 1120900 -1314.3025 -1314.3025 1.1051067 0.51772745 3.9889754 -1.1913829 -1314.3025 0 1121000 -1314.3025 -1314.3025 -0.68480193 -2.1252103 0.92615646 -0.85535194 -1314.3025 0 1121054 -1314.3025 -1314.3025 0.072486889 0.29822426 -0.25930873 0.17854514 -1314.3025 0 Loop time of 1.43359 on 1 procs for 381 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.30193866 -1314.30253792 -1314.30253792 Force two-norm initial, final = 1.13132 0.000468145 Force max component initial, final = 1.08854 0.000303429 Final line search alpha, max atom move = 1 0.000303429 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0917 | 1.0917 | 1.0917 | 0.0 | 76.15 Neigh | 0.16263 | 0.16263 | 0.16263 | 0.0 | 11.34 Comm | 0.06004 | 0.06004 | 0.06004 | 0.0 | 4.19 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.04 Other | | 0.1185 | | | 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: 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 = 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 : 1121054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121054 -1314.4525 -1314.4525 -820.97764 260.99105 -70.800946 -2653.123 -1314.4525 0 1121100 -1314.4562 -1314.4562 -121.21964 -170.81838 -188.90049 -3.9400461 -1314.4562 0 1121200 -1314.4563 -1314.4563 3.001532 -0.80201422 8.3575661 1.449044 -1314.4563 0 1121300 -1314.4563 -1314.4563 -2.3317639 -4.0788567 -1.2636009 -1.6528342 -1314.4563 0 1121400 -1314.4563 -1314.4563 -0.40345554 -2.2920924 0.4792451 0.60248069 -1314.4563 0 1121500 -1314.4563 -1314.4563 0.044033555 0.10927501 0.032412469 -0.0095868196 -1314.4563 0 1121600 -1314.4563 -1314.4563 0.13188585 0.17910251 0.071395836 0.14515919 -1314.4563 0 1121700 -1314.4563 -1314.4563 0.013089881 0.018163228 0.0010003001 0.020106115 -1314.4563 0 1121800 -1314.4563 -1314.4563 0.00011590212 0.00010020619 8.9070697e-05 0.00015842947 -1314.4563 0 1121900 -1314.4563 -1314.4563 -4.0867774e-07 -5.7287799e-07 -5.8867712e-07 -6.4478117e-08 -1314.4563 0 1121985 -1314.4563 -1314.4563 2.3343471e-08 5.8377418e-08 -1.0976668e-09 1.2750662e-08 -1314.4563 0 Loop time of 3.16065 on 1 procs for 931 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.45253427 -1314.45630237 -1314.45630237 Force two-norm initial, final = 2.81139 1.02475e-10 Force max component initial, final = 2.69943 5.93887e-11 Final line search alpha, max atom move = 1 5.93887e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.333 | 2.333 | 2.333 | 0.0 | 73.81 Neigh | 0.30646 | 0.30646 | 0.30646 | 0.0 | 9.70 Comm | 0.18524 | 0.18524 | 0.18524 | 0.0 | 5.86 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.04 Other | | 0.3343 | | | 10.58 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: 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 = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121985 -1314.6951 -1314.6951 -1295.3676 364.04436 -56.894244 -4193.253 -1314.6951 0 1122000 -1314.7031 -1314.7031 1006.9577 1032.9546 1097.5253 890.39321 -1314.7031 0 1122100 -1314.7047 -1314.7047 12.231688 14.535227 13.898992 8.2608449 -1314.7047 0 1122200 -1314.7047 -1314.7047 0.52440173 0.74468525 3.9000531 -3.0715331 -1314.7047 0 1122300 -1314.7047 -1314.7047 14.363041 18.728357 9.8890457 14.471721 -1314.7047 0 1122400 -1314.7047 -1314.7047 0.41710384 0.63159663 -0.58991627 1.2096312 -1314.7047 0 1122445 -1314.7047 -1314.7047 -0.0059533976 -0.0047123943 -0.038406476 0.025258678 -1314.7047 0 Loop time of 1.71598 on 1 procs for 460 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 = -1314.69509611 -1314.70472585 -1314.70472585 Force two-norm initial, final = 4.43914 6.66129e-05 Force max component initial, final = 4.26594 3.90656e-05 Final line search alpha, max atom move = 1 3.90656e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2347 | 1.2347 | 1.2347 | 0.0 | 71.95 Neigh | 0.30951 | 0.30951 | 0.30951 | 0.0 | 18.04 Comm | 0.049073 | 0.049073 | 0.049073 | 0.0 | 2.86 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.04 Other | | 0.1219 | | | 7.10 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: 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 = 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 : 1122445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122445 -1315.0332 -1315.0332 -1788.8743 465.39957 -100.42918 -5731.5934 -1315.0332 0 1122500 -1315.0508 -1315.0508 -45.648514 -31.757921 -33.540839 -71.646783 -1315.0508 0 1122600 -1315.0515 -1315.0515 2.1730021 12.572045 -11.889545 5.836507 -1315.0515 0 1122700 -1315.0515 -1315.0515 1.2000662 1.2363076 1.4471104 0.91678039 -1315.0515 0 1122800 -1315.0515 -1315.0515 -0.20459604 -0.067143378 -0.1936652 -0.35297954 -1315.0515 0 1122900 -1315.0515 -1315.0515 0.363203 0.48750609 0.11852455 0.48357836 -1315.0515 0 1123000 -1315.0515 -1315.0515 0.0022508794 0.14580573 0.069806347 -0.20885943 -1315.0515 0 1123100 -1315.0515 -1315.0515 0.065233022 0.15030744 0.13347726 -0.088085634 -1315.0515 0 1123200 -1315.0515 -1315.0515 -0.014970347 -0.075695413 0.035168914 -0.0043845416 -1315.0515 0 1123219 -1315.0515 -1315.0515 0.082242692 0.24838443 0.011184097 -0.012840448 -1315.0515 0 Loop time of 2.74695 on 1 procs for 774 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.03318981 -1315.05150055 -1315.05150055 Force two-norm initial, final = 6.06512 0.000257011 Force max component initial, final = 5.82985 0.000252572 Final line search alpha, max atom move = 1 0.000252572 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.143 | 2.143 | 2.143 | 0.0 | 78.01 Neigh | 0.23647 | 0.23647 | 0.23647 | 0.0 | 8.61 Comm | 0.14703 | 0.14703 | 0.14703 | 0.0 | 5.35 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.04 Other | | 0.219 | | | 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: 59461 ave 59461 max 59461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59461 Ave neighs/atom = 512.595 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 : 1123219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123219 -1315.4712 -1315.4712 -2250.5497 558.07907 -114.20404 -7195.5242 -1315.4712 0 1123300 -1315.5003 -1315.5003 -248.75936 -223.19959 -541.62008 18.541594 -1315.5003 0 1123400 -1315.5009 -1315.5009 -64.836169 98.417431 -40.235259 -252.69068 -1315.5009 0 1123500 -1315.501 -1315.501 2.6346822 2.8471753 0.84612122 4.21075 -1315.501 0 1123600 -1315.501 -1315.501 -1.1186244 -0.81621603 -1.0783949 -1.4612624 -1315.501 0 1123700 -1315.501 -1315.501 -0.82329715 -0.061587416 0.75167624 -3.1599803 -1315.501 0 1123800 -1315.501 -1315.501 -0.018899261 -0.068421864 0.12861818 -0.1168941 -1315.501 0 1123890 -1315.501 -1315.501 -0.017331023 0.036830301 -0.031392391 -0.057430977 -1315.501 0 Loop time of 2.51123 on 1 procs for 671 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.47122932 -1315.50096112 -1315.50096112 Force two-norm initial, final = 7.61568 8.58513e-05 Force max component initial, final = 7.31699 5.84003e-05 Final line search alpha, max atom move = 1 5.84003e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6596 | 1.6596 | 1.6596 | 0.0 | 66.09 Neigh | 0.53036 | 0.53036 | 0.53036 | 0.0 | 21.12 Comm | 0.16291 | 0.16291 | 0.16291 | 0.0 | 6.49 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.04 Other | | 0.1571 | | | 6.26 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: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 Neighbor list builds = 212 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 : 1123890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123890 -1316.0142 -1316.0142 -2732.8651 589.08918 -140.89595 -8646.7886 -1316.0142 0 1123900 -1316.0469 -1316.0469 -3187.323 -7146.443 -1916.6935 -498.83238 -1316.0469 0 1124000 -1316.0579 -1316.0579 57.103355 96.244443 24.497077 50.568544 -1316.0579 0 1124100 -1316.058 -1316.058 -7.8126256 1.1447812 -17.516997 -7.0656608 -1316.058 0 1124200 -1316.058 -1316.058 3.6455964 3.1823416 5.1614773 2.5929704 -1316.058 0 1124300 -1316.058 -1316.058 -0.72181761 -0.2385278 -1.3645195 -0.56240551 -1316.058 0 1124400 -1316.058 -1316.058 -1.235522 -1.3713818 -1.2749962 -1.0601879 -1316.058 0 1124500 -1316.058 -1316.058 0.24179427 0.12119493 0.26159972 0.34258817 -1316.058 0 1124600 -1316.058 -1316.058 -0.29934999 -0.12371267 0.0054577181 -0.779795 -1316.058 0 1124698 -1316.058 -1316.058 0.0053093477 0.0089373431 -0.012516176 0.019506875 -1316.058 0 Loop time of 2.83977 on 1 procs for 808 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.01417657 -1316.05799102 -1316.05799102 Force two-norm initial, final = 9.14846 2.88606e-05 Force max component initial, final = 8.78987 1.98297e-05 Final line search alpha, max atom move = 1 1.98297e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0558 | 2.0558 | 2.0558 | 0.0 | 72.39 Neigh | 0.39721 | 0.39721 | 0.39721 | 0.0 | 13.99 Comm | 0.11248 | 0.11248 | 0.11248 | 0.0 | 3.96 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.04 Other | | 0.2729 | | | 9.61 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: 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 = 184 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 : 1124698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124698 -1316.6653 -1316.6653 -3226.7872 544.47703 -142.11294 -10082.726 -1316.6653 0 1124700 -1316.6688 -1316.6688 -1601.5662 -2412.9816 -2324.6251 -67.091977 -1316.6688 0 1124800 -1316.725 -1316.725 -28.554005 61.948742 -512.51291 364.90215 -1316.725 0 1124900 -1316.7258 -1316.7258 -17.510776 -1.286344 1.6028025 -52.848787 -1316.7258 0 1125000 -1316.7258 -1316.7258 1.9193816 2.1349628 2.534637 1.0885451 -1316.7258 0 1125100 -1316.7258 -1316.7258 -2.9718355 -0.43822643 -2.0282707 -6.4490093 -1316.7258 0 1125200 -1316.7258 -1316.7258 0.89850027 0.71328653 1.966958 0.015256228 -1316.7258 0 1125300 -1316.7258 -1316.7258 0.77109849 -0.32250153 1.5216015 1.1141955 -1316.7258 0 1125400 -1316.7258 -1316.7258 0.14572643 0.15397808 0.13126261 0.15193861 -1316.7258 0 1125500 -1316.7258 -1316.7258 -0.14487921 -0.076980474 -0.22032183 -0.13733533 -1316.7258 0 1125600 -1316.7258 -1316.7258 -0.0064935319 -0.0023397958 -0.0085033145 -0.0086374854 -1316.7258 0 1125687 -1316.7258 -1316.7258 0.00052390975 0.0026119472 -0.00095388924 -8.6328718e-05 -1316.7258 0 Loop time of 3.66264 on 1 procs for 989 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.66528402 -1316.7258416 -1316.7258416 Force two-norm initial, final = 10.6586 5.18003e-06 Force max component initial, final = 10.2456 2.65276e-06 Final line search alpha, max atom move = 1 2.65276e-06 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.728 | 2.728 | 2.728 | 0.0 | 74.48 Neigh | 0.46871 | 0.46871 | 0.46871 | 0.0 | 12.80 Comm | 0.16963 | 0.16963 | 0.16963 | 0.0 | 4.63 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.01 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.04 Other | | 0.2945 | | | 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: 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 = 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 : 1125687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125687 -1317.426 -1317.426 -3677.7448 422.09152 -97.717434 -11357.609 -1317.426 0 1125700 -1317.4886 -1317.4886 -573.37037 -376.50678 -509.37274 -834.2316 -1317.4886 0 1125800 -1317.5042 -1317.5042 261.78539 -212.74078 651.02721 347.06975 -1317.5042 0 1125900 -1317.505 -1317.505 -40.40564 -17.703275 -37.412408 -66.101238 -1317.505 0 1126000 -1317.505 -1317.505 3.190022 2.0536665 6.2830787 1.2333209 -1317.505 0 1126100 -1317.505 -1317.505 -0.071858994 -0.12011558 -0.012258792 -0.083202607 -1317.505 0 1126200 -1317.505 -1317.505 -0.031010927 -0.036211873 -0.018949701 -0.037871206 -1317.505 0 1126300 -1317.505 -1317.505 -0.002085899 -0.0052421343 -0.00064592219 -0.00036964055 -1317.505 0 1126400 -1317.505 -1317.505 -0.0018743934 -0.0017149732 -0.00059864804 -0.003309559 -1317.505 0 1126500 -1317.505 -1317.505 1.7362607e-06 2.2085272e-06 1.2234302e-06 1.7768248e-06 -1317.505 0 1126600 -1317.505 -1317.505 2.6643313e-07 1.3869457e-07 2.2636145e-07 4.3424337e-07 -1317.505 0 1126640 -1317.505 -1317.505 3.5107358e-08 6.4198828e-08 -7.9410039e-08 1.2053328e-07 -1317.505 0 Loop time of 3.37352 on 1 procs for 953 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.42600463 -1317.50497838 -1317.50497838 Force two-norm initial, final = 12.002 1.97888e-10 Force max component initial, final = 11.5357 1.22426e-10 Final line search alpha, max atom move = 1 1.22426e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4474 | 2.4474 | 2.4474 | 0.0 | 72.55 Neigh | 0.4006 | 0.4006 | 0.4006 | 0.0 | 11.87 Comm | 0.16575 | 0.16575 | 0.16575 | 0.0 | 4.91 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Modify | 0.0014918 | 0.0014918 | 0.0014918 | 0.0 | 0.04 Other | | 0.358 | | | 10.61 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 = 195 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 : 1126640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126640 -1318.2921 -1318.2921 -4069.7966 296.60637 -57.096472 -12448.9 -1318.2921 0 1126700 -1318.3848 -1318.3848 -446.92039 -666.06664 -56.959918 -617.73459 -1318.3848 0 1126800 -1318.3884 -1318.3884 80.801705 53.020692 82.294907 107.08952 -1318.3884 0 1126900 -1318.3887 -1318.3887 1.3176639 -2.9033078 1.9771375 4.8791619 -1318.3887 0 1127000 -1318.3887 -1318.3887 -0.18650565 -0.020650849 0.062735571 -0.60160168 -1318.3887 0 1127100 -1318.3887 -1318.3887 -0.32950536 -0.67716967 0.8080802 -1.1194266 -1318.3887 0 1127200 -1318.3887 -1318.3887 -0.43690389 -0.74225544 -0.40456155 -0.16389468 -1318.3887 0 1127300 -1318.3887 -1318.3887 0.30696582 0.57397765 -0.037819082 0.38473889 -1318.3887 0 1127400 -1318.3887 -1318.3887 -0.0028439511 -0.0061821073 -0.0029288018 0.0005790558 -1318.3887 0 1127495 -1318.3887 -1318.3887 0.0022379684 0.0027815845 0.0061952554 -0.0022629348 -1318.3887 0 Loop time of 3.1071 on 1 procs for 855 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.29212799 -1318.38866513 -1318.38866513 Force two-norm initial, final = 13.1545 7.27875e-06 Force max component initial, final = 12.6376 6.286e-06 Final line search alpha, max atom move = 1 6.286e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2387 | 2.2387 | 2.2387 | 0.0 | 72.05 Neigh | 0.49167 | 0.49167 | 0.49167 | 0.0 | 15.82 Comm | 0.082098 | 0.082098 | 0.082098 | 0.0 | 2.64 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0012755 | 0.0012755 | 0.0012755 | 0.0 | 0.04 Other | | 0.2931 | | | 9.43 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: 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 = 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 : 1127495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127495 -1319.2445 -1319.2445 -4324.3102 25.877872 103.66397 -13102.472 -1319.2445 0 1127500 -1319.3147 -1319.3147 -5399.9506 -3291.8479 -3162.7305 -9745.2734 -1319.3147 0 1127600 -1319.3532 -1319.3532 26.493476 48.600547 3.5645153 27.315365 -1319.3532 0 1127700 -1319.3542 -1319.3542 0.14160058 35.278579 58.524639 -93.378415 -1319.3542 0 1127800 -1319.3543 -1319.3543 11.436405 0.55752304 16.699372 17.052319 -1319.3543 0 1127900 -1319.3543 -1319.3543 1.4338221 1.5369796 0.90242002 1.8620667 -1319.3543 0 1128000 -1319.3543 -1319.3543 -0.36517766 -0.1816065 -0.65580356 -0.25812292 -1319.3543 0 1128100 -1319.3543 -1319.3543 -0.38634549 -0.53480187 -0.37707167 -0.24716291 -1319.3543 0 1128200 -1319.3543 -1319.3543 -0.096003578 -0.092585859 -0.10015141 -0.09527347 -1319.3543 0 1128273 -1319.3543 -1319.3543 0.0021232476 0.0022082848 0.0033943771 0.00076708083 -1319.3543 0 Loop time of 3.0191 on 1 procs for 778 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.24454086 -1319.35427505 -1319.35427505 Force two-norm initial, final = 13.8533 6.39182e-06 Force max component initial, final = 13.2935 3.44209e-06 Final line search alpha, max atom move = 1 3.44209e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9506 | 1.9506 | 1.9506 | 0.0 | 64.61 Neigh | 0.61967 | 0.61967 | 0.61967 | 0.0 | 20.53 Comm | 0.18181 | 0.18181 | 0.18181 | 0.0 | 6.02 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.04 Other | | 0.2654 | | | 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: 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 = 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 : 1128273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128273 -1320.2404 -1320.2404 -4474.8781 -433.34594 208.48986 -13199.778 -1320.2404 0 1128300 -1320.3444 -1320.3444 36.588764 2197.236 -909.20251 -1178.2672 -1320.3444 0 1128400 -1320.3534 -1320.3534 98.195482 -70.590107 -131.88537 497.06192 -1320.3534 0 1128500 -1320.3537 -1320.3537 -6.6187002 28.449373 -14.395719 -33.909755 -1320.3537 0 1128600 -1320.3537 -1320.3537 -3.5273682 -1.4190074 -16.779652 7.6165553 -1320.3537 0 1128700 -1320.3538 -1320.3538 2.5733352 -0.35208016 10.210746 -2.1386602 -1320.3538 0 1128800 -1320.3538 -1320.3538 -1.5741781 -2.0690967 -1.3634895 -1.2899481 -1320.3538 0 1128900 -1320.3538 -1320.3538 0.074530053 0.70532378 0.033081577 -0.5148152 -1320.3538 0 1129000 -1320.3538 -1320.3538 0.31820817 0.153598 1.1915351 -0.39050857 -1320.3538 0 1129100 -1320.3538 -1320.3538 -0.017789825 -0.014279068 -0.020214239 -0.018876167 -1320.3538 0 Loop time of 3.11546 on 1 procs for 827 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.24038206 -1320.35375765 -1320.35375765 Force two-norm initial, final = 13.9726 3.33203e-05 Force max component initial, final = 13.3846 2.04865e-05 Final line search alpha, max atom move = 1 2.04865e-05 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1065 | 2.1065 | 2.1065 | 0.0 | 67.61 Neigh | 0.63894 | 0.63894 | 0.63894 | 0.0 | 20.51 Comm | 0.098851 | 0.098851 | 0.098851 | 0.0 | 3.17 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.013195 | 0.013195 | 0.013195 | 0.0 | 0.42 Other | | 0.2577 | | | 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: 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 = 262 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 : 1129100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129100 -1321.2064 -1321.2064 -4308.9934 -1016.7473 469.79113 -12380.024 -1321.2064 0 1129200 -1321.3064 -1321.3064 198.95843 501.90876 -88.477247 183.44377 -1321.3064 0 1129300 -1321.3069 -1321.3069 -23.3989 -24.860272 -15.668617 -29.667812 -1321.3069 0 1129400 -1321.3069 -1321.3069 -0.073136128 3.2079368 24.956272 -28.383617 -1321.3069 0 1129500 -1321.3069 -1321.3069 -0.25655956 -0.41062403 -0.036546566 -0.32250808 -1321.3069 0 1129600 -1321.3069 -1321.3069 -0.28431165 -1.3489273 0.49097039 0.005021994 -1321.3069 0 1129700 -1321.3069 -1321.3069 -0.085833065 0.0055033856 -0.12344658 -0.139556 -1321.3069 0 1129747 -1321.3069 -1321.3069 0.2426425 0.55766998 0.11133605 0.058921486 -1321.3069 0 Loop time of 2.43156 on 1 procs for 647 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.20640398 -1321.30692998 -1321.30692998 Force two-norm initial, final = 13.152 0.000589472 Force max component initial, final = 12.5462 0.000564806 Final line search alpha, max atom move = 1 0.000564806 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5739 | 1.5739 | 1.5739 | 0.0 | 64.73 Neigh | 0.49617 | 0.49617 | 0.49617 | 0.0 | 20.41 Comm | 0.15385 | 0.15385 | 0.15385 | 0.0 | 6.33 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.04 Other | | 0.2065 | | | 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: 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 = 200 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 : 1129747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129747 -1322.0314 -1322.0314 -3594.0076 -1581.3643 965.6632 -10166.322 -1322.0314 0 1129800 -1322.0974 -1322.0974 55.383492 -25.023976 -160.35878 351.53323 -1322.0974 0 1129900 -1322.0993 -1322.0993 -110.53292 96.420849 -304.30162 -123.718 -1322.0993 0 1130000 -1322.0993 -1322.0993 -4.7720023 5.0055986 -10.206057 -9.1155482 -1322.0993 0 1130100 -1322.0993 -1322.0993 8.6218057 26.314881 -4.4563742 4.00691 -1322.0993 0 1130200 -1322.0993 -1322.0993 0.080224858 -0.25308515 -0.039633799 0.53339352 -1322.0993 0 1130300 -1322.0993 -1322.0993 -0.19658087 -0.19604394 -0.39554267 0.0018440037 -1322.0993 0 1130400 -1322.0993 -1322.0993 0.067442562 -0.071706483 0.11336587 0.1606683 -1322.0993 0 1130500 -1322.0993 -1322.0993 -5.1871399e-05 0.013046581 -0.0084233512 -0.0047788435 -1322.0993 0 1130600 -1322.0993 -1322.0993 0.0036254917 0.0016650576 0.0064300908 0.0027813266 -1322.0993 0 1130700 -1322.0993 -1322.0993 4.9838128e-05 -9.4488579e-05 2.4467307e-05 0.00021953566 -1322.0993 0 1130800 -1322.0993 -1322.0993 1.1390804e-07 6.0711376e-07 3.2468544e-07 -5.9007509e-07 -1322.0993 0 1130900 -1322.0993 -1322.0993 3.8425176e-08 2.4379298e-08 5.5932935e-08 3.4963296e-08 -1322.0993 0 1131000 -1322.0993 -1322.0993 -1.5315088e-07 -9.5006084e-08 -3.296368e-07 -3.4809741e-08 -1322.0993 0 1131033 -1322.0993 -1322.0993 1.8130125e-08 1.3657468e-08 1.3266574e-08 2.7466335e-08 -1322.0993 0 Loop time of 4.49816 on 1 procs for 1286 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.03136732 -1322.09932587 -1322.09932587 Force two-norm initial, final = 10.9344 4.27666e-11 Force max component initial, final = 10.2974 2.78231e-11 Final line search alpha, max atom move = 1 2.78231e-11 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2848 | 3.2848 | 3.2848 | 0.0 | 73.03 Neigh | 0.4542 | 0.4542 | 0.4542 | 0.0 | 10.10 Comm | 0.23225 | 0.23225 | 0.23225 | 0.0 | 5.16 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.01 Modify | 0.012229 | 0.012229 | 0.012229 | 0.0 | 0.27 Other | | 0.5142 | | | 11.43 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: 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 = 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 : 1131033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131033 -1322.5814 -1322.5814 -2381.417 -2121.1837 1564.7601 -6587.8275 -1322.5814 0 1131100 -1322.609 -1322.609 -176.84829 158.47096 -379.82547 -309.19036 -1322.609 0 1131200 -1322.6097 -1322.6097 -4.7528935 -6.0831622 -6.5114055 -1.6641127 -1322.6097 0 1131300 -1322.6097 -1322.6097 36.350452 24.926494 31.040686 53.084176 -1322.6097 0 1131400 -1322.6097 -1322.6097 -0.26128662 -0.43159767 -0.40951031 0.057248108 -1322.6097 0 1131500 -1322.6097 -1322.6097 0.2429962 0.39125948 0.34828574 -0.01055662 -1322.6097 0 1131600 -1322.6097 -1322.6097 0.39145723 0.74300386 0.18500099 0.24636684 -1322.6097 0 1131700 -1322.6097 -1322.6097 0.047523722 0.074862698 0.046955719 0.02075275 -1322.6097 0 1131713 -1322.6097 -1322.6097 -0.10236954 -0.074176111 -0.079609219 -0.1533233 -1322.6097 0 Loop time of 2.43114 on 1 procs for 680 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.58142978 -1322.60967119 -1322.60967119 Force two-norm initial, final = 7.47822 0.000244562 Force max component initial, final = 6.67006 0.000155247 Final line search alpha, max atom move = 1 0.000155247 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7909 | 1.7909 | 1.7909 | 0.0 | 73.67 Neigh | 0.33138 | 0.33138 | 0.33138 | 0.0 | 13.63 Comm | 0.087651 | 0.087651 | 0.087651 | 0.0 | 3.61 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.024508 | 0.024508 | 0.024508 | 0.0 | 1.01 Other | | 0.1964 | | | 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: 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 = 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 : 1131713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131713 -1322.7664 -1322.7664 -795.94098 -2548.07 2212.9462 -2052.6991 -1322.7664 0 1131800 -1322.7694 -1322.7694 22.018559 56.769303 14.807438 -5.521063 -1322.7694 0 1131900 -1322.7694 -1322.7694 -2.0631256 -3.7305171 -0.87992184 -1.5789378 -1322.7694 0 1132000 -1322.7694 -1322.7694 -0.33825265 -0.031569809 -0.36994169 -0.61324645 -1322.7694 0 1132100 -1322.7694 -1322.7694 -0.0049823461 -0.0074795698 0.026933494 -0.034400963 -1322.7694 0 1132200 -1322.7694 -1322.7694 -0.00040695955 -0.027297165 0.00095914912 0.025117137 -1322.7694 0 1132300 -1322.7694 -1322.7694 -2.5056979e-05 0.0001730403 2.4699658e-05 -0.00027291089 -1322.7694 0 1132400 -1322.7694 -1322.7694 -1.1733738e-06 -1.5750475e-07 -7.7668646e-06 4.404248e-06 -1322.7694 0 1132500 -1322.7694 -1322.7694 1.1450369e-07 -3.06862e-07 4.6111434e-07 1.8925873e-07 -1322.7694 0 1132502 -1322.7694 -1322.7694 6.6988037e-08 1.4588956e-07 6.6578767e-10 5.440876e-08 -1322.7694 0 Loop time of 2.67931 on 1 procs for 789 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.76639297 -1322.76942039 -1322.76942039 Force two-norm initial, final = 4.05142 2.43975e-10 Force max component initial, final = 2.57921 1.47684e-10 Final line search alpha, max atom move = 1 1.47684e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.132 | 2.132 | 2.132 | 0.0 | 79.57 Neigh | 0.24034 | 0.24034 | 0.24034 | 0.0 | 8.97 Comm | 0.083048 | 0.083048 | 0.083048 | 0.0 | 3.10 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.04 Other | | 0.2224 | | | 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: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132502 -1322.598 -1322.598 767.51796 -2700.9207 2666.9153 2336.5593 -1322.598 0 1132600 -1322.6019 -1322.6019 -15.222958 -66.153205 15.730499 4.7538314 -1322.6019 0 1132700 -1322.6019 -1322.6019 -0.84249437 -17.450063 8.1179604 6.8046194 -1322.6019 0 1132800 -1322.6019 -1322.6019 0.18273969 -0.13062586 1.258626 -0.57978103 -1322.6019 0 1132900 -1322.6019 -1322.6019 0.27539156 0.70333239 -1.975468 2.0983103 -1322.6019 0 1133000 -1322.6019 -1322.6019 -0.11214471 -0.68258303 0.10348006 0.24266883 -1322.6019 0 1133065 -1322.6019 -1322.6019 0.068700642 0.15543794 -0.008497945 0.059161935 -1322.6019 0 Loop time of 2.10709 on 1 procs for 563 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 = -1322.59796191 -1322.60190766 -1322.60190766 Force two-norm initial, final = 4.57559 0.00025722 Force max component initial, final = 2.7337 0.000157371 Final line search alpha, max atom move = 1 0.000157371 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4864 | 1.4864 | 1.4864 | 0.0 | 70.54 Neigh | 0.25852 | 0.25852 | 0.25852 | 0.0 | 12.27 Comm | 0.12043 | 0.12043 | 0.12043 | 0.0 | 5.72 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.04 Other | | 0.2406 | | | 11.42 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: 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 = 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 : 1133065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133065 -1322.1827 -1322.1827 2011.5901 -2560.3754 2836.3799 5758.7657 -1322.1827 0 1133100 -1322.2007 -1322.2007 -106.06029 -130.94089 -121.52316 -65.716804 -1322.2007 0 1133200 -1322.2021 -1322.2021 0.78119436 -17.586042 19.901047 0.028577471 -1322.2021 0 1133300 -1322.2021 -1322.2021 2.698006 -5.6442362 3.1505444 10.58771 -1322.2021 0 1133400 -1322.2021 -1322.2021 -11.72601 -9.5531993 -2.0334744 -23.591357 -1322.2021 0 1133500 -1322.2021 -1322.2021 -0.19256512 -0.32266962 -0.7008005 0.44577475 -1322.2021 0 1133600 -1322.2021 -1322.2021 -0.44198755 -0.44751754 -0.12932874 -0.74911635 -1322.2021 0 1133700 -1322.2021 -1322.2021 -0.18697927 0.032285106 -0.082668795 -0.51055412 -1322.2021 0 1133780 -1322.2021 -1322.2021 -0.0029583324 -0.058166051 0.10764724 -0.058356183 -1322.2021 0 Loop time of 2.66447 on 1 procs for 715 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.18273963 -1322.2021224 -1322.2021224 Force two-norm initial, final = 7.23013 0.000143023 Force max component initial, final = 5.8291 0.000108966 Final line search alpha, max atom move = 1 0.000108966 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8568 | 1.8568 | 1.8568 | 0.0 | 69.69 Neigh | 0.39094 | 0.39094 | 0.39094 | 0.0 | 14.67 Comm | 0.14627 | 0.14627 | 0.14627 | 0.0 | 5.49 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.04 Other | | 0.269 | | | 10.10 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: 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 = 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 : 1133780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133780 -1321.6549 -1321.6549 2703.5304 -2265.8552 2724.5328 7651.9137 -1321.6549 0 1133800 -1321.6831 -1321.6831 80.670975 -140.3112 537.40481 -155.08069 -1321.6831 0 1133900 -1321.6869 -1321.6869 16.877832 97.130919 -7.190895 -39.306529 -1321.6869 0 1134000 -1321.6869 -1321.6869 -2.0643501 -1.9805783 -3.3851888 -0.82728322 -1321.6869 0 1134100 -1321.6869 -1321.6869 -1.0562161 -1.3794834 -0.54870375 -1.2404611 -1321.6869 0 1134200 -1321.6869 -1321.6869 -2.3703779 -2.7209756 -5.1148092 0.72465114 -1321.6869 0 1134300 -1321.6869 -1321.6869 0.76202154 0.4957401 1.4725166 0.31780788 -1321.6869 0 1134400 -1321.6869 -1321.6869 -0.088624788 -0.072280055 -0.26541795 0.071823638 -1321.6869 0 1134500 -1321.6869 -1321.6869 0.025657496 0.063694384 0.17416853 -0.16089042 -1321.6869 0 1134600 -1321.6869 -1321.6869 -0.00016327188 2.4303349e-05 -0.00066536111 0.00015124213 -1321.6869 0 1134700 -1321.6869 -1321.6869 -1.2014169e-05 -1.5561128e-05 -1.1217368e-05 -9.2640109e-06 -1321.6869 0 1134786 -1321.6869 -1321.6869 8.7981045e-07 2.1139139e-06 3.0921752e-07 2.1629995e-07 -1321.6869 0 Loop time of 3.51497 on 1 procs for 1006 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.65487908 -1321.68693361 -1321.68693361 Force two-norm initial, final = 8.86357 2.18124e-09 Force max component initial, final = 7.74688 2.14111e-09 Final line search alpha, max atom move = 1 2.14111e-09 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4288 | 2.4288 | 2.4288 | 0.0 | 69.10 Neigh | 0.44467 | 0.44467 | 0.44467 | 0.0 | 12.65 Comm | 0.183 | 0.183 | 0.183 | 0.0 | 5.21 Output | 0.024363 | 0.024363 | 0.024363 | 0.0 | 0.69 Modify | 0.025823 | 0.025823 | 0.025823 | 0.0 | 0.73 Other | | 0.4083 | | | 11.62 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: 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 = 187 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 : 1134786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134786 -1321.1164 -1321.1164 2839.0622 -1937.5886 2459.8169 7994.9583 -1321.1164 0 1134800 -1321.1448 -1321.1448 -863.85808 -1279.9131 -2142.1074 830.44625 -1321.1448 0 1134900 -1321.1512 -1321.1512 -149.5931 -109.00658 -176.99212 -162.78059 -1321.1512 0 1135000 -1321.1512 -1321.1512 5.8230895 9.7611378 1.7647977 5.943333 -1321.1512 0 1135100 -1321.1512 -1321.1512 0.76267654 2.3163049 0.36285558 -0.39113087 -1321.1512 0 1135200 -1321.1512 -1321.1512 1.2496278 0.65551682 2.6508158 0.44255094 -1321.1512 0 1135300 -1321.1512 -1321.1512 0.74817684 -0.019375524 0.74024312 1.5236629 -1321.1512 0 1135400 -1321.1512 -1321.1512 0.33455282 0.88679565 0.46893582 -0.35207301 -1321.1512 0 1135500 -1321.1512 -1321.1512 -0.17701673 -0.14571102 -0.20226349 -0.18307569 -1321.1512 0 1135600 -1321.1512 -1321.1512 0.0099127291 0.011060626 0.043072326 -0.024394765 -1321.1512 0 1135700 -1321.1512 -1321.1512 -0.045184764 -0.06366135 -0.020353386 -0.051539556 -1321.1512 0 1135800 -1321.1512 -1321.1512 -0.011552662 -0.009028802 -0.012021884 -0.013607301 -1321.1512 0 1135900 -1321.1512 -1321.1512 1.2758664e-05 -2.8396515e-05 3.2210877e-06 6.3451419e-05 -1321.1512 0 1136000 -1321.1512 -1321.1512 -2.1982844e-07 -2.0226086e-07 -1.4931111e-07 -3.0791334e-07 -1321.1512 0 1136059 -1321.1512 -1321.1512 -8.9962738e-08 -3.0268477e-08 -2.1563229e-07 -2.3987449e-08 -1321.1512 0 Loop time of 4.32402 on 1 procs for 1273 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.11643176 -1321.15121663 -1321.15121663 Force two-norm initial, final = 9.04461 2.23527e-10 Force max component initial, final = 8.09633 2.18412e-10 Final line search alpha, max atom move = 1 2.18412e-10 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5309 | 3.5309 | 3.5309 | 0.0 | 81.66 Neigh | 0.30215 | 0.30215 | 0.30215 | 0.0 | 6.99 Comm | 0.14418 | 0.14418 | 0.14418 | 0.0 | 3.33 Output | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.01 Modify | 0.014823 | 0.014823 | 0.014823 | 0.0 | 0.34 Other | | 0.3314 | | | 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: 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 = 141 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 : 1136059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136059 -1320.6283 -1320.6283 2612.5244 -1606.154 2065.4363 7378.2908 -1320.6283 0 1136100 -1320.656 -1320.656 39.532394 81.139158 98.788452 -61.330428 -1320.656 0 1136200 -1320.6577 -1320.6577 63.751588 149.92844 -42.289199 83.615528 -1320.6577 0 1136300 -1320.6578 -1320.6578 31.402952 29.02506 42.856359 22.327436 -1320.6578 0 1136400 -1320.6578 -1320.6578 -0.19283815 0.65734747 1.7537589 -2.9896208 -1320.6578 0 1136500 -1320.6578 -1320.6578 0.064358476 -0.037025978 0.047618602 0.1824828 -1320.6578 0 1136583 -1320.6578 -1320.6578 -0.0082466027 -0.00062107304 -0.012007538 -0.012111197 -1320.6578 0 Loop time of 2.06501 on 1 procs for 524 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.62833546 -1320.6577891 -1320.6577891 Force two-norm initial, final = 8.25421 2.64816e-05 Force max component initial, final = 7.474 1.22678e-05 Final line search alpha, max atom move = 1 1.22678e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5152 | 1.5152 | 1.5152 | 0.0 | 73.38 Neigh | 0.33088 | 0.33088 | 0.33088 | 0.0 | 16.02 Comm | 0.067852 | 0.067852 | 0.067852 | 0.0 | 3.29 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.04 Other | | 0.15 | | | 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: 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 = 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 : 1136583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136583 -1320.2219 -1320.2219 2189.3214 -1272.6362 1623.9503 6216.6501 -1320.2219 0 1136600 -1320.2395 -1320.2395 -263.21503 -706.30722 512.78612 -596.124 -1320.2395 0 1136700 -1320.2428 -1320.2428 36.66189 63.384983 14.466097 32.134589 -1320.2428 0 1136800 -1320.2429 -1320.2429 -7.7595398 -10.622091 -11.79802 -0.85850799 -1320.2429 0 1136900 -1320.2429 -1320.2429 0.11558332 -0.31035736 0.51119085 0.14591647 -1320.2429 0 1137000 -1320.2429 -1320.2429 -0.5381901 0.85215789 0.47057298 -2.9373012 -1320.2429 0 1137100 -1320.2429 -1320.2429 0.14595631 0.19116584 0.094392954 0.15231013 -1320.2429 0 1137200 -1320.2429 -1320.2429 0.0090259288 0.099862125 0.018252826 -0.091037164 -1320.2429 0 1137300 -1320.2429 -1320.2429 -0.039991716 -0.048577945 -0.046994096 -0.024403107 -1320.2429 0 1137400 -1320.2429 -1320.2429 0.0004020401 0.0072766128 -0.010999208 0.0049287152 -1320.2429 0 1137490 -1320.2429 -1320.2429 -0.00038611717 -0.0011779726 0.00012071369 -0.00010109261 -1320.2429 0 Loop time of 3.20729 on 1 procs for 907 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.22193032 -1320.24285889 -1320.24285889 Force two-norm initial, final = 6.90767 1.21921e-06 Force max component initial, final = 6.29899 1.19393e-06 Final line search alpha, max atom move = 1 1.19393e-06 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4184 | 2.4184 | 2.4184 | 0.0 | 75.40 Neigh | 0.36182 | 0.36182 | 0.36182 | 0.0 | 11.28 Comm | 0.14044 | 0.14044 | 0.14044 | 0.0 | 4.38 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0014508 | 0.0014508 | 0.0014508 | 0.0 | 0.05 Other | | 0.2849 | | | 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: 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 = 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 : 1137490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137490 -1319.9151 -1319.9151 1704.5803 -855.66521 1213.0402 4756.3659 -1319.9151 0 1137500 -1319.9247 -1319.9247 1664.1635 2413.3723 1149.9673 1429.151 -1319.9247 0 1137600 -1319.9273 -1319.9273 -106.80479 -0.12970779 -219.98356 -100.30109 -1319.9273 0 1137700 -1319.9274 -1319.9274 0.44997516 3.2670204 -0.84088619 -1.0762087 -1319.9274 0 1137800 -1319.9274 -1319.9274 -3.965821 -4.8924863 -1.3852906 -5.6196861 -1319.9274 0 1137900 -1319.9274 -1319.9274 0.46834013 0.58723905 0.61537533 0.20240603 -1319.9274 0 1138000 -1319.9274 -1319.9274 -0.023570058 0.17837629 -0.13644082 -0.11264565 -1319.9274 0 1138100 -1319.9274 -1319.9274 -0.020742159 -0.015963839 -0.022160821 -0.024101816 -1319.9274 0 1138200 -1319.9274 -1319.9274 -0.0010573853 0.00039867121 -0.0025150868 -0.0010557404 -1319.9274 0 1138245 -1319.9274 -1319.9274 0.00050054823 0.00068350297 0.00033478275 0.00048335896 -1319.9274 0 Loop time of 2.70132 on 1 procs for 755 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.91511803 -1319.92735604 -1319.92735604 Force two-norm initial, final = 5.25409 9.41277e-07 Force max component initial, final = 4.82049 6.92873e-07 Final line search alpha, max atom move = 1 6.92873e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0334 | 2.0334 | 2.0334 | 0.0 | 75.27 Neigh | 0.27743 | 0.27743 | 0.27743 | 0.0 | 10.27 Comm | 0.12041 | 0.12041 | 0.12041 | 0.0 | 4.46 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.05 Other | | 0.2683 | | | 9.93 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: 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 = 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 : 1138245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138245 -1319.7151 -1319.7151 1053.406 -655.62299 739.75766 3076.0834 -1319.7151 0 1138300 -1319.7202 -1319.7202 -43.289486 -51.008867 -18.735671 -60.123918 -1319.7202 0 1138400 -1319.7203 -1319.7203 -12.941856 -31.027938 -12.4824 4.6847705 -1319.7203 0 1138500 -1319.7204 -1319.7204 -2.4163724 -1.1482233 -4.0934038 -2.00749 -1319.7204 0 1138600 -1319.7204 -1319.7204 -1.1959626 -1.6866444 -1.5309397 -0.37030373 -1319.7204 0 1138700 -1319.7204 -1319.7204 -1.1082681 -2.198635 -0.1454312 -0.98073816 -1319.7204 0 1138800 -1319.7204 -1319.7204 -0.25307241 -0.18682409 -0.45991762 -0.11247551 -1319.7204 0 1138844 -1319.7204 -1319.7204 -0.25544069 -0.16984129 -0.2372301 -0.35925069 -1319.7204 0 Loop time of 2.22798 on 1 procs for 599 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 = -1319.7151261 -1319.72035258 -1319.72035258 Force two-norm initial, final = 3.40776 0.000737302 Force max component initial, final = 3.11813 0.000364156 Final line search alpha, max atom move = 1 0.000364156 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6537 | 1.6537 | 1.6537 | 0.0 | 74.22 Neigh | 0.32526 | 0.32526 | 0.32526 | 0.0 | 14.60 Comm | 0.067646 | 0.067646 | 0.067646 | 0.0 | 3.04 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.012512 | 0.012512 | 0.012512 | 0.0 | 0.56 Other | | 0.1686 | | | 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: 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 = 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 : 1138844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138844 -1319.6257 -1319.6257 500.58368 -246.07672 337.02988 1410.7979 -1319.6257 0 1138900 -1319.6268 -1319.6268 21.957597 51.912 -9.3381433 23.298935 -1319.6268 0 1139000 -1319.6268 -1319.6268 4.0360059 22.956396 -13.102792 2.2544143 -1319.6268 0 1139100 -1319.6268 -1319.6268 0.93197291 1.6027083 0.47699689 0.71621355 -1319.6268 0 1139200 -1319.6268 -1319.6268 0.39507169 -0.12308982 -0.26798106 1.5762859 -1319.6268 0 1139300 -1319.6268 -1319.6268 0.39640346 0.21844005 0.46488654 0.50588379 -1319.6268 0 1139400 -1319.6268 -1319.6268 0.18628308 0.090050704 0.31125376 0.15754476 -1319.6268 0 1139500 -1319.6268 -1319.6268 -0.037596122 0.047637423 -0.036665417 -0.12376037 -1319.6268 0 1139600 -1319.6268 -1319.6268 -0.0063690004 0.043848631 -0.044454557 -0.018501075 -1319.6268 0 1139700 -1319.6268 -1319.6268 -0.00029098729 0.00040575888 0.00053385495 -0.0018125757 -1319.6268 0 1139800 -1319.6268 -1319.6268 -2.8120354e-06 -3.0570046e-06 -2.0799953e-06 -3.2991064e-06 -1319.6268 0 1139900 -1319.6268 -1319.6268 -2.8160235e-07 -2.4958661e-07 -2.6024225e-07 -3.3497818e-07 -1319.6268 0 1139965 -1319.6268 -1319.6268 4.8312877e-08 8.6709441e-07 -1.3748705e-06 6.5271472e-07 -1319.6268 0 Loop time of 3.79397 on 1 procs for 1121 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.62572557 -1319.62682946 -1319.62682946 Force two-norm initial, final = 1.55155 1.78371e-09 Force max component initial, final = 1.43025 1.3939e-09 Final line search alpha, max atom move = 1 1.3939e-09 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0435 | 3.0435 | 3.0435 | 0.0 | 80.22 Neigh | 0.17779 | 0.17779 | 0.17779 | 0.0 | 4.69 Comm | 0.19942 | 0.19942 | 0.19942 | 0.0 | 5.26 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.0018086 | 0.0018086 | 0.0018086 | 0.0 | 0.05 Other | | 0.3711 | | | 9.78 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: 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 = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139965 -1319.6471 -1319.6471 -99.209618 52.78387 -65.315053 -285.09767 -1319.6471 0 1140000 -1319.6471 -1319.6471 -2.7739746 -6.479374 -1.1145419 -0.72800782 -1319.6471 0 1140100 -1319.6471 -1319.6471 0.20261828 -0.64636417 1.6813794 -0.4271604 -1319.6471 0 1140200 -1319.6471 -1319.6471 0.015549318 -0.14936653 0.26031778 -0.064303295 -1319.6471 0 1140222 -1319.6471 -1319.6471 0.002774598 0.0065687495 0.0068497359 -0.0050946914 -1319.6471 0 Loop time of 0.888221 on 1 procs for 257 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.64707955 -1319.64712404 -1319.64712404 Force two-norm initial, final = 0.312907 2.27544e-05 Force max component initial, final = 0.289045 6.94449e-06 Final line search alpha, max atom move = 1 6.94449e-06 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66103 | 0.66103 | 0.66103 | 0.0 | 74.42 Neigh | 0.10405 | 0.10405 | 0.10405 | 0.0 | 11.71 Comm | 0.032333 | 0.032333 | 0.032333 | 0.0 | 3.64 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.05 Other | | 0.09022 | | | 10.16 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: 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 = 62 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140222 -1319.7798 -1319.7798 -674.00431 369.71907 -437.62363 -1954.1084 -1319.7798 0 1140300 -1319.7819 -1319.7819 19.267549 -0.45958394 44.302454 13.959778 -1319.7819 0 1140400 -1319.7819 -1319.7819 -4.8650949 -5.1900496 -2.0340672 -7.3711678 -1319.7819 0 1140500 -1319.7819 -1319.7819 -1.1460045 0.50743547 -2.9430442 -1.0024047 -1319.7819 0 1140600 -1319.7819 -1319.7819 -0.42832233 -0.69949249 -0.6470119 0.061537381 -1319.7819 0 1140700 -1319.7819 -1319.7819 -0.092193996 -0.23081613 -0.10001869 0.054252833 -1319.7819 0 1140800 -1319.7819 -1319.7819 -0.11480891 -0.10582337 -0.24537232 0.0067689581 -1319.7819 0 1140900 -1319.7819 -1319.7819 -0.017475811 -0.011147732 -0.0069823815 -0.034297319 -1319.7819 0 1141000 -1319.7819 -1319.7819 0.00080147489 0.00089360186 0.00064069472 0.00087012808 -1319.7819 0 1141100 -1319.7819 -1319.7819 2.1688208e-08 -3.8513293e-08 9.1578348e-08 1.199957e-08 -1319.7819 0 1141174 -1319.7819 -1319.7819 -2.5548109e-08 -2.8004881e-08 -4.8567625e-09 -4.3782683e-08 -1319.7819 0 Loop time of 3.27125 on 1 procs for 952 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 = -1319.77981969 -1319.78194989 -1319.78194989 Force two-norm initial, final = 2.14462 1.32892e-10 Force max component initial, final = 1.98114 4.43887e-11 Final line search alpha, max atom move = 1 4.43887e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5876 | 2.5876 | 2.5876 | 0.0 | 79.10 Neigh | 0.21883 | 0.21883 | 0.21883 | 0.0 | 6.69 Comm | 0.12818 | 0.12818 | 0.12818 | 0.0 | 3.92 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.01 Modify | 0.0016451 | 0.0016451 | 0.0016451 | 0.0 | 0.05 Other | | 0.3347 | | | 10.23 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: 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 = 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 : 1141174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141174 -1320.0224 -1320.0224 -1209.7162 698.08777 -852.46958 -3474.7668 -1320.0224 0 1141200 -1320.0288 -1320.0288 -344.54619 -492.55771 49.399895 -590.48076 -1320.0288 0 1141300 -1320.0294 -1320.0294 -65.244313 -67.025786 -10.156799 -118.55035 -1320.0294 0 1141400 -1320.0295 -1320.0295 -2.9083538 -13.402302 6.990105 -2.3128643 -1320.0295 0 1141500 -1320.0295 -1320.0295 0.87189986 2.702559 -1.5376856 1.4508262 -1320.0295 0 1141600 -1320.0295 -1320.0295 -0.011629118 0.038854242 -0.00035259186 -0.073389004 -1320.0295 0 1141700 -1320.0295 -1320.0295 0.030940331 0.060811271 -0.045495303 0.077505025 -1320.0295 0 1141800 -1320.0295 -1320.0295 -0.011696061 -0.017836589 0.00025389132 -0.017505486 -1320.0295 0 1141888 -1320.0295 -1320.0295 -0.00048625921 -0.0021297986 -0.00051399806 0.001185019 -1320.0295 0 Loop time of 2.4169 on 1 procs for 714 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.02243886 -1320.02948033 -1320.02948033 Force two-norm initial, final = 3.84231 2.72516e-06 Force max component initial, final = 3.52256 2.15872e-06 Final line search alpha, max atom move = 1 2.15872e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8418 | 1.8418 | 1.8418 | 0.0 | 76.20 Neigh | 0.22943 | 0.22943 | 0.22943 | 0.0 | 9.49 Comm | 0.071406 | 0.071406 | 0.071406 | 0.0 | 2.95 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.05 Other | | 0.2729 | | | 11.29 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: 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 = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141888 -1320.3687 -1320.3687 -1716.7224 952.5049 -1218.0821 -4884.5901 -1320.3687 0 1141900 -1320.3803 -1320.3803 -112.77046 -126.54302 12.187647 -223.956 -1320.3803 0 1142000 -1320.3829 -1320.3829 -9.1167129 -18.782261 -8.0496574 -0.51822008 -1320.3829 0 1142100 -1320.383 -1320.383 1.8058697 2.5464755 1.535624 1.3355096 -1320.383 0 1142200 -1320.383 -1320.383 -2.325503 0.311432 -3.1621427 -4.1257983 -1320.383 0 1142300 -1320.383 -1320.383 -0.03278257 -0.10055298 -0.013295463 0.015500738 -1320.383 0 1142400 -1320.383 -1320.383 -0.00098585039 -0.0054074381 -0.00010305217 0.0025529391 -1320.383 0 1142500 -1320.383 -1320.383 9.7310672e-05 4.1368284e-05 0.00017737837 7.318536e-05 -1320.383 0 1142591 -1320.383 -1320.383 6.1923734e-06 8.9022668e-06 2.9011403e-06 6.7737129e-06 -1320.383 0 Loop time of 2.76996 on 1 procs for 703 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.36874997 -1320.38296628 -1320.38296628 Force two-norm initial, final = 5.40175 1.2603e-08 Force max component initial, final = 4.95108 9.0212e-09 Final line search alpha, max atom move = 1 9.0212e-09 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2135 | 2.2135 | 2.2135 | 0.0 | 79.91 Neigh | 0.23684 | 0.23684 | 0.23684 | 0.0 | 8.55 Comm | 0.085694 | 0.085694 | 0.085694 | 0.0 | 3.09 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 0.05 Other | | 0.2323 | | | 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: 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 = 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 : 1142591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142591 -1320.8071 -1320.8071 -2134.3471 1251.2017 -1589.0819 -6065.1612 -1320.8071 0 1142600 -1320.8238 -1320.8238 -2670.6611 537.38491 -4454.227 -4095.1413 -1320.8238 0 1142700 -1320.8293 -1320.8293 10.766049 41.078302 17.782307 -26.562462 -1320.8293 0 1142800 -1320.8295 -1320.8295 42.058992 35.401959 49.942797 40.832221 -1320.8295 0 1142900 -1320.8295 -1320.8295 -0.67430429 -0.75839421 -0.081341959 -1.1831767 -1320.8295 0 1143000 -1320.8295 -1320.8295 -0.16915823 -0.23310358 -0.19229556 -0.082075551 -1320.8295 0 1143100 -1320.8295 -1320.8295 0.18237797 -0.37739438 0.59102265 0.33350563 -1320.8295 0 1143163 -1320.8295 -1320.8295 -0.05130799 -0.0020023765 0.04298606 -0.19490765 -1320.8295 0 Loop time of 2.48155 on 1 procs for 572 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.80708433 -1320.82954779 -1320.82954779 Force two-norm initial, final = 6.74006 0.000229709 Force max component initial, final = 6.1465 0.000197528 Final line search alpha, max atom move = 1 0.000197528 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7086 | 1.7086 | 1.7086 | 0.0 | 68.85 Neigh | 0.37208 | 0.37208 | 0.37208 | 0.0 | 14.99 Comm | 0.17563 | 0.17563 | 0.17563 | 0.0 | 7.08 Output | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.05 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.04 Other | | 0.2231 | | | 8.99 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: 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 = 182 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 : 1143163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143163 -1321.3158 -1321.3158 -2435.9518 1527.1174 -1950.5065 -6884.4663 -1321.3158 0 1143200 -1321.3434 -1321.3434 -332.49552 29.616723 -243.67197 -783.43133 -1321.3434 0 1143300 -1321.3453 -1321.3453 -162.98083 -437.337 -25.810803 -25.794693 -1321.3453 0 1143400 -1321.3454 -1321.3454 -0.36775756 -3.5715686 28.78524 -26.316945 -1321.3454 0 1143500 -1321.3454 -1321.3454 1.9968956 11.605246 -0.53186579 -5.082694 -1321.3454 0 1143600 -1321.3454 -1321.3454 -1.1715359 2.9621268 -7.3417093 0.86497484 -1321.3454 0 1143700 -1321.3454 -1321.3454 -0.38546762 -0.29568471 -0.55923324 -0.30148491 -1321.3454 0 1143800 -1321.3454 -1321.3454 -0.38033636 -0.81633548 -0.19605555 -0.12861806 -1321.3454 0 1143900 -1321.3454 -1321.3454 0.46672247 0.86391726 0.31124424 0.22500592 -1321.3454 0 1143919 -1321.3454 -1321.3454 0.06340149 -0.084766767 0.43005986 -0.15508862 -1321.3454 0 Loop time of 3.08695 on 1 procs for 756 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.31584682 -1321.34543695 -1321.34543695 Force two-norm initial, final = 7.71078 0.000474963 Force max component initial, final = 6.97505 0.000435624 Final line search alpha, max atom move = 1 0.000435624 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0814 | 2.0814 | 2.0814 | 0.0 | 67.43 Neigh | 0.53487 | 0.53487 | 0.53487 | 0.0 | 17.33 Comm | 0.13833 | 0.13833 | 0.13833 | 0.0 | 4.48 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.01 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.04 Other | | 0.3306 | | | 10.71 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: 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 = 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 : 1143919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143919 -1321.8537 -1321.8537 -2507.1557 1858.5418 -2264.742 -7115.2668 -1321.8537 0 1144000 -1321.8851 -1321.8851 208.62705 86.96215 386.15692 152.76208 -1321.8851 0 1144100 -1321.8857 -1321.8857 -7.1455248 -32.518747 -32.437391 43.519564 -1321.8857 0 1144200 -1321.8857 -1321.8857 -2.7827291 -0.76878568 -1.6787568 -5.9006447 -1321.8857 0 1144300 -1321.8857 -1321.8857 -0.015255226 -0.14620396 0.11827028 -0.017832001 -1321.8857 0 1144400 -1321.8857 -1321.8857 0.031720331 0.019539383 -0.087455052 0.16307666 -1321.8857 0 1144500 -1321.8857 -1321.8857 0.21657509 0.58022531 0.2678798 -0.19837983 -1321.8857 0 1144597 -1321.8857 -1321.8857 -0.025395226 -0.017271859 -0.13379498 0.074881165 -1321.8857 0 Loop time of 1.95409 on 1 procs for 678 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.85365041 -1321.88572662 -1321.88572662 Force two-norm initial, final = 8.10152 0.000186173 Force max component initial, final = 7.20686 0.000135492 Final line search alpha, max atom move = 1 0.000135492 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2691 | 1.2691 | 1.2691 | 0.0 | 64.94 Neigh | 0.36328 | 0.36328 | 0.36328 | 0.0 | 18.59 Comm | 0.08389 | 0.08389 | 0.08389 | 0.0 | 4.29 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.05 Other | | 0.2365 | | | 12.10 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: 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 = 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 : 1144597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144597 -1322.3495 -1322.3495 -2302.5433 2138.9012 -2507.4755 -6539.0557 -1322.3495 0 1144600 -1322.353 -1322.353 777.09487 -4319.5901 3389.9074 3260.9673 -1322.353 0 1144700 -1322.3762 -1322.3762 -54.409707 -61.960853 -62.157956 -39.110314 -1322.3762 0 1144800 -1322.3764 -1322.3764 -10.425041 -9.5895039 -25.966248 4.2806281 -1322.3764 0 1144900 -1322.3764 -1322.3764 0.5616499 -9.9712465 -2.4528041 14.109 -1322.3764 0 1145000 -1322.3764 -1322.3764 -1.0156556 -2.7679286 -0.084699389 -0.19433895 -1322.3764 0 1145100 -1322.3764 -1322.3764 0.32248263 -0.32246769 2.1016084 -0.81169276 -1322.3764 0 1145200 -1322.3764 -1322.3764 0.085488991 -0.76714574 0.5977783 0.42583441 -1322.3764 0 1145300 -1322.3764 -1322.3764 -0.28386091 -0.32276469 -0.10871764 -0.42010042 -1322.3764 0 1145400 -1322.3764 -1322.3764 -0.033632855 -0.042880943 0.13244671 -0.19046433 -1322.3764 0 1145500 -1322.3764 -1322.3764 0.00031376798 0.00033254023 5.7005081e-05 0.00055175864 -1322.3764 0 1145600 -1322.3764 -1322.3764 -5.0022027e-05 -3.5303749e-05 -0.00017268565 5.7923316e-05 -1322.3764 0 1145700 -1322.3764 -1322.3764 -2.3916871e-07 -3.4279e-07 -6.3276771e-07 2.5805158e-07 -1322.3764 0 1145716 -1322.3764 -1322.3764 -4.3423545e-08 -1.651083e-07 -5.311552e-08 8.7953188e-08 -1322.3764 0 Loop time of 3.72684 on 1 procs for 1119 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.34954415 -1322.37644224 -1322.37644224 Force two-norm initial, final = 7.68502 4.87403e-10 Force max component initial, final = 6.62138 1.67112e-10 Final line search alpha, max atom move = 1 1.67112e-10 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7722 | 2.7722 | 2.7722 | 0.0 | 74.39 Neigh | 0.31761 | 0.31761 | 0.31761 | 0.0 | 8.52 Comm | 0.18446 | 0.18446 | 0.18446 | 0.0 | 4.95 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.01 Modify | 0.0022113 | 0.0022113 | 0.0022113 | 0.0 | 0.06 Other | | 0.45 | | | 12.07 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: 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 = 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 : 1145716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145716 -1322.6999 -1322.6999 -1549.6803 2423.2916 -2596.3049 -4476.0274 -1322.6999 0 1145800 -1322.7129 -1322.7129 -131.95658 -195.28706 -129.3366 -71.246094 -1322.7129 0 1145900 -1322.7131 -1322.7131 6.7819734 2.2200496 12.235622 5.8902485 -1322.7131 0 1146000 -1322.7131 -1322.7131 -2.5256473 -0.7760831 -5.3878309 -1.413028 -1322.7131 0 1146100 -1322.7131 -1322.7131 0.16573182 -0.54020981 1.2205144 -0.18310918 -1322.7131 0 1146200 -1322.7131 -1322.7131 -0.030761553 -0.11050974 0.042065343 -0.023840266 -1322.7131 0 1146300 -1322.7131 -1322.7131 0.013143906 0.020977224 0.032736785 -0.014282292 -1322.7131 0 1146400 -1322.7131 -1322.7131 0.0010614379 0.00056142128 0.0015672967 0.0010555957 -1322.7131 0 1146500 -1322.7131 -1322.7131 1.7267119e-06 1.2006977e-06 1.6424358e-06 2.3370023e-06 -1322.7131 0 1146503 -1322.7131 -1322.7131 2.0993658e-06 2.0351224e-06 1.7736737e-06 2.4893013e-06 -1322.7131 0 Loop time of 2.53871 on 1 procs for 787 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.69989131 -1322.71306779 -1322.71306779 Force two-norm initial, final = 5.95474 3.7249e-09 Force max component initial, final = 4.53125 2.52015e-09 Final line search alpha, max atom move = 1 2.52015e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8791 | 1.8791 | 1.8791 | 0.0 | 74.02 Neigh | 0.29622 | 0.29622 | 0.29622 | 0.0 | 11.67 Comm | 0.13392 | 0.13392 | 0.13392 | 0.0 | 5.27 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.01 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.05 Other | | 0.2278 | | | 8.97 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: 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 = 192 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 : 1146503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146503 -1322.7786 -1322.7786 -243.34795 2612.2357 -2468.4626 -873.81703 -1322.7786 0 1146600 -1322.7796 -1322.7796 -2.6932449 -7.4055521 17.576376 -18.250558 -1322.7796 0 1146700 -1322.7796 -1322.7796 0.76984051 0.52954009 6.9785514 -5.19857 -1322.7796 0 1146800 -1322.7796 -1322.7796 1.6688447 4.0411173 -0.83966968 1.8050864 -1322.7796 0 1146900 -1322.7796 -1322.7796 0.44656169 0.37168929 0.92799444 0.04000133 -1322.7796 0 1147000 -1322.7796 -1322.7796 0.056729839 0.058280294 0.077523452 0.03438577 -1322.7796 0 1147087 -1322.7796 -1322.7796 -0.0069231725 0.0078326245 -0.031186243 0.0025841013 -1322.7796 0 Loop time of 1.05642 on 1 procs for 584 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.77855988 -1322.77962647 -1322.77962647 Force two-norm initial, final = 3.75644 4.02048e-05 Force max component initial, final = 2.64403 3.15709e-05 Final line search alpha, max atom move = 1 3.15709e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76357 | 0.76357 | 0.76357 | 0.0 | 72.28 Neigh | 0.14678 | 0.14678 | 0.14678 | 0.0 | 13.89 Comm | 0.040461 | 0.040461 | 0.040461 | 0.0 | 3.83 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.08 Other | | 0.1046 | | | 9.90 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: 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 = 88 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 : 1147087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147087 -1322.4896 -1322.4896 1431.0281 2570.9787 -2111.3976 3833.5033 -1322.4896 0 1147100 -1322.4968 -1322.4968 128.78515 142.85786 152.02016 91.477441 -1322.4968 0 1147200 -1322.4985 -1322.4985 31.139245 -4.4512569 72.44599 25.423001 -1322.4985 0 1147300 -1322.4985 -1322.4985 0.77141228 1.100078 1.41935 -0.2051911 -1322.4985 0 1147400 -1322.4985 -1322.4985 -0.64926358 -1.2649021 -0.85976105 0.17687244 -1322.4985 0 1147500 -1322.4985 -1322.4985 0.12487076 0.16077427 0.013717138 0.20012086 -1322.4985 0 1147600 -1322.4985 -1322.4985 0.30025105 0.34683834 0.43133327 0.12258152 -1322.4985 0 1147683 -1322.4985 -1322.4985 -0.084570185 -0.10017262 -0.0079405763 -0.14559736 -1322.4985 0 Loop time of 1.92178 on 1 procs for 596 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.48963031 -1322.49853848 -1322.49853848 Force two-norm initial, final = 5.27993 0.000227005 Force max component initial, final = 3.88007 0.000147361 Final line search alpha, max atom move = 1 0.000147361 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5171 | 1.5171 | 1.5171 | 0.0 | 78.94 Neigh | 0.15624 | 0.15624 | 0.15624 | 0.0 | 8.13 Comm | 0.061077 | 0.061077 | 0.061077 | 0.0 | 3.18 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.05 Other | | 0.1862 | | | 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: 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 = 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 : 1147683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147683 -1321.8343 -1321.8343 3234.0257 2261.4214 -1563.7901 9004.4457 -1321.8343 0 1147700 -1321.8734 -1321.8734 -846.59813 1467.6622 -2720.154 -1287.3026 -1321.8734 0 1147800 -1321.8791 -1321.8791 1.000483 41.397403 41.231347 -79.627301 -1321.8791 0 1147900 -1321.8792 -1321.8792 2.0056127 -11.316226 4.0957006 13.237364 -1321.8792 0 1148000 -1321.8792 -1321.8792 -0.65991798 8.0703784 -7.6947222 -2.3554101 -1321.8792 0 1148100 -1321.8792 -1321.8792 -2.8223903 -3.4380618 -1.9988287 -3.0302803 -1321.8792 0 1148188 -1321.8792 -1321.8792 0.012548767 0.020041171 0.019994389 -0.0023892591 -1321.8792 0 Loop time of 1.9254 on 1 procs for 505 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 = -1321.83431719 -1321.87919156 -1321.87919156 Force two-norm initial, final = 9.94754 0.000100951 Force max component initial, final = 9.11509 2.02933e-05 Final line search alpha, max atom move = 1 2.02933e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3112 | 1.3112 | 1.3112 | 0.0 | 68.10 Neigh | 0.36577 | 0.36577 | 0.36577 | 0.0 | 19.00 Comm | 0.076689 | 0.076689 | 0.076689 | 0.0 | 3.98 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.04 Other | | 0.1708 | | | 8.87 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: 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 = 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 : 1148188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148188 -1320.9237 -1320.9237 4698.9913 1758.7483 -969.02197 13307.248 -1320.9237 0 1148200 -1320.9979 -1320.9979 -148.87124 388.00766 -760.91704 -73.704344 -1320.9979 0 1148300 -1321.0148 -1321.0148 18.464169 48.665724 64.469871 -57.743089 -1321.0148 0 1148400 -1321.0156 -1321.0156 -39.260997 -29.637521 -68.242306 -19.903164 -1321.0156 0 1148500 -1321.0156 -1321.0156 0.043316651 -1.7006137 -0.76825812 2.5988217 -1321.0156 0 1148600 -1321.0156 -1321.0156 0.22176439 -0.51224808 -0.92061114 2.0981524 -1321.0156 0 1148700 -1321.0156 -1321.0156 0.041361028 0.7830331 0.67467605 -1.3336261 -1321.0156 0 1148800 -1321.0156 -1321.0156 -0.46920433 -0.5605646 -0.49075358 -0.3562948 -1321.0156 0 1148900 -1321.0156 -1321.0156 0.16054779 0.47101411 -0.054211273 0.064840523 -1321.0156 0 1148941 -1321.0156 -1321.0156 0.0013076092 -0.0079268138 -0.0022323996 0.014082041 -1321.0156 0 Loop time of 2.53412 on 1 procs for 753 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.92365614 -1321.01563304 -1321.01563304 Force two-norm initial, final = 14.2481 3.09326e-05 Force max component initial, final = 13.4749 1.42581e-05 Final line search alpha, max atom move = 1 1.42581e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7144 | 1.7144 | 1.7144 | 0.0 | 67.65 Neigh | 0.50448 | 0.50448 | 0.50448 | 0.0 | 19.91 Comm | 0.13894 | 0.13894 | 0.13894 | 0.0 | 5.48 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.04 Other | | 0.175 | | | 6.90 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: 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 = 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 : 1148941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148941 -1319.9081 -1319.9081 5435.2194 1013.4346 -509.42347 15801.647 -1319.9081 0 1149000 -1320.0301 -1320.0301 -1709.8314 -2541.9599 -1172.7708 -1414.7635 -1320.0301 0 1149100 -1320.0321 -1320.0321 1.0680218 -6.4981166 41.291808 -31.589626 -1320.0321 0 1149200 -1320.0323 -1320.0323 -14.363251 -25.429324 -26.394966 8.7345367 -1320.0323 0 1149300 -1320.0323 -1320.0323 -12.882786 -28.658556 -3.9967022 -5.9930988 -1320.0323 0 1149400 -1320.0323 -1320.0323 -0.79553966 -1.391038 -1.4655736 0.46999263 -1320.0323 0 1149500 -1320.0323 -1320.0323 1.479279 0.70625913 1.8284759 1.9031021 -1320.0323 0 1149600 -1320.0323 -1320.0323 -0.29511754 -0.34839365 0.15254739 -0.68950636 -1320.0323 0 1149700 -1320.0323 -1320.0323 0.43349331 0.63864743 0.43867056 0.22316195 -1320.0323 0 1149800 -1320.0323 -1320.0323 0.0016232969 0.0035480497 0.0014798111 -0.00015796994 -1320.0323 0 1149900 -1320.0323 -1320.0323 2.2255873e-05 9.5794538e-06 0.00015935418 -0.00010216602 -1320.0323 0 1150000 -1320.0323 -1320.0323 -5.1063207e-08 8.2669778e-07 9.2764942e-08 -1.0726523e-06 -1320.0323 0 1150100 -1320.0323 -1320.0323 -6.8313665e-08 -7.0492341e-08 -1.4323999e-07 8.7913405e-09 -1320.0323 0 1150114 -1320.0323 -1320.0323 1.6368739e-07 1.9053041e-07 1.9830155e-07 1.0223021e-07 -1320.0323 0 Loop time of 3.20587 on 1 procs for 1173 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 = -1319.90811848 -1320.0323123 -1320.0323123 Force two-norm initial, final = 16.777 3.02845e-10 Force max component initial, final = 16.0081 2.00997e-10 Final line search alpha, max atom move = 1 2.00997e-10 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3519 | 2.3519 | 2.3519 | 0.0 | 73.36 Neigh | 0.42504 | 0.42504 | 0.42504 | 0.0 | 13.26 Comm | 0.13506 | 0.13506 | 0.13506 | 0.0 | 4.21 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.01 Modify | 0.0018251 | 0.0018251 | 0.0018251 | 0.0 | 0.06 Other | | 0.2916 | | | 9.10 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: 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 = 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 : 1150114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150114 -1318.9004 -1318.9004 5601.6998 351.84137 -183.32852 16636.586 -1318.9004 0 1150200 -1319.0325 -1319.0325 -548.90849 -1651.9268 -337.30797 342.50932 -1319.0325 0 1150300 -1319.0338 -1319.0338 83.084065 114.37845 -16.483874 151.35762 -1319.0338 0 1150400 -1319.0338 -1319.0338 3.0125217 4.3542295 1.4744682 3.2088675 -1319.0338 0 1150500 -1319.0338 -1319.0338 4.6795989 -2.6180455 13.746518 2.9103242 -1319.0338 0 1150600 -1319.0338 -1319.0338 1.4520572 3.0186536 -0.82879472 2.1663128 -1319.0338 0 1150700 -1319.0338 -1319.0338 0.46597808 -0.13116049 0.8425455 0.68654923 -1319.0338 0 1150800 -1319.0338 -1319.0338 0.042617088 0.038814055 -0.067401865 0.15643907 -1319.0338 0 1150880 -1319.0338 -1319.0338 0.0074710399 0.0011334366 0.016974559 0.0043051239 -1319.0338 0 Loop time of 2.84212 on 1 procs for 766 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.90040639 -1319.03379319 -1319.03379319 Force two-norm initial, final = 17.6124 4.22755e-05 Force max component initial, final = 16.863 1.72147e-05 Final line search alpha, max atom move = 1 1.72147e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9362 | 1.9362 | 1.9362 | 0.0 | 68.12 Neigh | 0.48168 | 0.48168 | 0.48168 | 0.0 | 16.95 Comm | 0.17531 | 0.17531 | 0.17531 | 0.0 | 6.17 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.04 Other | | 0.2476 | | | 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: 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 = 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 : 1150880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150880 -1317.9659 -1317.9659 5331.1962 -135.49888 -45.63553 16174.723 -1317.9659 0 1150900 -1318.0758 -1318.0758 -674.16947 -353.64455 -2135.394 466.53013 -1318.0758 0 1151000 -1318.089 -1318.089 37.044069 -5.4966914 65.942562 50.686337 -1318.089 0 1151100 -1318.0899 -1318.0899 -0.33519745 2.7353082 3.6535319 -7.3944324 -1318.0899 0 1151200 -1318.09 -1318.09 1.1689451 1.2229633 1.1418264 1.1420454 -1318.09 0 1151300 -1318.09 -1318.09 0.020651536 0.025434707 0.0070500715 0.029469828 -1318.09 0 1151400 -1318.09 -1318.09 0.21043259 0.29234981 0.23943383 0.099514143 -1318.09 0 1151419 -1318.09 -1318.09 -0.048441826 -0.030572951 -0.050558531 -0.064193995 -1318.09 0 Loop time of 1.2101 on 1 procs for 539 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.96585604 -1318.0899633 -1318.0899633 Force two-norm initial, final = 17.1077 0.000109982 Force max component initial, final = 16.4043 6.51019e-05 Final line search alpha, max atom move = 1 6.51019e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76973 | 0.76973 | 0.76973 | 0.0 | 63.61 Neigh | 0.23067 | 0.23067 | 0.23067 | 0.0 | 19.06 Comm | 0.060299 | 0.060299 | 0.060299 | 0.0 | 4.98 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.06 Other | | 0.1485 | | | 12.27 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: 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 = 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 : 1151419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151419 -1317.1323 -1317.1323 4871.5831 -442.35585 115.12656 14941.978 -1317.1323 0 1151500 -1317.2366 -1317.2366 143.45173 41.130938 480.5998 -91.375547 -1317.2366 0 1151600 -1317.2373 -1317.2373 60.704415 15.193193 110.87081 56.049242 -1317.2373 0 1151700 -1317.2374 -1317.2374 -2.3567594 -2.8483821 -2.350369 -1.8715271 -1317.2374 0 1151800 -1317.2374 -1317.2374 -5.9821873 -4.8105637 -8.306161 -4.8298373 -1317.2374 0 1151900 -1317.2374 -1317.2374 -1.6444392 1.6865334 0.27527124 -6.8951223 -1317.2374 0 1152000 -1317.2374 -1317.2374 0.95056786 0.12047663 1.381483 1.3497439 -1317.2374 0 1152100 -1317.2374 -1317.2374 -1.0913385 1.3298247 -1.8266641 -2.777176 -1317.2374 0 1152200 -1317.2374 -1317.2374 -0.027768141 -0.029772748 -0.020718012 -0.032813663 -1317.2374 0 1152300 -1317.2374 -1317.2374 -0.015440994 0.018942034 -0.059541186 -0.0057238299 -1317.2374 0 1152400 -1317.2374 -1317.2374 -0.00013824336 -0.00013756648 -0.00027365889 -3.504714e-06 -1317.2374 0 1152458 -1317.2374 -1317.2374 -3.7856445e-05 -9.6193688e-05 2.3827161e-05 -4.1202807e-05 -1317.2374 0 Loop time of 3.14415 on 1 procs for 1039 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.13228046 -1317.23736435 -1317.23736435 Force two-norm initial, final = 15.7987 1.51376e-07 Force max component initial, final = 15.1628 9.76775e-08 Final line search alpha, max atom move = 1 9.76775e-08 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3293 | 2.3293 | 2.3293 | 0.0 | 74.08 Neigh | 0.23147 | 0.23147 | 0.23147 | 0.0 | 7.36 Comm | 0.1873 | 0.1873 | 0.1873 | 0.0 | 5.96 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.01 Modify | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.05 Other | | 0.3941 | | | 12.54 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: 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 = 183 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 : 1152458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152458 -1317.4325 -1317.4325 -1011.0676 -231.73816 326.50756 -3127.9721 -1317.4325 0 1152500 -1317.4377 -1317.4377 54.862292 -33.097497 157.59218 40.092197 -1317.4377 0 1152600 -1317.438 -1317.438 11.086178 103.47348 6.9366952 -77.151643 -1317.438 0 1152700 -1317.438 -1317.438 0.97586924 1.889425 1.2997664 -0.26158362 -1317.438 0 1152800 -1317.438 -1317.438 -0.25304299 -2.2589687 -0.063166252 1.563006 -1317.438 0 1152850 -1317.438 -1317.438 -0.67124522 -0.77642452 -0.60465742 -0.63265373 -1317.438 0 Loop time of 1.07625 on 1 procs for 392 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.43254421 -1317.43799336 -1317.43799336 Force two-norm initial, final = 3.3293 0.00126909 Force max component initial, final = 3.17594 0.000788232 Final line search alpha, max atom move = 1 0.000788232 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59049 | 0.59049 | 0.59049 | 0.0 | 54.87 Neigh | 0.3819 | 0.3819 | 0.3819 | 0.0 | 35.48 Comm | 0.03743 | 0.03743 | 0.03743 | 0.0 | 3.48 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.05 Other | | 0.06571 | | | 6.11 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: 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 = 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 : 1152850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152850 -1316.6113 -1316.6113 4308.748 -566.00647 216.13647 13276.114 -1316.6113 0 1152900 -1316.6902 -1316.6902 -1664.5001 -2229.3827 -1294.6483 -1469.4693 -1316.6902 0 1153000 -1316.6938 -1316.6938 -5.6297778 -0.10468075 -13.777911 -3.0067412 -1316.6938 0 1153100 -1316.6939 -1316.6939 1.1163654 -0.25904332 0.54668949 3.0614501 -1316.6939 0 1153200 -1316.6939 -1316.6939 14.845383 15.014058 16.381949 13.140143 -1316.6939 0 1153300 -1316.6939 -1316.6939 0.64016065 0.91962233 -0.14696128 1.1478209 -1316.6939 0 1153363 -1316.6939 -1316.6939 -0.029227125 -0.31850923 0.22185692 0.0089709333 -1316.6939 0 Loop time of 1.37455 on 1 procs for 513 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.61134616 -1316.6938883 -1316.6938883 Force two-norm initial, final = 14.0313 0.00042165 Force max component initial, final = 13.4779 0.000323535 Final line search alpha, max atom move = 1 0.000323535 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88134 | 0.88134 | 0.88134 | 0.0 | 64.12 Neigh | 0.30722 | 0.30722 | 0.30722 | 0.0 | 22.35 Comm | 0.065135 | 0.065135 | 0.065135 | 0.0 | 4.74 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.07 Other | | 0.1197 | | | 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: 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 = 185 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 : 1153363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153363 -1315.9985 -1315.9985 3608.8918 -756.8476 241.97104 11341.552 -1315.9985 0 1153400 -1316.0567 -1316.0567 -299.71799 -174.56075 -380.90937 -343.68386 -1316.0567 0 1153500 -1316.0596 -1316.0596 9.5324467 12.277226 32.633608 -16.313494 -1316.0596 0 1153600 -1316.0597 -1316.0597 20.240612 28.749889 16.205849 15.766098 -1316.0597 0 1153700 -1316.0597 -1316.0597 0.011246583 1.3203319 -1.7000852 0.41349306 -1316.0597 0 1153800 -1316.0597 -1316.0597 0.018108465 -0.0078640123 0.01610588 0.046083526 -1316.0597 0 1153900 -1316.0597 -1316.0597 -0.057677123 -0.024562877 -0.12376142 -0.02470707 -1316.0597 0 1154000 -1316.0597 -1316.0597 -1.1590646e-05 -4.9892099e-05 -5.7060467e-05 7.2180628e-05 -1316.0597 0 1154100 -1316.0597 -1316.0597 2.3142404e-08 7.1878804e-08 4.304356e-07 -4.328872e-07 -1316.0597 0 1154146 -1316.0597 -1316.0597 -4.2092948e-08 -6.8406513e-08 -1.444789e-07 8.6606569e-08 -1316.0597 0 Loop time of 2.60279 on 1 procs for 783 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.99849947 -1316.05974185 -1316.05974185 Force two-norm initial, final = 12.0043 4.15255e-10 Force max component initial, final = 11.5197 1.46805e-10 Final line search alpha, max atom move = 1 1.46805e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.925 | 1.925 | 1.925 | 0.0 | 73.96 Neigh | 0.39843 | 0.39843 | 0.39843 | 0.0 | 15.31 Comm | 0.071694 | 0.071694 | 0.071694 | 0.0 | 2.75 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.05 Other | | 0.2062 | | | 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: 59545 ave 59545 max 59545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59545 Ave neighs/atom = 513.319 Neighbor list builds = 198 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 : 1154146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154146 -1315.4918 -1315.4918 2990.6502 -703.07775 204.81843 9470.21 -1315.4918 0 1154200 -1315.5332 -1315.5332 9.2208175 33.78535 39.559414 -45.682312 -1315.5332 0 1154300 -1315.5347 -1315.5347 -24.867237 19.035147 62.49463 -156.13149 -1315.5347 0 1154400 -1315.5348 -1315.5348 6.7378486 -2.8129141 19.982312 3.0441476 -1315.5348 0 1154500 -1315.5348 -1315.5348 0.047547689 -0.053430436 0.15786502 0.038208484 -1315.5348 0 1154600 -1315.5348 -1315.5348 0.40033619 -0.1983051 1.0188283 0.3804854 -1315.5348 0 1154700 -1315.5348 -1315.5348 0.48381898 0.40252586 1.1008111 -0.051880016 -1315.5348 0 1154800 -1315.5348 -1315.5348 -0.25132508 -0.20213942 -0.14152525 -0.41031057 -1315.5348 0 1154900 -1315.5348 -1315.5348 0.0048545991 -0.0053215911 -0.010095993 0.029981381 -1315.5348 0 1155000 -1315.5348 -1315.5348 2.7263285e-06 -8.9710827e-07 6.0680783e-06 3.0080156e-06 -1315.5348 0 1155088 -1315.5348 -1315.5348 2.1490506e-08 4.9798656e-09 -5.8600265e-08 1.1809192e-07 -1315.5348 0 Loop time of 3.31218 on 1 procs for 942 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.49180648 -1315.5348366 -1315.5348366 Force two-norm initial, final = 10.0241 1.57316e-10 Force max component initial, final = 9.62313 1.19999e-10 Final line search alpha, max atom move = 1 1.19999e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2326 | 2.2326 | 2.2326 | 0.0 | 67.41 Neigh | 0.55391 | 0.55391 | 0.55391 | 0.0 | 16.72 Comm | 0.11568 | 0.11568 | 0.11568 | 0.0 | 3.49 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.04 Other | | 0.4082 | | | 12.32 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: 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 = 222 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 : 1155088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155088 -1315.0881 -1315.0881 2324.4587 -687.75012 139.03562 7522.0905 -1315.0881 0 1155100 -1315.1104 -1315.1104 14.495633 -72.684878 198.29314 -82.121364 -1315.1104 0 1155200 -1315.1155 -1315.1155 130.27565 -248.72091 183.0611 456.48675 -1315.1155 0 1155300 -1315.1158 -1315.1158 -43.555186 -46.493196 -41.628218 -42.544142 -1315.1158 0 1155400 -1315.1158 -1315.1158 0.35527218 0.45883317 0.25560484 0.35137854 -1315.1158 0 1155500 -1315.1158 -1315.1158 -0.16436511 -0.48603161 0.23599916 -0.24306287 -1315.1158 0 1155509 -1315.1158 -1315.1158 0.30841269 0.49553182 0.11404503 0.31566122 -1315.1158 0 Loop time of 1.22405 on 1 procs for 421 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.08807699 -1315.11580926 -1315.11580926 Force two-norm initial, final = 7.97369 0.000631591 Force max component initial, final = 7.64639 0.000503887 Final line search alpha, max atom move = 1 0.000503887 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78601 | 0.78601 | 0.78601 | 0.0 | 64.21 Neigh | 0.25746 | 0.25746 | 0.25746 | 0.0 | 21.03 Comm | 0.061461 | 0.061461 | 0.061461 | 0.0 | 5.02 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.05 Other | | 0.1182 | | | 9.66 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: 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 = 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 : 1155509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155509 -1314.7828 -1314.7828 1778.1733 -520.92476 129.3528 5726.0918 -1314.7828 0 1155600 -1314.7989 -1314.7989 -77.635626 -157.48052 -67.795747 -7.6306125 -1314.7989 0 1155700 -1314.799 -1314.799 -12.874331 -10.185986 -14.552273 -13.884733 -1314.799 0 1155800 -1314.799 -1314.799 1.2809013 1.6381244 0.93814348 1.266436 -1314.799 0 1155900 -1314.799 -1314.799 0.47479581 -0.22549672 0.20051768 1.4493665 -1314.799 0 1156000 -1314.799 -1314.799 0.27325923 0.3735127 0.40227527 0.043989708 -1314.799 0 1156100 -1314.799 -1314.799 -0.036918871 -0.12246116 -0.034113987 0.045818536 -1314.799 0 1156142 -1314.799 -1314.799 0.0028641254 -0.45684077 0.62886697 -0.16343382 -1314.799 0 Loop time of 1.77284 on 1 procs for 633 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.78283807 -1314.79900829 -1314.79900829 Force two-norm initial, final = 6.06659 0.000834408 Force max component initial, final = 5.82245 0.000639584 Final line search alpha, max atom move = 1 0.000639584 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3226 | 1.3226 | 1.3226 | 0.0 | 74.60 Neigh | 0.20432 | 0.20432 | 0.20432 | 0.0 | 11.53 Comm | 0.072012 | 0.072012 | 0.072012 | 0.0 | 4.06 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.06 Other | | 0.1726 | | | 9.74 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: 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 = 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 : 1156142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156142 -1314.5724 -1314.5724 1225.7698 -387.47948 116.18985 3948.599 -1314.5724 0 1156200 -1314.58 -1314.58 25.516139 256.68662 -24.786226 -155.35198 -1314.58 0 1156300 -1314.5802 -1314.5802 6.2978024 0.13168705 18.589459 0.17226108 -1314.5802 0 1156400 -1314.5802 -1314.5802 -7.2792827 2.5971718 -9.4899521 -14.945068 -1314.5802 0 1156500 -1314.5802 -1314.5802 -0.26616687 -0.32960333 -0.37154433 -0.097352965 -1314.5802 0 1156600 -1314.5802 -1314.5802 -0.007202195 -0.019704787 -0.019576236 0.017674438 -1314.5802 0 1156700 -1314.5802 -1314.5802 -0.025941296 0.033158749 -0.082652903 -0.028329734 -1314.5802 0 1156800 -1314.5802 -1314.5802 -0.00048406126 0.0023612356 -0.0037739392 -3.9480116e-05 -1314.5802 0 1156900 -1314.5802 -1314.5802 7.6416484e-07 4.6504012e-06 1.292296e-05 -1.5280867e-05 -1314.5802 0 1157000 -1314.5802 -1314.5802 1.0630018e-07 -1.2840342e-07 5.8214832e-07 -1.3484436e-07 -1314.5802 0 1157039 -1314.5802 -1314.5802 -4.4475764e-08 -3.750415e-08 -2.4172904e-08 -7.1750237e-08 -1314.5802 0 Loop time of 2.27607 on 1 procs for 897 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.57242868 -1314.58022059 -1314.58022059 Force two-norm initial, final = 4.18549 8.89618e-11 Force max component initial, final = 4.01599 7.29749e-11 Final line search alpha, max atom move = 1 7.29749e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7104 | 1.7104 | 1.7104 | 0.0 | 75.15 Neigh | 0.31745 | 0.31745 | 0.31745 | 0.0 | 13.95 Comm | 0.074304 | 0.074304 | 0.074304 | 0.0 | 3.26 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.06 Other | | 0.1722 | | | 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: 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 = 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 : 1157039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157039 -1314.4536 -1314.4536 708.43977 -151.41057 43.68786 2233.042 -1314.4536 0 1157100 -1314.4561 -1314.4561 -52.221008 158.66471 -397.12159 81.793857 -1314.4561 0 1157200 -1314.4561 -1314.4561 -59.552046 -7.1690915 -68.171546 -103.3155 -1314.4561 0 1157300 -1314.4561 -1314.4561 0.26278821 0.026837971 0.24587639 0.51565026 -1314.4561 0 1157400 -1314.4561 -1314.4561 -0.046400711 -0.19159779 0.024949126 0.027446534 -1314.4561 0 1157500 -1314.4561 -1314.4561 0.00054158583 -0.0027711878 0.0084117231 -0.0040157778 -1314.4561 0 1157533 -1314.4561 -1314.4561 -0.0035370871 -0.0065668635 -0.0043018809 0.00025748303 -1314.4561 0 Loop time of 1.77021 on 1 procs for 494 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.4536332 -1314.45614891 -1314.45614891 Force two-norm initial, final = 2.35987 8.03972e-06 Force max component initial, final = 2.27152 6.6807e-06 Final line search alpha, max atom move = 1 6.6807e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1562 | 1.1562 | 1.1562 | 0.0 | 65.32 Neigh | 0.31156 | 0.31156 | 0.31156 | 0.0 | 17.60 Comm | 0.073482 | 0.073482 | 0.073482 | 0.0 | 4.15 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.05 Other | | 0.2278 | | | 12.87 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: 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 = 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 : 1157533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157533 -1314.426 -1314.426 166.33761 -63.205861 23.19328 539.02542 -1314.426 0 1157600 -1314.4262 -1314.4262 -4.4582269 -3.1201943 -3.8474258 -6.4070606 -1314.4262 0 1157700 -1314.4262 -1314.4262 -2.1706664 0.32407168 -1.504123 -5.3319478 -1314.4262 0 1157748 -1314.4262 -1314.4262 -0.13764645 -0.18960935 -0.19929997 -0.02403002 -1314.4262 0 Loop time of 0.505065 on 1 procs for 215 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 = -1314.42601339 -1314.42616409 -1314.42616409 Force two-norm initial, final = 0.572707 0.000442431 Force max component initial, final = 0.548367 0.000202758 Final line search alpha, max atom move = 1 0.000202758 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39911 | 0.39911 | 0.39911 | 0.0 | 79.02 Neigh | 0.055139 | 0.055139 | 0.055139 | 0.0 | 10.92 Comm | 0.016544 | 0.016544 | 0.016544 | 0.0 | 3.28 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.07 Other | | 0.03388 | | | 6.71 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: 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 = 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 : 1157748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157748 -1314.4886 -1314.4886 -317.53925 136.6267 -12.720029 -1076.5244 -1314.4886 0 1157800 -1314.4892 -1314.4892 1.3544309 33.521689 -53.170933 23.712537 -1314.4892 0 1157900 -1314.4892 -1314.4892 4.8745718 6.9427191 -1.1443374 8.8253336 -1314.4892 0 1158000 -1314.4892 -1314.4892 0.16072474 -0.86951033 0.75620963 0.5954749 -1314.4892 0 1158100 -1314.4892 -1314.4892 -0.74795954 -1.9458168 1.2994786 -1.5975404 -1314.4892 0 1158200 -1314.4892 -1314.4892 -0.029397606 -0.30218572 0.012298222 0.20169468 -1314.4892 0 1158300 -1314.4892 -1314.4892 0.017817927 0.090979877 -0.19711423 0.15958813 -1314.4892 0 1158400 -1314.4892 -1314.4892 -0.111584 -0.050003927 -0.20995349 -0.074794575 -1314.4892 0 1158500 -1314.4892 -1314.4892 0.018452568 0.017878406 0.032867754 0.0046115429 -1314.4892 0 1158593 -1314.4892 -1314.4892 0.0099980018 0.014869355 0.0045400464 0.010584604 -1314.4892 0 Loop time of 2.21124 on 1 procs for 845 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.48855639 -1314.48917165 -1314.48917165 Force two-norm initial, final = 1.14449 1.94021e-05 Force max component initial, final = 1.09521 1.51266e-05 Final line search alpha, max atom move = 1 1.51266e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8148 | 1.8148 | 1.8148 | 0.0 | 82.07 Neigh | 0.098588 | 0.098588 | 0.098588 | 0.0 | 4.46 Comm | 0.089293 | 0.089293 | 0.089293 | 0.0 | 4.04 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.02 Modify | 0.0014877 | 0.0014877 | 0.0014877 | 0.0 | 0.07 Other | | 0.2066 | | | 9.35 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: 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 = 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 : 1158593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158593 -1314.6417 -1314.6417 -821.33119 274.79041 -61.225529 -2677.5584 -1314.6417 0 1158600 -1314.6443 -1314.6443 54.65898 140.27976 -136.48045 160.17764 -1314.6443 0 1158700 -1314.6455 -1314.6455 46.787932 124.92184 -157.07521 172.51716 -1314.6455 0 1158800 -1314.6455 -1314.6455 -24.381575 -45.07651 -24.265179 -3.8030351 -1314.6455 0 1158900 -1314.6455 -1314.6455 -0.14180171 -0.070454011 -0.49509599 0.14014489 -1314.6455 0 1159000 -1314.6455 -1314.6455 0.49675715 0.31093303 0.630523 0.54881542 -1314.6455 0 1159100 -1314.6455 -1314.6455 0.038494727 -0.28262653 0.071450383 0.32666033 -1314.6455 0 1159200 -1314.6455 -1314.6455 0.076726622 0.06536221 -0.079490285 0.24430794 -1314.6455 0 1159256 -1314.6455 -1314.6455 0.17203203 0.16964049 0.056995427 0.28946018 -1314.6455 0 Loop time of 1.89935 on 1 procs for 663 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.64169427 -1314.64553716 -1314.64553716 Force two-norm initial, final = 2.83838 0.000400215 Force max component initial, final = 2.7239 0.00029447 Final line search alpha, max atom move = 1 0.00029447 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3769 | 1.3769 | 1.3769 | 0.0 | 72.49 Neigh | 0.23982 | 0.23982 | 0.23982 | 0.0 | 12.63 Comm | 0.073648 | 0.073648 | 0.073648 | 0.0 | 3.88 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.02 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.06 Other | | 0.2076 | | | 10.93 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: 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 = 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 : 1159256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159256 -1314.8879 -1314.8879 -1319.5426 368.42885 -101.99089 -4225.0657 -1314.8879 0 1159300 -1314.8972 -1314.8972 108.18337 366.4407 -197.39606 155.50547 -1314.8972 0 1159400 -1314.8977 -1314.8977 8.9781867 11.168732 1.2741236 14.491705 -1314.8977 0 1159500 -1314.8977 -1314.8977 -0.95194009 -2.2890045 -0.55578804 -0.011027749 -1314.8977 0 1159600 -1314.8977 -1314.8977 -0.51271532 -0.94326434 -0.14308802 -0.45179362 -1314.8977 0 1159700 -1314.8977 -1314.8977 -0.21166387 0.13470345 0.39988537 -1.1695804 -1314.8977 0 1159800 -1314.8977 -1314.8977 0.28266431 0.53678833 -0.24507869 0.55628331 -1314.8977 0 1159900 -1314.8977 -1314.8977 -0.082489724 0.066033272 -0.10704302 -0.20645943 -1314.8977 0 1160000 -1314.8977 -1314.8977 -0.020633917 -0.015558608 0.14864147 -0.19498461 -1314.8977 0 1160005 -1314.8977 -1314.8977 0.0013614687 0.0021492646 0.0059808342 -0.0040456926 -1314.8977 0 Loop time of 3.19109 on 1 procs for 749 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.8879171 -1314.89771429 -1314.89771429 Force two-norm initial, final = 4.47419 3.05233e-05 Force max component initial, final = 4.29769 6.0826e-06 Final line search alpha, max atom move = 1 6.0826e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3257 | 2.3257 | 2.3257 | 0.0 | 72.88 Neigh | 0.42717 | 0.42717 | 0.42717 | 0.0 | 13.39 Comm | 0.1417 | 0.1417 | 0.1417 | 0.0 | 4.44 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.01 Modify | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.05 Other | | 0.2946 | | | 9.23 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: 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 = 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 : 1160005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160005 -1315.2305 -1315.2305 -1783.2934 482.38721 -84.980618 -5747.2869 -1315.2305 0 1160100 -1315.2489 -1315.2489 -21.736447 -135.34524 129.03756 -58.901655 -1315.2489 0 1160200 -1315.2489 -1315.2489 -0.49985905 9.8978118 -5.4928523 -5.9045366 -1315.2489 0 1160300 -1315.2489 -1315.2489 1.0911437 0.29730116 1.5852573 1.3908726 -1315.2489 0 1160400 -1315.2489 -1315.2489 0.1242705 0.24756187 -0.25005104 0.37530066 -1315.2489 0 1160500 -1315.2489 -1315.2489 0.00088794268 -0.0096625185 0.0039857784 0.0083405681 -1315.2489 0 1160600 -1315.2489 -1315.2489 -0.00059741833 -0.00014525819 -0.00043319095 -0.0012138059 -1315.2489 0 1160633 -1315.2489 -1315.2489 -0.00066463254 -0.00042724543 -0.00089614203 -0.00067051015 -1315.2489 0 Loop time of 2.74221 on 1 procs for 628 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.2304553 -1315.24894414 -1315.24894414 Force two-norm initial, final = 6.08412 1.45746e-06 Force max component initial, final = 5.84498 9.11161e-07 Final line search alpha, max atom move = 1 9.11161e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.917 | 1.917 | 1.917 | 0.0 | 69.91 Neigh | 0.43508 | 0.43508 | 0.43508 | 0.0 | 15.87 Comm | 0.12975 | 0.12975 | 0.12975 | 0.0 | 4.73 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.04 Other | | 0.2589 | | | 9.44 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: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 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 : 1160633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160633 -1315.673 -1315.673 -2307.2352 540.16556 -193.2102 -7268.6609 -1315.673 0 1160700 -1315.7022 -1315.7022 -65.153128 23.256459 -219.03279 0.31695177 -1315.7022 0 1160800 -1315.7031 -1315.7031 -16.087407 44.069597 -55.219801 -37.112017 -1315.7031 0 1160900 -1315.7031 -1315.7031 -6.720028 -11.009311 -17.71762 8.5668474 -1315.7031 0 1161000 -1315.7031 -1315.7031 7.8113614 13.132552 12.180154 -1.8786224 -1315.7031 0 1161100 -1315.7031 -1315.7031 0.49578084 0.17016149 0.19129063 1.1258904 -1315.7031 0 1161200 -1315.7031 -1315.7031 0.037113965 0.084984883 -0.014237748 0.04059476 -1315.7031 0 1161300 -1315.7031 -1315.7031 0.0019085346 -0.00096442358 0.0074931008 -0.00080307358 -1315.7031 0 1161376 -1315.7031 -1315.7031 2.2478523e-05 1.8032351e-05 2.9480654e-05 1.9922563e-05 -1315.7031 0 Loop time of 3.20628 on 1 procs for 743 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 = -1315.67300168 -1315.70309478 -1315.70309478 Force two-norm initial, final = 7.69067 2.93798e-07 Force max component initial, final = 7.39031 5.31786e-08 Final line search alpha, max atom move = 1 5.31786e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.22 | 2.22 | 2.22 | 0.0 | 69.24 Neigh | 0.36227 | 0.36227 | 0.36227 | 0.0 | 11.30 Comm | 0.18109 | 0.18109 | 0.18109 | 0.0 | 5.65 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.01 Modify | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.05 Other | | 0.441 | | | 13.75 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: 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 = 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 : 1161376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161376 -1316.2204 -1316.2204 -2733.5821 625.89496 -171.57287 -8655.0685 -1316.2204 0 1161400 -1316.2602 -1316.2602 -380.74065 -867.99946 -500.32607 226.10358 -1316.2602 0 1161500 -1316.2644 -1316.2644 -91.501105 32.882786 -126.25048 -181.13562 -1316.2644 0 1161600 -1316.2644 -1316.2644 -4.5907009 11.252418 9.2318181 -34.256339 -1316.2644 0 1161700 -1316.2644 -1316.2644 -2.4641143 -5.6545795 -4.9787485 3.2409852 -1316.2644 0 1161800 -1316.2644 -1316.2644 0.018852461 0.23374198 -0.24606751 0.068882907 -1316.2644 0 1161900 -1316.2644 -1316.2644 -0.0043789375 -0.032201253 -0.0015559189 0.02062036 -1316.2644 0 1162000 -1316.2644 -1316.2644 -9.3289769e-05 -0.00052020752 0.00027612761 -3.5789397e-05 -1316.2644 0 1162100 -1316.2644 -1316.2644 8.1529403e-06 9.3065514e-07 8.272357e-06 1.5255809e-05 -1316.2644 0 1162196 -1316.2644 -1316.2644 -5.0696387e-08 -4.4585117e-08 -8.0858578e-08 -2.6645465e-08 -1316.2644 0 Loop time of 3.52054 on 1 procs for 820 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.22044598 -1316.26444365 -1316.26444365 Force two-norm initial, final = 9.16132 9.99441e-11 Force max component initial, final = 8.79703 8.21563e-11 Final line search alpha, max atom move = 1 8.21563e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4661 | 2.4661 | 2.4661 | 0.0 | 70.05 Neigh | 0.58567 | 0.58567 | 0.58567 | 0.0 | 16.64 Comm | 0.16553 | 0.16553 | 0.16553 | 0.0 | 4.70 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.001651 | 0.001651 | 0.001651 | 0.0 | 0.05 Other | | 0.3013 | | | 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: 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 = 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 : 1162196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162196 -1316.8751 -1316.8751 -3230.3226 561.34041 -186.93371 -10065.374 -1316.8751 0 1162200 -1316.9095 -1316.9095 3541.4317 5505.9239 7946.0991 -2827.7278 -1316.9095 0 1162300 -1316.9351 -1316.9351 -65.853255 -317.90724 -224.34107 344.68855 -1316.9351 0 1162400 -1316.9355 -1316.9355 -60.536088 -123.44656 -54.769708 -3.3919978 -1316.9355 0 1162500 -1316.9356 -1316.9356 -1.4534672 -0.68735308 -1.7354763 -1.9375723 -1316.9356 0 1162600 -1316.9356 -1316.9356 -24.98811 -77.845592 -15.489779 18.371042 -1316.9356 0 1162700 -1316.9356 -1316.9356 -0.2923614 -0.12512244 -0.38306708 -0.36889468 -1316.9356 0 1162774 -1316.9356 -1316.9356 -0.068146638 0.3483044 -0.1949114 -0.35783292 -1316.9356 0 Loop time of 2.00391 on 1 procs for 578 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.87506409 -1316.93556131 -1316.93556131 Force two-norm initial, final = 10.6432 0.000619355 Force max component initial, final = 10.2265 0.000363563 Final line search alpha, max atom move = 1 0.000363563 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.239 | 1.239 | 1.239 | 0.0 | 61.83 Neigh | 0.47061 | 0.47061 | 0.47061 | 0.0 | 23.48 Comm | 0.15241 | 0.15241 | 0.15241 | 0.0 | 7.61 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.05 Other | | 0.1407 | | | 7.02 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: 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 = 228 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 : 1162774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162774 -1317.6366 -1317.6366 -3655.0407 486.70446 -163.8091 -11288.017 -1317.6366 0 1162800 -1317.7069 -1317.7069 316.84512 879.23873 69.720059 1.5765785 -1317.7069 0 1162900 -1317.7146 -1317.7146 111.63287 6.3101596 72.013012 256.57545 -1317.7146 0 1163000 -1317.7149 -1317.7149 -1.447677 30.921852 -6.6773917 -28.587491 -1317.7149 0 1163100 -1317.7149 -1317.7149 -0.98021672 -1.9096009 -1.4815589 0.45050967 -1317.7149 0 1163200 -1317.7149 -1317.7149 -0.83153976 3.6540048 -3.7152186 -2.4334055 -1317.7149 0 1163300 -1317.7149 -1317.7149 1.3851257 1.8702703 1.3844098 0.900697 -1317.7149 0 1163400 -1317.7149 -1317.7149 0.017415428 -0.014093342 0.15665022 -0.09031059 -1317.7149 0 1163500 -1317.7149 -1317.7149 0.014700677 -0.18663797 0.23586879 -0.0051287854 -1317.7149 0 1163600 -1317.7149 -1317.7149 1.0421916e-05 1.1809269e-05 1.6550402e-05 2.906076e-06 -1317.7149 0 1163700 -1317.7149 -1317.7149 -6.75619e-07 7.5227256e-07 -2.6288212e-07 -2.5162474e-06 -1317.7149 0 1163736 -1317.7149 -1317.7149 6.4196056e-08 -1.8418887e-08 1.8650396e-07 2.4503095e-08 -1317.7149 0 Loop time of 3.36916 on 1 procs for 962 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 = -1317.63660948 -1317.714901 -1317.714901 Force two-norm initial, final = 11.9333 2.06598e-10 Force max component initial, final = 11.4635 1.89316e-10 Final line search alpha, max atom move = 1 1.89316e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.607 | 2.607 | 2.607 | 0.0 | 77.38 Neigh | 0.35317 | 0.35317 | 0.35317 | 0.0 | 10.48 Comm | 0.11322 | 0.11322 | 0.11322 | 0.0 | 3.36 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.01 Modify | 0.0016975 | 0.0016975 | 0.0016975 | 0.0 | 0.05 Other | | 0.2937 | | | 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: 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 = 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 : 1163736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163736 -1318.497 -1318.497 -4057.7708 308.40217 -157.70122 -12324.013 -1318.497 0 1163800 -1318.5894 -1318.5894 -153.56131 -134.44048 -86.131442 -240.112 -1318.5894 0 1163900 -1318.5915 -1318.5915 14.126469 44.510542 -41.622434 39.491297 -1318.5915 0 1164000 -1318.5915 -1318.5915 -0.16252266 -1.9025273 0.73906738 0.6758919 -1318.5915 0 1164100 -1318.5915 -1318.5915 -5.6530393 1.3286644 -9.0690356 -9.2187468 -1318.5915 0 1164200 -1318.5915 -1318.5915 -0.71116065 -2.5843059 0.98182802 -0.53100409 -1318.5915 0 1164300 -1318.5915 -1318.5915 1.3655413 2.2611347 0.49748098 1.3380081 -1318.5915 0 1164400 -1318.5915 -1318.5915 -0.67181689 -1.3808125 -0.29692431 -0.33771389 -1318.5915 0 1164500 -1318.5915 -1318.5915 0.0039534011 -0.14435028 0.11944316 0.036767322 -1318.5915 0 1164600 -1318.5915 -1318.5915 -0.016601588 -0.02001736 -0.0052615838 -0.02452582 -1318.5915 0 1164607 -1318.5915 -1318.5915 0.037866875 0.012276494 0.036861702 0.064462429 -1318.5915 0 Loop time of 3.82437 on 1 procs for 871 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 = -1318.4969684 -1318.59149802 -1318.59149802 Force two-norm initial, final = 13.0233 7.66053e-05 Force max component initial, final = 12.5091 6.54331e-05 Final line search alpha, max atom move = 1 6.54331e-05 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5733 | 2.5733 | 2.5733 | 0.0 | 67.29 Neigh | 0.60668 | 0.60668 | 0.60668 | 0.0 | 15.86 Comm | 0.25922 | 0.25922 | 0.25922 | 0.0 | 6.78 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.04 Other | | 0.3834 | | | 10.03 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: 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 = 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 : 1164607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164607 -1319.4313 -1319.4313 -4257.5667 63.184909 -35.210437 -12800.675 -1319.4313 0 1164700 -1319.5349 -1319.5349 -461.21341 -10.957315 -1700.7589 328.07599 -1319.5349 0 1164800 -1319.5359 -1319.5359 18.79894 26.556464 13.716267 16.124087 -1319.5359 0 1164900 -1319.536 -1319.536 -3.0163779 38.818331 -42.175524 -5.691941 -1319.536 0 1165000 -1319.536 -1319.536 -0.28877347 1.3411713 -0.81756246 -1.3899292 -1319.536 0 1165100 -1319.536 -1319.536 -1.3094104 1.4042681 -4.3941899 -0.93830938 -1319.536 0 1165200 -1319.536 -1319.536 -0.2862821 -0.35066311 -0.021281722 -0.48690146 -1319.536 0 1165300 -1319.536 -1319.536 0.044714076 -0.015631575 0.094495237 0.055278567 -1319.536 0 1165400 -1319.536 -1319.536 0.00069468271 0.00059445517 0.0021714435 -0.0006818505 -1319.536 0 1165500 -1319.536 -1319.536 7.9131625e-07 6.2172212e-06 -7.8209527e-06 3.9776803e-06 -1319.536 0 1165596 -1319.536 -1319.536 -2.1651316e-07 -1.2741196e-07 -3.0605253e-07 -2.16075e-07 -1319.536 0 Loop time of 4.23989 on 1 procs for 989 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.4313037 -1319.53597863 -1319.53597863 Force two-norm initial, final = 13.5352 5.51116e-10 Force max component initial, final = 12.9858 3.10323e-10 Final line search alpha, max atom move = 1 3.10323e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9053 | 2.9053 | 2.9053 | 0.0 | 68.52 Neigh | 0.69752 | 0.69752 | 0.69752 | 0.0 | 16.45 Comm | 0.17367 | 0.17367 | 0.17367 | 0.0 | 4.10 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.01 Modify | 0.0016925 | 0.0016925 | 0.0016925 | 0.0 | 0.04 Other | | 0.4614 | | | 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: 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 = 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 : 1165596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165596 -1320.3886 -1320.3886 -4280.5377 -355.62629 153.2107 -12639.197 -1320.3886 0 1165600 -1320.4499 -1320.4499 3780.1344 7622.5063 7926.2018 -4208.3048 -1320.4499 0 1165700 -1320.492 -1320.492 834.76569 1096.5021 824.81456 582.98036 -1320.492 0 1165800 -1320.4924 -1320.4924 8.5323693 139.5195 -136.43797 22.515578 -1320.4924 0 1165900 -1320.4925 -1320.4925 -20.340194 -25.137685 -12.933513 -22.949385 -1320.4925 0 1166000 -1320.4925 -1320.4925 1.875451 2.3400527 0.26451403 3.0217864 -1320.4925 0 1166100 -1320.4925 -1320.4925 -0.140584 -0.83411583 -0.9128067 1.3251705 -1320.4925 0 1166130 -1320.4925 -1320.4925 0.036374486 -0.091148042 0.51430557 -0.31403406 -1320.4925 0 Loop time of 2.62672 on 1 procs for 534 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.38859321 -1320.49247068 -1320.49247068 Force two-norm initial, final = 13.3787 0.000679804 Force max component initial, final = 12.8148 0.000521191 Final line search alpha, max atom move = 1 0.000521191 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6886 | 1.6886 | 1.6886 | 0.0 | 64.29 Neigh | 0.64901 | 0.64901 | 0.64901 | 0.0 | 24.71 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 4.15 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.04 Other | | 0.1789 | | | 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: 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 = 222 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 : 1166130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166130 -1321.2851 -1321.2851 -3967.5501 -894.87717 421.83937 -11429.613 -1321.2851 0 1166200 -1321.3682 -1321.3682 -130.28151 -547.76799 890.5981 -733.67465 -1321.3682 0 1166300 -1321.3708 -1321.3708 -243.74289 185.71252 -429.86936 -487.07184 -1321.3708 0 1166400 -1321.3708 -1321.3708 -15.110883 -27.142894 -29.741933 11.552178 -1321.3708 0 1166500 -1321.3708 -1321.3708 -1.3315346 -1.5386051 0.031137348 -2.4871361 -1321.3708 0 1166600 -1321.3708 -1321.3708 0.2399655 1.7260131 -0.022804727 -0.98331186 -1321.3708 0 1166700 -1321.3708 -1321.3708 -0.011480414 0.013121466 -0.031820401 -0.015742306 -1321.3708 0 1166800 -1321.3708 -1321.3708 -0.00028197534 -0.0014573202 0.00073520052 -0.00012380637 -1321.3708 0 1166811 -1321.3708 -1321.3708 0.00019056889 -0.00096801812 0.0016971889 -0.00015746408 -1321.3708 0 Loop time of 2.95069 on 1 procs for 681 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 = -1321.28506764 -1321.3708395 -1321.3708395 Force two-norm initial, final = 12.143 3.00944e-06 Force max component initial, final = 11.5822 1.71902e-06 Final line search alpha, max atom move = 1 1.71902e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0248 | 2.0248 | 2.0248 | 0.0 | 68.62 Neigh | 0.5464 | 0.5464 | 0.5464 | 0.0 | 18.52 Comm | 0.089626 | 0.089626 | 0.089626 | 0.0 | 3.04 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.04 Other | | 0.2885 | | | 9.78 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: 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 = 203 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 : 1166811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166811 -1322.001 -1322.001 -3115.3422 -1417.9106 898.05827 -8826.1742 -1322.001 0 1166900 -1322.0513 -1322.0513 -356.69995 -431.88299 -370.36555 -267.8513 -1322.0513 0 1167000 -1322.0516 -1322.0516 -30.632271 -27.969084 -10.535332 -53.392398 -1322.0516 0 1167100 -1322.0516 -1322.0516 2.9013006 12.290927 5.0266548 -8.6136803 -1322.0516 0 1167200 -1322.0516 -1322.0516 0.34881325 0.0035495131 2.9295771 -1.8866868 -1322.0516 0 1167300 -1322.0516 -1322.0516 -1.123111 -1.0005271 -0.7087009 -1.6601051 -1322.0516 0 1167400 -1322.0516 -1322.0516 -0.44456015 -1.0472548 -0.90761299 0.62118732 -1322.0516 0 1167500 -1322.0516 -1322.0516 -0.09413359 0.13015648 -0.27758254 -0.1349747 -1322.0516 0 1167600 -1322.0516 -1322.0516 0.11457125 0.11218224 0.16504465 0.066486844 -1322.0516 0 1167700 -1322.0516 -1322.0516 0.0058793567 0.0029520392 0.014252588 0.00043344253 -1322.0516 0 1167800 -1322.0516 -1322.0516 0.0045210717 0.020021339 -0.004320554 -0.0021375698 -1322.0516 0 1167900 -1322.0516 -1322.0516 1.0279896e-05 2.2058767e-05 -8.6178338e-06 1.7398756e-05 -1322.0516 0 1168000 -1322.0516 -1322.0516 2.0467897e-06 -4.5561529e-06 7.7482125e-06 2.9483095e-06 -1322.0516 0 Loop time of 4.36295 on 1 procs for 1189 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.00102845 -1322.05162296 -1322.05162296 Force two-norm initial, final = 9.50607 9.68121e-09 Force max component initial, final = 8.93971 7.84471e-09 Final line search alpha, max atom move = 1 7.84471e-09 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2405 | 3.2405 | 3.2405 | 0.0 | 74.27 Neigh | 0.55161 | 0.55161 | 0.55161 | 0.0 | 12.64 Comm | 0.1475 | 0.1475 | 0.1475 | 0.0 | 3.38 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.01 Modify | 0.0019062 | 0.0019062 | 0.0019062 | 0.0 | 0.04 Other | | 0.421 | | | 9.65 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: 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 = 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 : 1168000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168000 -1322.4085 -1322.4085 -1782.4514 -1948.1172 1499.4364 -4898.6734 -1322.4085 0 1168100 -1322.4236 -1322.4236 -5.3556509 -128.71117 -15.897639 128.54186 -1322.4236 0 1168200 -1322.4236 -1322.4236 2.3730728 -8.6309023 5.2148952 10.535226 -1322.4236 0 1168300 -1322.4236 -1322.4236 -2.6423912 3.1253496 -6.1163457 -4.9361773 -1322.4236 0 1168400 -1322.4236 -1322.4236 -0.23006523 0.45223135 -0.96137918 -0.18104785 -1322.4236 0 1168500 -1322.4236 -1322.4236 -0.028282134 0.045494545 -0.054492449 -0.075848497 -1322.4236 0 1168514 -1322.4236 -1322.4236 0.0028024502 -0.0011350183 0.00918147 0.00036089898 -1322.4236 0 Loop time of 2.29161 on 1 procs for 514 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.40845253 -1322.4236433 -1322.4236433 Force two-norm initial, final = 5.75774 2.08853e-05 Force max component initial, final = 4.95995 9.29348e-06 Final line search alpha, max atom move = 1 9.29348e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.449 | 1.449 | 1.449 | 0.0 | 63.23 Neigh | 0.48541 | 0.48541 | 0.48541 | 0.0 | 21.18 Comm | 0.082406 | 0.082406 | 0.082406 | 0.0 | 3.60 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.04 Other | | 0.2737 | | | 11.94 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: 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 = 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 : 1168514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168514 -1322.4445 -1322.4445 -128.45157 -2278.8469 2060.2316 -166.73939 -1322.4445 0 1168600 -1322.4449 -1322.4449 -0.0060533149 0.27513773 -0.023747974 -0.26954971 -1322.4449 0 1168700 -1322.4449 -1322.4449 -0.18777143 -0.22720726 -0.17809544 -0.1580116 -1322.4449 0 1168800 -1322.4449 -1322.4449 -0.007411672 -0.011719211 -0.0056150363 -0.0049007688 -1322.4449 0 1168900 -1322.4449 -1322.4449 0.00015595629 -6.4717973e-06 0.00023534299 0.00023899767 -1322.4449 0 1168929 -1322.4449 -1322.4449 -7.5492591e-08 1.0825318e-06 -1.6975755e-06 3.8856585e-07 -1322.4449 0 Loop time of 0.763654 on 1 procs for 415 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.44450389 -1322.44487536 -1322.44487536 Force two-norm initial, final = 3.11515 2.32344e-09 Force max component initial, final = 2.30692 1.7182e-09 Final line search alpha, max atom move = 1 1.7182e-09 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6183 | 0.6183 | 0.6183 | 0.0 | 80.97 Neigh | 0.022137 | 0.022137 | 0.022137 | 0.0 | 2.90 Comm | 0.03749 | 0.03749 | 0.03749 | 0.0 | 4.91 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.08 Other | | 0.08501 | | | 11.13 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: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168929 -1322.1541 -1322.1541 1322.1676 -2456.5643 2414.8668 4008.2003 -1322.1541 0 1169000 -1322.1638 -1322.1638 26.224372 15.274529 37.030575 26.368012 -1322.1638 0 1169100 -1322.164 -1322.164 -9.5528049 -13.806837 -15.820556 0.96897859 -1322.164 0 1169200 -1322.164 -1322.164 1.0745674 2.0070185 -0.036249924 1.2529338 -1322.164 0 1169300 -1322.164 -1322.164 -0.20983782 0.65323393 -0.92241619 -0.3603312 -1322.164 0 1169400 -1322.164 -1322.164 -0.10301498 0.17778181 -0.20316026 -0.28366649 -1322.164 0 1169448 -1322.164 -1322.164 -0.53868324 -0.3125229 -0.38046993 -0.92305687 -1322.164 0 Loop time of 1.17856 on 1 procs for 519 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.15407434 -1322.16399083 -1322.16399083 Force two-norm initial, final = 5.50172 0.00106463 Force max component initial, final = 4.05752 0.000934368 Final line search alpha, max atom move = 1 0.000934368 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83775 | 0.83775 | 0.83775 | 0.0 | 71.08 Neigh | 0.17355 | 0.17355 | 0.17355 | 0.0 | 14.73 Comm | 0.064579 | 0.064579 | 0.064579 | 0.0 | 5.48 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.06 Other | | 0.1018 | | | 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: 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 = 136 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 : 1169448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169448 -1321.661 -1321.661 2389.9585 -2267.5807 2530.6263 6906.83 -1321.661 0 1169500 -1321.6872 -1321.6872 -623.53815 -950.33315 473.1625 -1393.4438 -1321.6872 0 1169600 -1321.6884 -1321.6884 23.222553 35.462309 10.607718 23.597632 -1321.6884 0 1169700 -1321.6885 -1321.6885 -10.285841 -25.606154 30.734969 -35.986339 -1321.6885 0 1169800 -1321.6885 -1321.6885 -2.987035 -3.4716654 -2.0106657 -3.4787738 -1321.6885 0 1169900 -1321.6885 -1321.6885 0.15244296 -0.060084924 0.19933056 0.31808323 -1321.6885 0 1170000 -1321.6885 -1321.6885 0.0494021 -0.063310524 0.10331022 0.10820661 -1321.6885 0 1170019 -1321.6885 -1321.6885 -0.0158084 0.010921818 -0.011771537 -0.04657548 -1321.6885 0 Loop time of 2.26895 on 1 procs for 571 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 = -1321.66096442 -1321.68850592 -1321.68850592 Force two-norm initial, final = 8.09813 6.01082e-05 Force max component initial, final = 6.99274 4.71518e-05 Final line search alpha, max atom move = 1 4.71518e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.606 | 1.606 | 1.606 | 0.0 | 70.78 Neigh | 0.33783 | 0.33783 | 0.33783 | 0.0 | 14.89 Comm | 0.088206 | 0.088206 | 0.088206 | 0.0 | 3.89 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.04 Other | | 0.2358 | | | 10.39 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: 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 = 135 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 : 1170019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170019 -1321.0931 -1321.0931 2904.5547 -2064.9203 2428.3764 8350.208 -1321.0931 0 1170100 -1321.1307 -1321.1307 88.263566 12.392024 185.15939 67.239288 -1321.1307 0 1170200 -1321.1311 -1321.1311 19.14749 9.7348796 25.573855 22.133737 -1321.1311 0 1170300 -1321.1311 -1321.1311 -1.6418514 2.5498438 -7.1703112 -0.30508678 -1321.1311 0 1170400 -1321.1311 -1321.1311 0.13195206 0.55542775 2.1109828 -2.2705544 -1321.1311 0 1170500 -1321.1311 -1321.1311 -0.92462913 -0.99013346 -1.2825026 -0.50125132 -1321.1311 0 1170600 -1321.1311 -1321.1311 0.0076904688 0.04450214 -0.0063934713 -0.015037262 -1321.1311 0 1170700 -1321.1311 -1321.1311 0.0061833813 0.011931403 -0.0099145801 0.016533321 -1321.1311 0 1170800 -1321.1311 -1321.1311 -4.2643363e-05 6.877343e-05 4.4998039e-05 -0.00024170156 -1321.1311 0 1170805 -1321.1311 -1321.1311 -0.00062756908 -0.00077048634 -0.00056287958 -0.00054934132 -1321.1311 0 Loop time of 3.11709 on 1 procs for 786 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 = -1321.09310742 -1321.13107059 -1321.13107059 Force two-norm initial, final = 9.42071 1.1294e-06 Force max component initial, final = 8.45612 7.80614e-07 Final line search alpha, max atom move = 1 7.80614e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1126 | 2.1126 | 2.1126 | 0.0 | 67.77 Neigh | 0.52989 | 0.52989 | 0.52989 | 0.0 | 17.00 Comm | 0.07766 | 0.07766 | 0.07766 | 0.0 | 2.49 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.04 Other | | 0.3953 | | | 12.68 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: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 207 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 : 1170805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170805 -1320.5376 -1320.5376 2971.2648 -1733.8332 2120.9828 8526.6449 -1320.5376 0 1170900 -1320.5755 -1320.5755 -96.503331 -29.111355 -73.126255 -187.27238 -1320.5755 0 1171000 -1320.5758 -1320.5758 -15.446626 7.1210937 -5.119608 -48.341364 -1320.5758 0 1171100 -1320.5758 -1320.5758 7.5291779 11.531676 0.6082743 10.447583 -1320.5758 0 1171200 -1320.5758 -1320.5758 0.5274489 -0.56398809 0.92159064 1.2247441 -1320.5758 0 1171300 -1320.5758 -1320.5758 -0.031301012 0.17338388 0.088311328 -0.35559824 -1320.5758 0 1171391 -1320.5758 -1320.5758 -0.070982615 -0.21529828 -0.095369414 0.09771985 -1320.5758 0 Loop time of 2.53327 on 1 procs for 586 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.53758655 -1320.57581925 -1320.57581925 Force two-norm initial, final = 9.44145 0.000307755 Force max component initial, final = 8.63731 0.000218186 Final line search alpha, max atom move = 1 0.000218186 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6268 | 1.6268 | 1.6268 | 0.0 | 64.22 Neigh | 0.48661 | 0.48661 | 0.48661 | 0.0 | 19.21 Comm | 0.13333 | 0.13333 | 0.13333 | 0.0 | 5.26 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.04 Other | | 0.2854 | | | 11.26 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: 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 = 211 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 : 1171391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171391 -1320.0455 -1320.0455 2626.2119 -1471.3166 1763.0116 7586.9407 -1320.0455 0 1171400 -1320.0682 -1320.0682 -484.70779 3980.8697 -1128.032 -4306.9611 -1320.0682 0 1171500 -1320.0761 -1320.0761 272.35845 315.74774 179.41747 321.91014 -1320.0761 0 1171600 -1320.0762 -1320.0762 -11.594329 -13.169055 -19.666353 -1.9475797 -1320.0762 0 1171700 -1320.0763 -1320.0763 0.67231682 5.2022766 17.189565 -20.374891 -1320.0763 0 1171800 -1320.0763 -1320.0763 0.33541225 -1.0955387 -0.72993284 2.8317083 -1320.0763 0 1171853 -1320.0763 -1320.0763 -0.11287813 -0.39912663 -0.48369738 0.54418961 -1320.0763 0 Loop time of 2.01625 on 1 procs for 462 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 = -1320.04545732 -1320.0762662 -1320.0762662 Force two-norm initial, final = 8.36771 0.00106013 Force max component initial, final = 7.68777 0.000551401 Final line search alpha, max atom move = 1 0.000551401 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2382 | 1.2382 | 1.2382 | 0.0 | 61.41 Neigh | 0.55331 | 0.55331 | 0.55331 | 0.0 | 27.44 Comm | 0.093236 | 0.093236 | 0.093236 | 0.0 | 4.62 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.04 Other | | 0.1305 | | | 6.47 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: 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 = 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 : 1171853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171853 -1319.6408 -1319.6408 2215.9188 -1117.5177 1411.2542 6354.02 -1319.6408 0 1171900 -1319.6613 -1319.6613 -106.01286 328.23006 -285.53037 -360.73826 -1319.6613 0 1172000 -1319.6622 -1319.6622 -165.0042 -93.913098 -101.53549 -299.56403 -1319.6622 0 1172100 -1319.6622 -1319.6622 -2.5928131 14.990657 -15.276402 -7.4926943 -1319.6622 0 1172200 -1319.6622 -1319.6622 5.7521464 4.3183868 15.030496 -2.0924432 -1319.6622 0 1172300 -1319.6622 -1319.6622 -0.1035838 -0.26930178 -0.16152659 0.12007695 -1319.6622 0 1172400 -1319.6622 -1319.6622 -0.020973059 -0.0057327883 -0.028191857 -0.02899453 -1319.6622 0 1172494 -1319.6622 -1319.6622 -2.6986829e-06 3.7053208e-05 -2.4460052e-05 -2.0689205e-05 -1319.6622 0 Loop time of 2.55 on 1 procs for 641 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 = -1319.64079605 -1319.66222752 -1319.66222752 Force two-norm initial, final = 6.96824 2.53713e-07 Force max component initial, final = 6.44025 6.32449e-08 Final line search alpha, max atom move = 1 6.32449e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8585 | 1.8585 | 1.8585 | 0.0 | 72.88 Neigh | 0.39232 | 0.39232 | 0.39232 | 0.0 | 15.39 Comm | 0.097914 | 0.097914 | 0.097914 | 0.0 | 3.84 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.04 Other | | 0.2002 | | | 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: 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 = 188 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 : 1172494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172494 -1319.3376 -1319.3376 1683.2977 -819.73534 1043.9159 4825.7125 -1319.3376 0 1172500 -1319.3456 -1319.3456 -328.61025 -707.6317 641.51263 -919.71167 -1319.3456 0 1172600 -1319.3498 -1319.3498 -25.879384 -122.54435 95.196271 -50.29007 -1319.3498 0 1172700 -1319.3499 -1319.3499 -1.3727059 -7.6073925 0.3239038 3.1653711 -1319.3499 0 1172800 -1319.3499 -1319.3499 -5.0999042 -0.58178535 -8.1516553 -6.566272 -1319.3499 0 1172900 -1319.3499 -1319.3499 0.34681992 0.36314236 0.37435474 0.30296267 -1319.3499 0 1173000 -1319.3499 -1319.3499 -0.13472424 -0.14406013 -0.24646978 -0.013642819 -1319.3499 0 1173094 -1319.3499 -1319.3499 -0.0162099 0.22769862 -0.0080120554 -0.26831626 -1319.3499 0 Loop time of 2.26989 on 1 procs for 600 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 = -1319.33755448 -1319.34991556 -1319.34991556 Force two-norm initial, final = 5.27781 0.000360156 Force max component initial, final = 4.89237 0.000272019 Final line search alpha, max atom move = 1 0.000272019 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6558 | 1.6558 | 1.6558 | 0.0 | 72.94 Neigh | 0.29542 | 0.29542 | 0.29542 | 0.0 | 13.01 Comm | 0.087424 | 0.087424 | 0.087424 | 0.0 | 3.85 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.04 Other | | 0.2302 | | | 10.14 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: 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 = 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 : 1173094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173094 -1319.1414 -1319.1414 1038.36 -607.49356 635.05957 3087.514 -1319.1414 0 1173100 -1319.1448 -1319.1448 -146.59426 -400.4525 441.53958 -480.86985 -1319.1448 0 1173200 -1319.1465 -1319.1465 8.6712603 15.244722 9.1281161 1.640943 -1319.1465 0 1173300 -1319.1466 -1319.1466 0.85543594 2.523743 4.3754202 -4.3328554 -1319.1466 0 1173400 -1319.1466 -1319.1466 -0.06595179 -1.2087451 8.4760274 -7.4651376 -1319.1466 0 1173500 -1319.1466 -1319.1466 -0.0042038962 0.067047622 -0.032853319 -0.046805992 -1319.1466 0 1173600 -1319.1466 -1319.1466 -0.0027473171 -0.0035405846 -0.00075215566 -0.0039492111 -1319.1466 0 1173676 -1319.1466 -1319.1466 -2.3581548e-05 -2.1272787e-05 -2.5557437e-05 -2.3914419e-05 -1319.1466 0 Loop time of 2.20563 on 1 procs for 582 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.141361 -1319.14655397 -1319.14655397 Force two-norm initial, final = 3.38705 7.00279e-08 Force max component initial, final = 3.13075 2.59181e-08 Final line search alpha, max atom move = 1 2.59181e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5811 | 1.5811 | 1.5811 | 0.0 | 71.68 Neigh | 0.27243 | 0.27243 | 0.27243 | 0.0 | 12.35 Comm | 0.074664 | 0.074664 | 0.074664 | 0.0 | 3.39 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.04 Other | | 0.2764 | | | 12.53 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: 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 = 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 : 1173676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173676 -1319.0544 -1319.0544 489.56411 -222.8402 287.85513 1403.6774 -1319.0544 0 1173700 -1319.0554 -1319.0554 33.097441 112.31315 -29.723624 16.702799 -1319.0554 0 1173800 -1319.0554 -1319.0554 34.639629 -15.749514 51.356347 68.312053 -1319.0554 0 1173900 -1319.0554 -1319.0554 -0.93763555 0.39669284 -2.8598708 -0.34972864 -1319.0554 0 1174000 -1319.0554 -1319.0554 0.39884099 1.291248 0.94424047 -1.0389655 -1319.0554 0 1174100 -1319.0554 -1319.0554 -0.26648141 -0.18972639 -0.28634305 -0.32337479 -1319.0554 0 1174200 -1319.0554 -1319.0554 -0.11709121 -0.23706668 0.025757069 -0.13996401 -1319.0554 0 1174300 -1319.0554 -1319.0554 -0.16119236 -0.28117473 0.0075646387 -0.20996699 -1319.0554 0 1174400 -1319.0554 -1319.0554 0.011554344 0.033237958 0.0058955613 -0.0044704868 -1319.0554 0 1174421 -1319.0554 -1319.0554 0.013867247 -0.0056594076 0.044030403 0.0032307462 -1319.0554 0 Loop time of 2.28541 on 1 procs for 745 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 = -1319.05437309 -1319.05544991 -1319.05544991 Force two-norm initial, final = 1.52966 5.00815e-05 Force max component initial, final = 1.4235 4.46546e-05 Final line search alpha, max atom move = 1 4.46546e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8184 | 1.8184 | 1.8184 | 0.0 | 79.56 Neigh | 0.13179 | 0.13179 | 0.13179 | 0.0 | 5.77 Comm | 0.10197 | 0.10197 | 0.10197 | 0.0 | 4.46 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.05 Other | | 0.232 | | | 10.15 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: 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 = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174421 -1319.0766 -1319.0766 -104.23212 51.776233 -60.31868 -304.1539 -1319.0766 0 1174500 -1319.0766 -1319.0766 3.8562243 4.5400629 3.9680282 3.0605818 -1319.0766 0 1174600 -1319.0766 -1319.0766 0.35048348 0.75878233 -0.60438912 0.89705725 -1319.0766 0 1174700 -1319.0766 -1319.0766 0.15711674 0.28899117 0.11152605 0.070833008 -1319.0766 0 1174800 -1319.0766 -1319.0766 -0.0024122679 -0.0030683759 -0.0015580338 -0.0026103939 -1319.0766 0 1174898 -1319.0766 -1319.0766 2.6700652e-08 -8.7386613e-09 4.1942139e-08 4.6898478e-08 -1319.0766 0 Loop time of 1.61354 on 1 procs for 477 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.07656194 -1319.07661213 -1319.07661213 Force two-norm initial, final = 0.331146 1.53625e-10 Force max component initial, final = 0.308467 4.75636e-11 Final line search alpha, max atom move = 1 4.75636e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3606 | 1.3606 | 1.3606 | 0.0 | 84.32 Neigh | 0.073856 | 0.073856 | 0.073856 | 0.0 | 4.58 Comm | 0.043847 | 0.043847 | 0.043847 | 0.0 | 2.72 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.05 Other | | 0.1344 | | | 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: 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 = 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 : 1174898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174898 -1319.2084 -1319.2084 -693.66149 325.87358 -409.48875 -1997.3693 -1319.2084 0 1174900 -1319.2085 -1319.2085 -304.72807 -510.65532 -396.47384 -7.0550392 -1319.2085 0 1175000 -1319.2105 -1319.2105 -14.146078 -7.8796948 -45.243531 10.684992 -1319.2105 0 1175100 -1319.2105 -1319.2105 -1.9590475 -3.057842 -0.36414962 -2.4551508 -1319.2105 0 1175200 -1319.2105 -1319.2105 0.33137993 1.2107734 -1.8898382 1.6732046 -1319.2105 0 1175300 -1319.2105 -1319.2105 -0.0019677388 -0.045111734 -0.01569004 0.054898557 -1319.2105 0 1175387 -1319.2105 -1319.2105 0.017122405 0.014135908 0.020230519 0.017000787 -1319.2105 0 Loop time of 1.92129 on 1 procs for 489 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.20835566 -1319.21054254 -1319.21054254 Force two-norm initial, final = 2.17442 3.04236e-05 Force max component initial, final = 2.02567 2.05156e-05 Final line search alpha, max atom move = 1 2.05156e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.303 | 1.303 | 1.303 | 0.0 | 67.82 Neigh | 0.34574 | 0.34574 | 0.34574 | 0.0 | 18.00 Comm | 0.064287 | 0.064287 | 0.064287 | 0.0 | 3.35 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.04 Other | | 0.2073 | | | 10.79 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: 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 = 134 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175387 -1319.449 -1319.449 -1152.5411 670.30714 -663.18651 -3464.7441 -1319.449 0 1175400 -1319.4548 -1319.4548 42.556634 -155.80796 77.268243 206.20962 -1319.4548 0 1175500 -1319.456 -1319.456 -58.762746 -106.21523 -80.594433 10.521426 -1319.456 0 1175600 -1319.4561 -1319.4561 -3.9444436 4.6903686 -15.605729 -0.91797028 -1319.4561 0 1175700 -1319.4561 -1319.4561 -0.57715788 -9.3981073 7.6765316 -0.0098979725 -1319.4561 0 1175800 -1319.4561 -1319.4561 0.2759097 0.49791586 0.23345398 0.096359264 -1319.4561 0 1175900 -1319.4561 -1319.4561 -0.011249499 -0.014023953 -0.026960491 0.0072359473 -1319.4561 0 1176000 -1319.4561 -1319.4561 -0.011911716 -0.0072761411 -0.015840576 -0.01261843 -1319.4561 0 1176100 -1319.4561 -1319.4561 -2.2187519e-06 -0.00026962175 -0.00031465463 0.00057762013 -1319.4561 0 1176200 -1319.4561 -1319.4561 3.2891641e-08 2.5163836e-08 1.3611108e-07 -6.2599988e-08 -1319.4561 0 1176202 -1319.4561 -1319.4561 3.8354761e-07 -6.5734568e-07 4.8695202e-07 1.3210365e-06 -1319.4561 0 Loop time of 2.96035 on 1 procs for 815 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.44899925 -1319.45605863 -1319.45605863 Force two-norm initial, final = 3.79113 1.58041e-09 Force max component initial, final = 3.51355 1.33967e-09 Final line search alpha, max atom move = 1 1.33967e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2964 | 2.2964 | 2.2964 | 0.0 | 77.57 Neigh | 0.20996 | 0.20996 | 0.20996 | 0.0 | 7.09 Comm | 0.087902 | 0.087902 | 0.087902 | 0.0 | 2.97 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.04 Other | | 0.3646 | | | 12.31 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: 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 = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176202 -1319.794 -1319.794 -1716.7752 874.25098 -1057.0601 -4967.5164 -1319.794 0 1176300 -1319.8084 -1319.8084 19.002868 69.819149 1.992883 -14.803428 -1319.8084 0 1176400 -1319.8085 -1319.8085 17.669398 26.781268 28.321704 -2.094777 -1319.8085 0 1176500 -1319.8085 -1319.8085 0.75639959 0.84676301 0.62861121 0.79382456 -1319.8085 0 1176590 -1319.8085 -1319.8085 0.30279626 0.21962022 0.082193518 0.60657504 -1319.8085 0 Loop time of 1.76177 on 1 procs for 388 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 = -1319.79398222 -1319.80852043 -1319.80852043 Force two-norm initial, final = 5.43583 0.000807035 Force max component initial, final = 5.03679 0.000615046 Final line search alpha, max atom move = 1 0.000615046 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0683 | 1.0683 | 1.0683 | 0.0 | 60.64 Neigh | 0.44891 | 0.44891 | 0.44891 | 0.0 | 25.48 Comm | 0.051703 | 0.051703 | 0.051703 | 0.0 | 2.93 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.04 Other | | 0.1921 | | | 10.90 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: 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 = 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 : 1176590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176590 -1320.2344 -1320.2344 -2161.7228 1139.2454 -1395.9736 -6228.4404 -1320.2344 0 1176600 -1320.253 -1320.253 659.96441 2150.2244 -724.36066 554.02952 -1320.253 0 1176700 -1320.2575 -1320.2575 123.3099 291.36905 -66.262154 144.82282 -1320.2575 0 1176800 -1320.2577 -1320.2577 7.1092296 8.9579767 4.051291 8.318421 -1320.2577 0 1176900 -1320.2577 -1320.2577 1.1139276 1.3393712 0.95485836 1.0475531 -1320.2577 0 1176994 -1320.2577 -1320.2577 -0.034272248 0.1641932 -0.1739727 -0.093037245 -1320.2577 0 Loop time of 1.66929 on 1 procs for 404 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 = -1320.23440589 -1320.25767635 -1320.25767635 Force two-norm initial, final = 6.83793 0.000374143 Force max component initial, final = 6.314 0.000176324 Final line search alpha, max atom move = 1 0.000176324 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0788 | 1.0788 | 1.0788 | 0.0 | 64.63 Neigh | 0.3969 | 0.3969 | 0.3969 | 0.0 | 23.78 Comm | 0.063844 | 0.063844 | 0.063844 | 0.0 | 3.82 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.04 Other | | 0.129 | | | 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: 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 = 158 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 : 1176994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176994 -1320.7525 -1320.7525 -2478.0426 1352.7851 -1702.0431 -7084.8699 -1320.7525 0 1177000 -1320.7739 -1320.7739 244.57302 191.00705 -3.7930151 546.50501 -1320.7739 0 1177100 -1320.7839 -1320.7839 -360.78489 -190.69979 -193.99587 -697.659 -1320.7839 0 1177200 -1320.7839 -1320.7839 31.462788 6.7621992 51.563389 36.062775 -1320.7839 0 1177300 -1320.7839 -1320.7839 -0.43166033 -3.3666938 -1.7600513 3.8317641 -1320.7839 0 1177400 -1320.7839 -1320.7839 3.09156 2.1451124 4.9083595 2.2212081 -1320.7839 0 1177500 -1320.7839 -1320.7839 -0.017857697 -0.011616321 -0.016805653 -0.025151117 -1320.7839 0 1177600 -1320.7839 -1320.7839 -0.0013733968 0.00024094323 -0.0027785872 -0.0015825464 -1320.7839 0 1177700 -1320.7839 -1320.7839 1.4897777e-06 9.897892e-07 1.381765e-06 2.097779e-06 -1320.7839 0 1177751 -1320.7839 -1320.7839 -1.824724e-07 -2.6475628e-08 -6.4142728e-07 1.2048571e-07 -1320.7839 0 Loop time of 2.95356 on 1 procs for 757 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.75245872 -1320.78394299 -1320.78394299 Force two-norm initial, final = 7.82164 6.70984e-10 Force max component initial, final = 7.18036 6.49919e-10 Final line search alpha, max atom move = 1 6.49919e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0436 | 2.0436 | 2.0436 | 0.0 | 69.19 Neigh | 0.55722 | 0.55722 | 0.55722 | 0.0 | 18.87 Comm | 0.10246 | 0.10246 | 0.10246 | 0.0 | 3.47 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.04 Other | | 0.2488 | | | 8.42 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: 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 = 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 : 1177751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177751 -1321.3144 -1321.3144 -2626.9443 1644.4186 -1962.3569 -7562.8945 -1321.3144 0 1177800 -1321.3481 -1321.3481 92.258353 50.532567 89.099628 137.14286 -1321.3481 0 1177900 -1321.3503 -1321.3503 -7.914221 -143.91919 -61.784817 181.96135 -1321.3503 0 1178000 -1321.3503 -1321.3503 6.430915 -25.962605 43.415148 1.8402022 -1321.3503 0 1178100 -1321.3503 -1321.3503 1.6548879 3.6010343 2.3169538 -0.95332435 -1321.3503 0 1178200 -1321.3503 -1321.3503 0.021837549 0.03597347 -0.039064792 0.068603971 -1321.3503 0 1178300 -1321.3503 -1321.3503 -0.048470441 -0.063293861 -0.095372377 0.013254914 -1321.3503 0 1178400 -1321.3503 -1321.3503 0.0035741826 -0.013481827 0.045570314 -0.021365939 -1321.3503 0 1178500 -1321.3503 -1321.3503 -0.0029420168 0.0034671648 -0.0095265631 -0.002766652 -1321.3503 0 1178582 -1321.3503 -1321.3503 -1.5334959e-06 -1.3005913e-06 -1.4247052e-06 -1.8751912e-06 -1321.3503 0 Loop time of 3.2938 on 1 procs for 831 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.31435798 -1321.35029562 -1321.35029562 Force two-norm initial, final = 8.41858 3.74623e-09 Force max component initial, final = 7.66258 1.90002e-09 Final line search alpha, max atom move = 1 1.90002e-09 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.333 | 2.333 | 2.333 | 0.0 | 70.83 Neigh | 0.48267 | 0.48267 | 0.48267 | 0.0 | 14.65 Comm | 0.14315 | 0.14315 | 0.14315 | 0.0 | 4.35 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.04 Other | | 0.3334 | | | 10.12 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: 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 = 244 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 : 1178582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178582 -1321.859 -1321.859 -2436.6286 1930.8734 -2169.9627 -7070.7966 -1321.859 0 1178600 -1321.8873 -1321.8873 -150.88984 348.37753 -658.19041 -142.85663 -1321.8873 0 1178700 -1321.8915 -1321.8915 -41.646197 -45.718882 -15.479508 -63.7402 -1321.8915 0 1178800 -1321.8917 -1321.8917 1.0895539 -14.671732 11.103086 6.8373078 -1321.8917 0 1178900 -1321.8917 -1321.8917 -2.6204802 -2.9534665 -4.6247568 -0.28321735 -1321.8917 0 1179000 -1321.8917 -1321.8917 -0.049734985 0.19273859 -0.3327297 -0.009213851 -1321.8917 0 1179100 -1321.8917 -1321.8917 0.072077091 0.079846421 0.062845806 0.073539047 -1321.8917 0 1179200 -1321.8917 -1321.8917 0.04864175 -0.0042371585 0.12963449 0.020527921 -1321.8917 0 1179291 -1321.8917 -1321.8917 0.027955253 0.22840679 -0.21604887 0.071507839 -1321.8917 0 Loop time of 1.51435 on 1 procs for 709 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.85904825 -1321.89174463 -1321.89174463 Force two-norm initial, final = 8.05678 0.000334921 Force max component initial, final = 7.16181 0.000231241 Final line search alpha, max atom move = 1 0.000231241 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0313 | 1.0313 | 1.0313 | 0.0 | 68.10 Neigh | 0.29547 | 0.29547 | 0.29547 | 0.0 | 19.51 Comm | 0.0545 | 0.0545 | 0.0545 | 0.0 | 3.60 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.07 Other | | 0.1318 | | | 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: 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 = 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 : 1179291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179291 -1322.2926 -1322.2926 -1942.0839 2088.5183 -2300.8101 -5613.9599 -1322.2926 0 1179300 -1322.3083 -1322.3083 -1815.4517 81.046211 -4425.3991 -1102.002 -1322.3083 0 1179400 -1322.3128 -1322.3128 131.11239 209.58457 -54.7482 238.5008 -1322.3128 0 1179500 -1322.3129 -1322.3129 -6.7711169 -8.6427478 -5.0471642 -6.6234388 -1322.3129 0 1179600 -1322.3129 -1322.3129 3.0286165 3.7267936 0.80254589 4.5565099 -1322.3129 0 1179700 -1322.3129 -1322.3129 0.55199568 0.89900846 -0.28908293 1.0460615 -1322.3129 0 1179800 -1322.3129 -1322.3129 0.0068967014 0.0049188606 0.0034851329 0.012286111 -1322.3129 0 1179804 -1322.3129 -1322.3129 0.0092206557 0.012225738 0.0073979426 0.0080382863 -1322.3129 0 Loop time of 1.20006 on 1 procs for 513 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.29261485 -1322.3129049 -1322.3129049 Force two-norm initial, final = 6.73146 2.57389e-05 Force max component initial, final = 5.68464 1.23745e-05 Final line search alpha, max atom move = 1 1.23745e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82826 | 0.82826 | 0.82826 | 0.0 | 69.02 Neigh | 0.24889 | 0.24889 | 0.24889 | 0.0 | 20.74 Comm | 0.041764 | 0.041764 | 0.041764 | 0.0 | 3.48 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.06 Other | | 0.08031 | | | 6.69 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: 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 = 174 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 : 1179804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179804 -1322.4928 -1322.4928 -839.89315 2246.8558 -2211.3142 -2555.2211 -1322.4928 0 1179900 -1322.4972 -1322.4972 41.430824 -7.636109 179.79462 -47.866037 -1322.4972 0 1180000 -1322.4973 -1322.4973 -2.6576076 -3.0266897 -2.5055304 -2.4406026 -1322.4973 0 1180100 -1322.4973 -1322.4973 -0.33460883 -0.97896986 -1.3565656 1.3317089 -1322.4973 0 1180200 -1322.4973 -1322.4973 0.002862851 0.014486179 0.0090376537 -0.01493528 -1322.4973 0 1180300 -1322.4973 -1322.4973 6.3641143e-05 -2.746078e-05 0.00016584437 5.2539839e-05 -1322.4973 0 1180371 -1322.4973 -1322.4973 -1.4259328e-07 1.1207115e-06 -3.1205486e-07 -1.2364365e-06 -1322.4973 0 Loop time of 1.26866 on 1 procs for 567 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.49278838 -1322.49726819 -1322.49726819 Force two-norm initial, final = 4.18673 8.36539e-09 Force max component initial, final = 2.58685 2.06498e-09 Final line search alpha, max atom move = 1 2.06498e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9742 | 0.9742 | 0.9742 | 0.0 | 76.79 Neigh | 0.13003 | 0.13003 | 0.13003 | 0.0 | 10.25 Comm | 0.041816 | 0.041816 | 0.041816 | 0.0 | 3.30 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.06 Other | | 0.1216 | | | 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: 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 = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180371 -1322.3485 -1322.3485 752.68054 2227.4267 -1902.6694 1933.2843 -1322.3485 0 1180400 -1322.3507 -1322.3507 118.63251 27.176485 323.93257 4.7884752 -1322.3507 0 1180500 -1322.3509 -1322.3509 3.0594837 1.8732636 4.5100161 2.7951713 -1322.3509 0 1180600 -1322.3509 -1322.3509 -0.45792853 -0.50614695 -0.44268597 -0.42495267 -1322.3509 0 1180700 -1322.3509 -1322.3509 -0.75369109 -2.5183637 1.6107673 -1.3534769 -1322.3509 0 1180800 -1322.3509 -1322.3509 0.14769845 0.088067851 0.22385713 0.13117037 -1322.3509 0 1180900 -1322.3509 -1322.3509 0.0041922658 -0.0093413799 0.017678505 0.0042396725 -1322.3509 0 1181000 -1322.3509 -1322.3509 1.2833337e-05 1.9488435e-05 5.1414201e-05 -3.2402625e-05 -1322.3509 0 1181100 -1322.3509 -1322.3509 5.6235194e-07 1.9979647e-07 1.6178407e-06 -1.3058132e-07 -1322.3509 0 1181162 -1322.3509 -1322.3509 -2.4767309e-07 -6.2972454e-07 -7.4228424e-07 6.2898952e-07 -1322.3509 0 Loop time of 1.60402 on 1 procs for 791 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.34845241 -1322.3509324 -1322.3509324 Force two-norm initial, final = 3.60519 1.1874e-09 Force max component initial, final = 2.2548 7.5157e-10 Final line search alpha, max atom move = 1 7.5157e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2619 | 1.2619 | 1.2619 | 0.0 | 78.67 Neigh | 0.11219 | 0.11219 | 0.11219 | 0.0 | 6.99 Comm | 0.067967 | 0.067967 | 0.067967 | 0.0 | 4.24 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.02 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.08 Other | | 0.1604 | | | 10.00 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: 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 = 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 : 1181162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181162 -1321.8282 -1321.8282 2553.3462 1974.9463 -1409.7003 7094.7926 -1321.8282 0 1181200 -1321.8546 -1321.8546 556.75743 576.09839 -33.991805 1128.1657 -1321.8546 0 1181300 -1321.8565 -1321.8565 4.3829082 9.3973553 -104.16386 107.91523 -1321.8565 0 1181400 -1321.8566 -1321.8566 -7.6003117 -26.216717 -8.7942835 12.210065 -1321.8566 0 1181500 -1321.8566 -1321.8566 -2.5816284 1.8077107 -5.4744531 -4.0781427 -1321.8566 0 1181600 -1321.8566 -1321.8566 -0.16058747 -0.41431828 0.19698317 -0.26442731 -1321.8566 0 1181700 -1321.8566 -1321.8566 -0.12223422 -0.073302011 -0.11815371 -0.17524693 -1321.8566 0 1181800 -1321.8566 -1321.8566 0.26901008 0.32961768 0.34171331 0.13569925 -1321.8566 0 1181900 -1321.8566 -1321.8566 -0.95504002 -0.34957269 -1.3116311 -1.2039163 -1321.8566 0 1182000 -1321.8566 -1321.8566 0.0026622072 0.0024646035 0.0016305098 0.0038915082 -1321.8566 0 1182100 -1321.8566 -1321.8566 2.5270652e-06 2.2427023e-05 1.6712694e-06 -1.6517097e-05 -1321.8566 0 1182189 -1321.8566 -1321.8566 -1.6073481e-06 -2.9114539e-06 6.728221e-07 -2.5834124e-06 -1321.8566 0 Loop time of 1.8995 on 1 procs for 1027 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.82824602 -1321.85656501 -1321.85656501 Force two-norm initial, final = 7.91459 4.33725e-09 Force max component initial, final = 7.18251 2.94808e-09 Final line search alpha, max atom move = 1 2.94808e-09 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4503 | 1.4503 | 1.4503 | 0.0 | 76.35 Neigh | 0.20443 | 0.20443 | 0.20443 | 0.0 | 10.76 Comm | 0.073506 | 0.073506 | 0.073506 | 0.0 | 3.87 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.02 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.07 Other | | 0.1695 | | | 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: 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 = 190 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 : 1182189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182189 -1321.0159 -1321.0159 4139.9781 1551.8999 -845.79163 11713.826 -1321.0159 0 1182200 -1321.0741 -1321.0741 -581.85456 -353.23608 -522.76036 -869.56722 -1321.0741 0 1182300 -1321.0879 -1321.0879 -20.511049 5.9844497 -36.458727 -31.058871 -1321.0879 0 1182400 -1321.0881 -1321.0881 -3.0248429 -2.2388947 -4.9455581 -1.8900759 -1321.0881 0 1182500 -1321.0881 -1321.0881 9.7194071 -11.250235 27.114629 13.293827 -1321.0881 0 1182600 -1321.0881 -1321.0881 -0.18993457 -1.4775515 2.2274076 -1.3196598 -1321.0881 0 1182645 -1321.0881 -1321.0881 0.142079 0.58423347 0.084839003 -0.24283546 -1321.0881 0 Loop time of 1.84153 on 1 procs for 456 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.01585506 -1321.08811302 -1321.08811302 Force two-norm initial, final = 12.5414 0.000681439 Force max component initial, final = 11.8616 0.000591874 Final line search alpha, max atom move = 1 0.000591874 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1229 | 1.1229 | 1.1229 | 0.0 | 60.98 Neigh | 0.44718 | 0.44718 | 0.44718 | 0.0 | 24.28 Comm | 0.10749 | 0.10749 | 0.10749 | 0.0 | 5.84 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.04 Other | | 0.1631 | | | 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: 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 = 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 : 1182645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182645 -1320.0574 -1320.0574 5061.637 871.26952 -449.81819 14763.46 -1320.0574 0 1182700 -1320.1623 -1320.1623 28.818611 -281.92191 317.6499 50.727837 -1320.1623 0 1182800 -1320.1662 -1320.1662 -38.315089 1.225764 -169.15607 52.985039 -1320.1662 0 1182900 -1320.1662 -1320.1662 3.8142528 1.7349208 1.5266286 8.1812088 -1320.1662 0 1183000 -1320.1662 -1320.1662 1.3693573 5.7843785 0.43501274 -2.1113193 -1320.1662 0 1183100 -1320.1662 -1320.1662 -0.077340941 -0.30956543 -1.1814666 1.2590092 -1320.1662 0 1183200 -1320.1662 -1320.1662 0.0023241065 0.0031346333 -0.0014507177 0.0052884039 -1320.1662 0 1183300 -1320.1662 -1320.1662 0.00081071463 0.00044287408 0.0014571575 0.0005321123 -1320.1662 0 1183336 -1320.1662 -1320.1662 0.0013281895 0.00072283067 0.0020397685 0.0012219692 -1320.1662 0 Loop time of 2.71964 on 1 procs for 691 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 = -1320.05742186 -1320.16622437 -1320.16622437 Force two-norm initial, final = 15.6627 2.54155e-06 Force max component initial, final = 14.9557 2.06734e-06 Final line search alpha, max atom move = 1 2.06734e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.855 | 1.855 | 1.855 | 0.0 | 68.21 Neigh | 0.4381 | 0.4381 | 0.4381 | 0.0 | 16.11 Comm | 0.1236 | 0.1236 | 0.1236 | 0.0 | 4.54 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.01 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.04 Other | | 0.3015 | | | 11.08 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 = 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 : 1183336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183336 -1319.0793 -1319.0793 5367.0616 259.25993 -79.217574 15921.142 -1319.0793 0 1183400 -1319.2 -1319.2 451.89479 100.774 744.12199 510.78838 -1319.2 0 1183500 -1319.2026 -1319.2026 -5.2324175 -2.9512484 18.31192 -31.057924 -1319.2026 0 1183600 -1319.2027 -1319.2027 7.8035985 7.7070452 5.2352894 10.468461 -1319.2027 0 1183700 -1319.2027 -1319.2027 -9.1009891 -14.007231 -4.6830133 -8.6127233 -1319.2027 0 1183800 -1319.2027 -1319.2027 0.20911742 -0.98707266 1.7842602 -0.16983529 -1319.2027 0 1183900 -1319.2027 -1319.2027 0.027001511 0.19967525 -0.22224754 0.10357682 -1319.2027 0 1184000 -1319.2027 -1319.2027 -0.35893222 0.16880194 -0.78463195 -0.46096665 -1319.2027 0 1184100 -1319.2027 -1319.2027 0.0053977091 0.0011953784 -0.0087911963 0.023788945 -1319.2027 0 1184200 -1319.2027 -1319.2027 0.067655157 0.016944037 0.06019793 0.1258235 -1319.2027 0 1184300 -1319.2027 -1319.2027 0.0049211651 0.0049343627 0.0024553807 0.0073737518 -1319.2027 0 1184400 -1319.2027 -1319.2027 2.6941951e-05 0.00089493373 0.0010454869 -0.0018595948 -1319.2027 0 1184469 -1319.2027 -1319.2027 -2.8460149e-07 2.1246165e-06 -2.5310543e-06 -4.4736675e-07 -1319.2027 0 Loop time of 4.13916 on 1 procs for 1133 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.07930841 -1319.20270038 -1319.20270038 Force two-norm initial, final = 16.8547 3.98135e-09 Force max component initial, final = 16.1366 2.5666e-09 Final line search alpha, max atom move = 1 2.5666e-09 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1582 | 3.1582 | 3.1582 | 0.0 | 76.30 Neigh | 0.39824 | 0.39824 | 0.39824 | 0.0 | 9.62 Comm | 0.15119 | 0.15119 | 0.15119 | 0.0 | 3.65 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.01 Modify | 0.0020058 | 0.0020058 | 0.0020058 | 0.0 | 0.05 Other | | 0.4291 | | | 10.37 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: 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 = 199 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 : 1184469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184469 -1318.1572 -1318.1572 5235.3237 -180.14884 111.35619 15774.764 -1318.1572 0 1184500 -1318.2696 -1318.2696 -623.4256 -629.58528 -635.62805 -605.06346 -1318.2696 0 1184600 -1318.2758 -1318.2758 4.9047613 10.184778 -4.3107175 8.8402235 -1318.2758 0 1184700 -1318.2758 -1318.2758 -3.1982324 7.7181653 -4.5833606 -12.729502 -1318.2758 0 1184800 -1318.2759 -1318.2759 -1.0300109 -0.2517613 -2.1417995 -0.69647186 -1318.2759 0 1184900 -1318.2759 -1318.2759 0.12408191 0.034022784 1.1319598 -0.79373687 -1318.2759 0 1185000 -1318.2759 -1318.2759 -0.41100065 -1.2321844 0.13877715 -0.13959468 -1318.2759 0 1185100 -1318.2759 -1318.2759 1.1476215 1.5651239 0.7044636 1.1732769 -1318.2759 0 1185200 -1318.2759 -1318.2759 -0.091110056 -0.16478964 0.086463104 -0.19500363 -1318.2759 0 1185300 -1318.2759 -1318.2759 -0.038983938 -0.044571416 -0.039668054 -0.032712343 -1318.2759 0 1185400 -1318.2759 -1318.2759 -2.8987812e-05 -0.00010840073 -0.00010040348 0.00012184078 -1318.2759 0 1185403 -1318.2759 -1318.2759 2.8145436e-05 0.00012173848 0.00014175479 -0.00017905696 -1318.2759 0 Loop time of 2.90711 on 1 procs for 934 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.15716536 -1318.27586142 -1318.27586142 Force two-norm initial, final = 16.6867 4.8027e-07 Force max component initial, final = 15.9971 1.81571e-07 Final line search alpha, max atom move = 1 1.81571e-07 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0759 | 2.0759 | 2.0759 | 0.0 | 71.41 Neigh | 0.44461 | 0.44461 | 0.44461 | 0.0 | 15.29 Comm | 0.078662 | 0.078662 | 0.078662 | 0.0 | 2.71 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.01 Modify | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.05 Other | | 0.3062 | | | 10.53 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: 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 = 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 : 1185403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185403 -1317.3267 -1317.3267 4832.5801 -490.21837 212.86521 14775.093 -1317.3267 0 1185500 -1317.429 -1317.429 -535.55752 -962.97526 -518.0261 -125.6712 -1317.429 0 1185600 -1317.4296 -1317.4296 -12.840244 -6.0268254 -28.883817 -3.6100901 -1317.4296 0 1185700 -1317.4296 -1317.4296 2.1302786 2.867518 1.5883248 1.9349931 -1317.4296 0 1185800 -1317.4296 -1317.4296 1.134833 -4.231526 -38.243055 45.87908 -1317.4296 0 1185900 -1317.4296 -1317.4296 0.10879452 -0.36779785 0.090930269 0.60325115 -1317.4296 0 1186000 -1317.4296 -1317.4296 -1.9425045 -5.4287454 -1.0269405 0.62817255 -1317.4296 0 1186100 -1317.4296 -1317.4296 0.094230183 0.43163997 0.14839783 -0.29734726 -1317.4296 0 1186109 -1317.4296 -1317.4296 0.0037354269 0.012502191 -7.9341314e-05 -0.0012165687 -1317.4296 0 Loop time of 2.0527 on 1 procs for 706 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.32673129 -1317.42960654 -1317.42960654 Force two-norm initial, final = 15.6225 6.69539e-05 Force max component initial, final = 14.9917 1.35542e-05 Final line search alpha, max atom move = 1 1.35542e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3559 | 1.3559 | 1.3559 | 0.0 | 66.06 Neigh | 0.41175 | 0.41175 | 0.41175 | 0.0 | 20.06 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 5.43 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.06 Other | | 0.1722 | | | 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: 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 = 203 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 : 1186109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186109 -1317.6574 -1317.6574 -1155.5833 -269.64969 381.18693 -3578.2871 -1317.6574 0 1186200 -1317.6647 -1317.6647 -10.502648 -6.1670606 -14.47126 -10.869624 -1317.6647 0 1186300 -1317.6647 -1317.6647 -8.3549047 18.637215 -1.6178417 -42.084087 -1317.6647 0 1186400 -1317.6647 -1317.6647 -1.5251442 -1.5008289 -3.1564319 0.081828375 -1317.6647 0 1186496 -1317.6647 -1317.6647 -0.10680594 0.0051476158 -0.1739539 -0.15161153 -1317.6647 0 Loop time of 0.730852 on 1 procs for 387 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 = -1317.65738494 -1317.66474372 -1317.66474372 Force two-norm initial, final = 3.81336 0.000242969 Force max component initial, final = 3.63271 0.000176569 Final line search alpha, max atom move = 1 0.000176569 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50422 | 0.50422 | 0.50422 | 0.0 | 68.99 Neigh | 0.11661 | 0.11661 | 0.11661 | 0.0 | 15.95 Comm | 0.031591 | 0.031591 | 0.031591 | 0.0 | 4.32 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.08 Other | | 0.07776 | | | 10.64 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: 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 = 110 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 : 1186496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186496 -1316.8412 -1316.8412 4286.8979 -638.6541 326.48077 13172.867 -1316.8412 0 1186500 -1316.8671 -1316.8671 -10937.001 -16724.431 -17503.418 1416.8468 -1316.8671 0 1186600 -1316.922 -1316.922 -87.917744 -181.98486 -68.870387 -12.897982 -1316.922 0 1186700 -1316.9223 -1316.9223 18.979432 1.1795911 38.233444 17.52526 -1316.9223 0 1186800 -1316.9223 -1316.9223 -0.61212599 -2.9832835 3.3829204 -2.2360148 -1316.9223 0 1186900 -1316.9223 -1316.9223 2.2608343 1.8514214 1.8002751 3.1308063 -1316.9223 0 1187000 -1316.9223 -1316.9223 0.28849159 0.38939651 0.36832689 0.10775136 -1316.9223 0 1187100 -1316.9223 -1316.9223 -0.13556772 -0.17720514 -0.089140244 -0.14035776 -1316.9223 0 1187200 -1316.9223 -1316.9223 -0.0060526821 -0.0018890026 0.015313121 -0.031582164 -1316.9223 0 1187300 -1316.9223 -1316.9223 -5.6712216e-06 8.8969222e-06 8.2006837e-06 -3.4111271e-05 -1316.9223 0 1187308 -1316.9223 -1316.9223 -7.745191e-08 1.7454703e-06 -1.6021027e-06 -3.7572339e-07 -1316.9223 0 Loop time of 2.06073 on 1 procs for 812 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.84115812 -1316.92231785 -1316.92231785 Force two-norm initial, final = 13.9262 2.85215e-09 Force max component initial, final = 13.3712 1.77274e-09 Final line search alpha, max atom move = 1 1.77274e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4282 | 1.4282 | 1.4282 | 0.0 | 69.31 Neigh | 0.31631 | 0.31631 | 0.31631 | 0.0 | 15.35 Comm | 0.078056 | 0.078056 | 0.078056 | 0.0 | 3.79 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.07 Other | | 0.2365 | | | 11.48 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: 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 = 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 : 1187308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187308 -1316.2261 -1316.2261 3599.2973 -793.90704 319.03215 11272.767 -1316.2261 0 1187400 -1316.2862 -1316.2862 -23.1169 -17.819099 -54.337917 2.8063159 -1316.2862 0 1187500 -1316.2868 -1316.2868 -0.82313329 2.6698339 5.4278076 -10.567041 -1316.2868 0 1187600 -1316.2868 -1316.2868 0.65455107 0.21717841 1.5850386 0.16143616 -1316.2868 0 1187700 -1316.2868 -1316.2868 0.48393375 0.31509888 0.87465636 0.262046 -1316.2868 0 1187800 -1316.2868 -1316.2868 0.2312519 -0.27364395 0.96225564 0.0051440229 -1316.2868 0 1187900 -1316.2868 -1316.2868 0.067515903 0.10842095 0.08092197 0.013204794 -1316.2868 0 1188000 -1316.2868 -1316.2868 -0.19138923 -0.19675458 -0.27276409 -0.10464902 -1316.2868 0 1188100 -1316.2868 -1316.2868 -0.00069929427 -0.0027846444 0.0050854855 -0.0043987239 -1316.2868 0 1188200 -1316.2868 -1316.2868 -1.0148997e-05 -1.9260415e-06 -0.00011985576 9.1334811e-05 -1316.2868 0 1188300 -1316.2868 -1316.2868 -8.9885905e-07 -1.1780676e-06 -1.7493356e-06 2.3082606e-07 -1316.2868 0 1188400 -1316.2868 -1316.2868 6.3189174e-08 -1.1254151e-07 -9.6688909e-08 3.9879794e-07 -1316.2868 0 1188500 -1316.2868 -1316.2868 8.7758999e-10 -7.8866888e-09 1.4268846e-08 -3.7493873e-09 -1316.2868 0 1188503 -1316.2868 -1316.2868 2.8083857e-09 -2.415089e-09 4.1927532e-10 1.0420971e-08 -1316.2868 0 Loop time of 3.19995 on 1 procs for 1195 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.22605503 -1316.2868137 -1316.2868137 Force two-norm initial, final = 11.9379 2.5875e-11 Force max component initial, final = 11.4481 1.05829e-11 Final line search alpha, max atom move = 1 1.05829e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4226 | 2.4226 | 2.4226 | 0.0 | 75.71 Neigh | 0.38095 | 0.38095 | 0.38095 | 0.0 | 11.90 Comm | 0.1405 | 0.1405 | 0.1405 | 0.0 | 4.39 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.01 Modify | 0.0016422 | 0.0016422 | 0.0016422 | 0.0 | 0.05 Other | | 0.2539 | | | 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: 59569 ave 59569 max 59569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59569 Ave neighs/atom = 513.526 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 : 1188503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188503 -1315.7163 -1315.7163 2950.1424 -783.10756 237.94018 9395.5945 -1315.7163 0 1188600 -1315.7591 -1315.7591 103.49893 579.34394 -111.841 -157.00614 -1315.7591 0 1188700 -1315.7591 -1315.7591 15.549436 35.573425 1.3092735 9.7656099 -1315.7591 0 1188800 -1315.7591 -1315.7591 -1.502217 -1.3262803 -1.3352671 -1.8451036 -1315.7591 0 1188900 -1315.7591 -1315.7591 3.160663 4.9644447 -3.8656822 8.3832264 -1315.7591 0 1189000 -1315.7591 -1315.7591 -0.066955482 -0.042054472 0.072290708 -0.23110268 -1315.7591 0 1189100 -1315.7591 -1315.7591 0.0098911887 -0.03688578 0.01318415 0.053375196 -1315.7591 0 1189200 -1315.7591 -1315.7591 -0.014283678 -0.14301085 -0.025912751 0.12607256 -1315.7591 0 1189289 -1315.7591 -1315.7591 0.00033225214 0.010403248 -0.017209924 0.0078034322 -1315.7591 0 Loop time of 2.73329 on 1 procs for 786 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 = -1315.71629206 -1315.75913184 -1315.75913184 Force two-norm initial, final = 9.95662 2.38704e-05 Force max component initial, final = 9.54581 1.74908e-05 Final line search alpha, max atom move = 1 1.74908e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0754 | 2.0754 | 2.0754 | 0.0 | 75.93 Neigh | 0.24092 | 0.24092 | 0.24092 | 0.0 | 8.81 Comm | 0.098893 | 0.098893 | 0.098893 | 0.0 | 3.62 Output | 0.014953 | 0.014953 | 0.014953 | 0.0 | 0.55 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.05 Other | | 0.3019 | | | 11.05 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: 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 = 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 : 1189289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189289 -1315.3097 -1315.3097 2351.0173 -687.21875 214.41805 7525.8525 -1315.3097 0 1189300 -1315.332 -1315.332 -426.26815 -181.82718 -518.49705 -578.48022 -1315.332 0 1189400 -1315.3374 -1315.3374 135.3268 65.336908 176.36758 164.2759 -1315.3374 0 1189500 -1315.3374 -1315.3374 -6.5506351 -7.5361019 -7.4607001 -4.6551034 -1315.3374 0 1189600 -1315.3374 -1315.3374 -2.3277684 1.4353276 -1.5094758 -6.9091569 -1315.3374 0 1189700 -1315.3374 -1315.3374 -0.42746601 -1.1700652 0.74236938 -0.85470219 -1315.3374 0 1189800 -1315.3374 -1315.3374 -0.11986659 -0.28771502 -0.10158002 0.029695265 -1315.3374 0 1189878 -1315.3374 -1315.3374 -0.02339957 -0.018328067 -0.02043705 -0.031433593 -1315.3374 0 Loop time of 2.35602 on 1 procs for 589 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.30965127 -1315.33744704 -1315.33744704 Force two-norm initial, final = 7.97956 5.58437e-05 Force max component initial, final = 7.64898 3.19478e-05 Final line search alpha, max atom move = 1 3.19478e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6187 | 1.6187 | 1.6187 | 0.0 | 68.70 Neigh | 0.42237 | 0.42237 | 0.42237 | 0.0 | 17.93 Comm | 0.092227 | 0.092227 | 0.092227 | 0.0 | 3.91 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.04 Other | | 0.2215 | | | 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: 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 = 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 : 1189878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189878 -1315.002 -1315.002 1794.0027 -529.8482 188.67423 5723.182 -1315.002 0 1189900 -1315.0165 -1315.0165 246.55074 916.60899 -517.71096 340.75419 -1315.0165 0 1190000 -1315.0182 -1315.0182 -83.711654 -121.8199 -20.046185 -109.26888 -1315.0182 0 1190100 -1315.0182 -1315.0182 -1.7776453 -2.1107835 -2.3995921 -0.82256046 -1315.0182 0 1190200 -1315.0182 -1315.0182 -2.4962884 2.0276561 -3.5398488 -5.9766726 -1315.0182 0 1190300 -1315.0182 -1315.0182 0.00075785215 0.79819835 -0.068485452 -0.72743934 -1315.0182 0 1190400 -1315.0182 -1315.0182 -0.0050253792 0.00055187714 0.041737799 -0.057365814 -1315.0182 0 1190500 -1315.0182 -1315.0182 -0.001699412 -0.0029773793 -0.0015663371 -0.00055451976 -1315.0182 0 1190600 -1315.0182 -1315.0182 -0.00089926347 -0.00099212943 -0.00093693242 -0.00076872856 -1315.0182 0 1190700 -1315.0182 -1315.0182 1.9706017e-07 2.1849036e-07 6.2410388e-07 -2.5141374e-07 -1315.0182 0 1190708 -1315.0182 -1315.0182 1.4445504e-07 2.9930247e-06 -1.8239222e-06 -7.3573739e-07 -1315.0182 0 Loop time of 3.12112 on 1 procs for 830 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 = -1315.00203226 -1315.01823407 -1315.01823407 Force two-norm initial, final = 6.06669 3.65408e-09 Force max component initial, final = 5.81855 3.04368e-09 Final line search alpha, max atom move = 1 3.04368e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3344 | 2.3344 | 2.3344 | 0.0 | 74.79 Neigh | 0.35131 | 0.35131 | 0.35131 | 0.0 | 11.26 Comm | 0.12416 | 0.12416 | 0.12416 | 0.0 | 3.98 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.04 Other | | 0.3096 | | | 9.92 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: 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 = 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 : 1190708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190708 -1314.7901 -1314.7901 1218.4133 -402.51731 116.79601 3940.9611 -1314.7901 0 1190800 -1314.7978 -1314.7978 -77.908153 -17.167993 -88.360399 -128.19607 -1314.7978 0 1190900 -1314.7979 -1314.7979 0.68580214 3.0416107 -6.8217151 5.8375108 -1314.7979 0 1191000 -1314.7979 -1314.7979 -1.7183764 -0.64970729 -1.8787811 -2.6266408 -1314.7979 0 1191100 -1314.7979 -1314.7979 0.10087046 -0.086856356 0.11610243 0.2733653 -1314.7979 0 1191200 -1314.7979 -1314.7979 0.16066613 0.0083191548 0.23767564 0.23600359 -1314.7979 0 1191300 -1314.7979 -1314.7979 0.039902482 -0.07821869 0.10034577 0.097580364 -1314.7979 0 1191400 -1314.7979 -1314.7979 0.10022195 -0.045444508 0.12628036 0.21982999 -1314.7979 0 1191500 -1314.7979 -1314.7979 -0.056757737 -0.061752857 -0.081141958 -0.027378396 -1314.7979 0 1191600 -1314.7979 -1314.7979 -8.07889e-05 -0.00013104777 0.00015088756 -0.00026220649 -1314.7979 0 1191700 -1314.7979 -1314.7979 -0.00010442694 -0.0001596422 -0.0001197703 -3.3868309e-05 -1314.7979 0 1191758 -1314.7979 -1314.7979 -1.3777805e-06 2.845526e-06 -1.697054e-07 -6.809162e-06 -1314.7979 0 Loop time of 3.78104 on 1 procs for 1050 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 = -1314.79013681 -1314.79791643 -1314.79791643 Force two-norm initial, final = 4.17941 8.15143e-09 Force max component initial, final = 4.00757 6.92425e-09 Final line search alpha, max atom move = 1 6.92425e-09 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8407 | 2.8407 | 2.8407 | 0.0 | 75.13 Neigh | 0.42664 | 0.42664 | 0.42664 | 0.0 | 11.28 Comm | 0.12164 | 0.12164 | 0.12164 | 0.0 | 3.22 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.01 Modify | 0.0016885 | 0.0016885 | 0.0016885 | 0.0 | 0.04 Other | | 0.39 | | | 10.32 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: 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 = 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 : 1191758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191758 -1314.6709 -1314.6709 697.51977 -183.81743 55.390707 2220.986 -1314.6709 0 1191800 -1314.6733 -1314.6733 -77.16816 31.027679 174.10897 -436.64113 -1314.6733 0 1191900 -1314.6734 -1314.6734 -7.6173208 -9.3957085 -37.922189 24.465935 -1314.6734 0 1192000 -1314.6734 -1314.6734 -1.5149486 -0.76493801 -0.95077943 -2.8291283 -1314.6734 0 1192100 -1314.6734 -1314.6734 2.1455248 4.6594001 4.2560654 -2.478891 -1314.6734 0 1192178 -1314.6734 -1314.6734 -0.14182713 -0.018378526 -0.12020728 -0.28689557 -1314.6734 0 Loop time of 1.6203 on 1 procs for 420 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.67094565 -1314.67344046 -1314.67344046 Force two-norm initial, final = 2.3501 0.000338398 Force max component initial, final = 2.25889 0.000291793 Final line search alpha, max atom move = 1 0.000291793 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.123 | 1.123 | 1.123 | 0.0 | 69.31 Neigh | 0.22841 | 0.22841 | 0.22841 | 0.0 | 14.10 Comm | 0.10673 | 0.10673 | 0.10673 | 0.0 | 6.59 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.04 Other | | 0.1613 | | | 9.96 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: 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 = 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 : 1192178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192178 -1314.644 -1314.644 172.48536 -35.142691 27.63488 524.9639 -1314.644 0 1192200 -1314.6441 -1314.6441 -11.295997 -8.7688966 5.6296251 -30.74872 -1314.6441 0 1192300 -1314.6441 -1314.6441 -2.2252399 -6.6169651 9.823802 -9.8825567 -1314.6441 0 1192400 -1314.6441 -1314.6441 -0.010578627 0.28915288 -0.030537898 -0.29035086 -1314.6441 0 1192500 -1314.6441 -1314.6441 0.013017788 0.039019085 -0.064605948 0.064640228 -1314.6441 0 1192600 -1314.6441 -1314.6441 -0.0094823267 -0.011215739 -0.014348982 -0.0028822589 -1314.6441 0 1192700 -1314.6441 -1314.6441 -0.00056940746 -0.00039443545 -0.00051669541 -0.00079709151 -1314.6441 0 1192753 -1314.6441 -1314.6441 2.2062231e-05 5.1599478e-05 -1.7167133e-07 1.4758886e-05 -1314.6441 0 Loop time of 2.12302 on 1 procs for 575 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 = -1314.64400319 -1314.64414671 -1314.64414671 Force two-norm initial, final = 0.555754 8.38074e-08 Force max component initial, final = 0.533974 5.24863e-08 Final line search alpha, max atom move = 1 5.24863e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5578 | 1.5578 | 1.5578 | 0.0 | 73.38 Neigh | 0.20001 | 0.20001 | 0.20001 | 0.0 | 9.42 Comm | 0.083206 | 0.083206 | 0.083206 | 0.0 | 3.92 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.04 Other | | 0.2809 | | | 13.23 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: 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 = 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 : 1192753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192753 -1314.7083 -1314.7083 -315.04656 127.14238 13.49849 -1085.7806 -1314.7083 0 1192800 -1314.7089 -1314.7089 -46.117801 -120.48218 26.076502 -43.947723 -1314.7089 0 1192900 -1314.709 -1314.709 1.5636786 1.1100551 1.0306654 2.5503152 -1314.709 0 1193000 -1314.709 -1314.709 0.032090273 0.067284736 -0.012925391 0.041911474 -1314.709 0 1193100 -1314.709 -1314.709 0.09093006 0.076424415 0.065041852 0.13132391 -1314.709 0 1193200 -1314.709 -1314.709 -3.8869492e-05 0.00011466927 -9.7809493e-05 -0.00013346826 -1314.709 0 1193223 -1314.709 -1314.709 -8.0383034e-07 4.9788744e-06 -5.2670848e-06 -2.1232807e-06 -1314.709 0 Loop time of 1.84829 on 1 procs for 470 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.70833704 -1314.70897226 -1314.70897226 Force two-norm initial, final = 1.15401 1.1242e-08 Force max component initial, final = 1.10444 5.35738e-09 Final line search alpha, max atom move = 1 5.35738e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3005 | 1.3005 | 1.3005 | 0.0 | 70.36 Neigh | 0.22733 | 0.22733 | 0.22733 | 0.0 | 12.30 Comm | 0.086707 | 0.086707 | 0.086707 | 0.0 | 4.69 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.016924 | 0.016924 | 0.016924 | 0.0 | 0.92 Other | | 0.2167 | | | 11.72 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: 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 = 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 : 1193223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193223 -1314.8645 -1314.8645 -801.83415 326.87429 -44.308129 -2688.0686 -1314.8645 0 1193300 -1314.8683 -1314.8683 -35.329798 -130.18107 66.196643 -42.00497 -1314.8683 0 1193400 -1314.8684 -1314.8684 -2.5974888 -3.8624784 -1.5641598 -2.3658282 -1314.8684 0 1193500 -1314.8684 -1314.8684 -1.6925678 -4.5859676 -0.89990957 0.40817374 -1314.8684 0 1193600 -1314.8684 -1314.8684 -0.34517746 2.0613623 -0.68416871 -2.412726 -1314.8684 0 1193700 -1314.8684 -1314.8684 0.0021528654 0.0030126083 0.0053022235 -0.0018562357 -1314.8684 0 1193800 -1314.8684 -1314.8684 2.21173e-05 0.00017230532 6.2880463e-05 -0.00016883388 -1314.8684 0 1193900 -1314.8684 -1314.8684 2.8080672e-06 5.5166164e-06 6.8488177e-06 -3.9412324e-06 -1314.8684 0 1194000 -1314.8684 -1314.8684 -2.6021165e-08 -7.0975584e-09 -1.6267044e-08 -5.4698895e-08 -1314.8684 0 1194065 -1314.8684 -1314.8684 -2.3460933e-08 -2.8579384e-08 -6.6529635e-09 -3.5150452e-08 -1314.8684 0 Loop time of 3.03767 on 1 procs for 842 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.86450316 -1314.86840459 -1314.86840459 Force two-norm initial, final = 2.85584 6.58301e-11 Force max component initial, final = 2.73414 3.5753e-11 Final line search alpha, max atom move = 1 3.5753e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3683 | 2.3683 | 2.3683 | 0.0 | 77.96 Neigh | 0.24387 | 0.24387 | 0.24387 | 0.0 | 8.03 Comm | 0.072888 | 0.072888 | 0.072888 | 0.0 | 2.40 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.04 Other | | 0.3511 | | | 11.56 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: 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 = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194065 -1315.1147 -1315.1147 -1334.5109 387.07915 -124.69983 -4265.9121 -1315.1147 0 1194100 -1315.1241 -1315.1241 -220.01239 -569.37732 186.65071 -277.31056 -1315.1241 0 1194200 -1315.1247 -1315.1247 11.376343 8.1976294 36.587276 -10.655877 -1315.1247 0 1194300 -1315.1247 -1315.1247 0.34936879 0.83679417 3.1975022 -2.98619 -1315.1247 0 1194400 -1315.1247 -1315.1247 0.77485932 0.12198857 0.97454653 1.2280429 -1315.1247 0 1194500 -1315.1247 -1315.1247 0.076109967 0.25811753 0.095769664 -0.12555729 -1315.1247 0 1194600 -1315.1247 -1315.1247 0.0010074598 0.00078832853 0.00065677044 0.0015772804 -1315.1247 0 1194653 -1315.1247 -1315.1247 -0.00068195222 -0.00051553922 0.0009590278 -0.0024893452 -1315.1247 0 Loop time of 2.25763 on 1 procs for 588 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.1147098 -1315.12468751 -1315.12468751 Force two-norm initial, final = 4.51898 2.78807e-06 Force max component initial, final = 4.33853 2.53172e-06 Final line search alpha, max atom move = 1 2.53172e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6256 | 1.6256 | 1.6256 | 0.0 | 72.01 Neigh | 0.3062 | 0.3062 | 0.3062 | 0.0 | 13.56 Comm | 0.10657 | 0.10657 | 0.10657 | 0.0 | 4.72 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.04 Other | | 0.2182 | | | 9.66 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: 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 = 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 : 1194653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194653 -1315.462 -1315.462 -1841.6643 465.24026 -194.55263 -5795.6805 -1315.462 0 1194700 -1315.4798 -1315.4798 21.260776 -224.11414 200.6393 87.257168 -1315.4798 0 1194800 -1315.4808 -1315.4808 -91.875395 -104.01032 -43.727694 -127.88817 -1315.4808 0 1194900 -1315.4808 -1315.4808 7.0927091 15.1648 22.564068 -16.450741 -1315.4808 0 1195000 -1315.4808 -1315.4808 -1.6249726 -1.7453295 -2.1831786 -0.94640959 -1315.4808 0 1195100 -1315.4808 -1315.4808 0.025916094 -0.70543129 0.59683721 0.18634236 -1315.4808 0 1195130 -1315.4808 -1315.4808 -0.019346391 0.040210458 -0.031384426 -0.066865206 -1315.4808 0 Loop time of 2.02111 on 1 procs for 477 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.46200189 -1315.48080689 -1315.48080689 Force two-norm initial, final = 6.13614 0.000155998 Force max component initial, final = 5.89323 6.79903e-05 Final line search alpha, max atom move = 1 6.79903e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4526 | 1.4526 | 1.4526 | 0.0 | 71.87 Neigh | 0.35959 | 0.35959 | 0.35959 | 0.0 | 17.79 Comm | 0.092304 | 0.092304 | 0.092304 | 0.0 | 4.57 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.04 Other | | 0.1157 | | | 5.72 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: 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 = 192 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 : 1195130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195130 -1315.9099 -1315.9099 -2302.2883 578.59996 -207.40636 -7278.0584 -1315.9099 0 1195200 -1315.9394 -1315.9394 -324.19024 38.848446 -618.47598 -392.94318 -1315.9394 0 1195300 -1315.9402 -1315.9402 7.3928272 14.297368 6.213902 1.6672119 -1315.9402 0 1195400 -1315.9402 -1315.9402 -14.90732 -3.428695 -25.744961 -15.548303 -1315.9402 0 1195500 -1315.9402 -1315.9402 2.1478945 3.6644225 0.94400366 1.8352574 -1315.9402 0 1195600 -1315.9402 -1315.9402 -2.2361332 -4.1212007 -1.3131321 -1.2740669 -1315.9402 0 1195700 -1315.9402 -1315.9402 0.42271793 0.44697718 0.63474282 0.18643379 -1315.9402 0 1195783 -1315.9402 -1315.9402 -0.0084292178 -0.013980354 -0.011609184 0.00030188454 -1315.9402 0 Loop time of 2.64697 on 1 procs for 653 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 = -1315.90988865 -1315.940184 -1315.940184 Force two-norm initial, final = 7.70555 1.90925e-05 Force max component initial, final = 7.39863 1.42068e-05 Final line search alpha, max atom move = 1 1.42068e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8082 | 1.8082 | 1.8082 | 0.0 | 68.31 Neigh | 0.52048 | 0.52048 | 0.52048 | 0.0 | 19.66 Comm | 0.072642 | 0.072642 | 0.072642 | 0.0 | 2.74 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.04 Other | | 0.2443 | | | 9.23 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: 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 = 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 : 1195783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195783 -1316.4619 -1316.4619 -2786.5466 615.01586 -269.89695 -8704.7587 -1316.4619 0 1195800 -1316.4993 -1316.4993 -155.69091 -524.50341 643.18833 -585.75763 -1316.4993 0 1195900 -1316.5061 -1316.5061 18.271914 -2.4870092 -7.339618 64.64237 -1316.5061 0 1196000 -1316.5063 -1316.5063 5.8826012 6.3277336 7.9628576 3.3572124 -1316.5063 0 1196100 -1316.5063 -1316.5063 -2.2307114 -4.3103904 -1.9998233 -0.38192039 -1316.5063 0 1196200 -1316.5063 -1316.5063 -0.65863152 -2.1915901 -3.9255589 4.1412544 -1316.5063 0 1196300 -1316.5063 -1316.5063 -0.22266832 1.4695924 -1.9679403 -0.16965716 -1316.5063 0 1196400 -1316.5063 -1316.5063 0.046136118 0.31271533 -0.25509279 0.080785814 -1316.5063 0 1196500 -1316.5063 -1316.5063 -0.089354137 -0.08840435 -0.093392276 -0.086265784 -1316.5063 0 1196600 -1316.5063 -1316.5063 -0.00198566 0.00069903012 -0.00013924314 -0.0065167669 -1316.5063 0 1196700 -1316.5063 -1316.5063 0.0003861964 0.00033677671 0.00050539453 0.00031641795 -1316.5063 0 1196800 -1316.5063 -1316.5063 -1.0416364e-06 -2.8649984e-06 1.4924484e-06 -1.7523592e-06 -1316.5063 0 1196815 -1316.5063 -1316.5063 2.9924989e-07 8.6708014e-08 4.6481118e-07 3.4623047e-07 -1316.5063 0 Loop time of 3.73744 on 1 procs for 1032 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 = -1316.46187667 -1316.50628446 -1316.50628446 Force two-norm initial, final = 9.21385 9.05018e-10 Force max component initial, final = 8.84608 4.72192e-10 Final line search alpha, max atom move = 1 4.72192e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8 | 2.8 | 2.8 | 0.0 | 74.92 Neigh | 0.31259 | 0.31259 | 0.31259 | 0.0 | 8.36 Comm | 0.28653 | 0.28653 | 0.28653 | 0.0 | 7.67 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.01 Modify | 0.013767 | 0.013767 | 0.013767 | 0.0 | 0.37 Other | | 0.3241 | | | 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: 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 = 168 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 : 1196815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196815 -1317.1201 -1317.1201 -3232.0003 595.67657 -283.65812 -10008.019 -1317.1201 0 1196900 -1317.1799 -1317.1799 -57.393121 -14.424361 180.51388 -338.26888 -1317.1799 0 1197000 -1317.1804 -1317.1804 -10.872637 -5.3595412 -16.288358 -10.970012 -1317.1804 0 1197100 -1317.1804 -1317.1804 -21.215781 -30.089346 -27.998134 -5.5598636 -1317.1804 0 1197200 -1317.1804 -1317.1804 0.2986531 0.41451271 0.1278572 0.35358939 -1317.1804 0 1197300 -1317.1804 -1317.1804 -0.31605722 -0.46665063 -0.2717998 -0.20972123 -1317.1804 0 1197400 -1317.1804 -1317.1804 0.059433691 0.045296459 0.12955701 0.0034476006 -1317.1804 0 1197449 -1317.1804 -1317.1804 -0.00092265106 -0.0008498126 -0.0010815422 -0.00083659839 -1317.1804 0 Loop time of 2.66356 on 1 procs for 634 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.12014681 -1317.18040283 -1317.18040283 Force two-norm initial, final = 10.5908 2.35419e-06 Force max component initial, final = 10.1665 1.09823e-06 Final line search alpha, max atom move = 1 1.09823e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7152 | 1.7152 | 1.7152 | 0.0 | 64.39 Neigh | 0.54786 | 0.54786 | 0.54786 | 0.0 | 20.57 Comm | 0.12762 | 0.12762 | 0.12762 | 0.0 | 4.79 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.04 Other | | 0.2715 | | | 10.19 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: 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 = 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 : 1197449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197449 -1317.8815 -1317.8815 -3667.7853 515.24341 -267.25036 -11251.349 -1317.8815 0 1197500 -1317.9545 -1317.9545 193.73025 410.07221 978.61178 -807.49323 -1317.9545 0 1197600 -1317.9587 -1317.9587 2.3308016 8.1612135 1.8874548 -3.0562637 -1317.9587 0 1197700 -1317.9588 -1317.9588 -20.087791 -41.972305 -5.5821932 -12.708873 -1317.9588 0 1197800 -1317.9588 -1317.9588 2.4157066 -2.8569 6.7481179 3.355902 -1317.9588 0 1197900 -1317.9588 -1317.9588 1.2100266 -0.70583558 2.4871442 1.8487711 -1317.9588 0 1197940 -1317.9588 -1317.9588 -0.018884474 0.0327896 -0.14497026 0.055527241 -1317.9588 0 Loop time of 1.7539 on 1 procs for 491 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.88145029 -1317.95876927 -1317.95876927 Force two-norm initial, final = 11.8958 0.000267944 Force max component initial, final = 11.4243 0.000147133 Final line search alpha, max atom move = 1 0.000147133 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1935 | 1.1935 | 1.1935 | 0.0 | 68.05 Neigh | 0.3628 | 0.3628 | 0.3628 | 0.0 | 20.69 Comm | 0.057658 | 0.057658 | 0.057658 | 0.0 | 3.29 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.05 Other | | 0.1389 | | | 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: 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 = 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 : 1197940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197940 -1318.7336 -1318.7336 -3979.7697 361.09473 -232.96623 -12067.438 -1318.7336 0 1198000 -1318.8217 -1318.8217 547.31499 1106.3228 -39.872066 575.49422 -1318.8217 0 1198100 -1318.8246 -1318.8246 48.546936 -0.051731196 -18.620057 164.3126 -1318.8246 0 1198200 -1318.8247 -1318.8247 -2.8773949 -3.006249 -4.1369647 -1.488971 -1318.8247 0 1198300 -1318.8247 -1318.8247 0.1078751 0.29012372 0.43129978 -0.39779822 -1318.8247 0 1198400 -1318.8247 -1318.8247 0.038372899 -0.024449772 0.10756163 0.032006834 -1318.8247 0 1198421 -1318.8247 -1318.8247 -0.057504904 0.058604645 -0.12141687 -0.10970249 -1318.8247 0 Loop time of 2.36596 on 1 procs for 481 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.73360804 -1318.82467568 -1318.82467568 Force two-norm initial, final = 12.7606 0.000177247 Force max component initial, final = 12.2468 0.000123163 Final line search alpha, max atom move = 1 0.000123163 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4857 | 1.4857 | 1.4857 | 0.0 | 62.80 Neigh | 0.54222 | 0.54222 | 0.54222 | 0.0 | 22.92 Comm | 0.11829 | 0.11829 | 0.11829 | 0.0 | 5.00 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.03 Other | | 0.2187 | | | 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: 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 = 212 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 : 1198421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198421 -1319.6432 -1319.6432 -4120.8901 131.64745 -96.995525 -12397.322 -1319.6432 0 1198500 -1319.7383 -1319.7383 188.52586 40.745755 -195.46474 720.29655 -1319.7383 0 1198600 -1319.7413 -1319.7413 97.752657 158.08829 58.813259 76.356421 -1319.7413 0 1198700 -1319.7414 -1319.7414 24.877576 78.923477 -20.58741 16.296661 -1319.7414 0 1198800 -1319.7414 -1319.7414 -5.8172142 8.7226984 -7.8865202 -18.287821 -1319.7414 0 1198900 -1319.7414 -1319.7414 -2.8722797 -4.7973578 -1.1937102 -2.625771 -1319.7414 0 1199000 -1319.7414 -1319.7414 0.052066456 0.018864422 0.16950229 -0.032167347 -1319.7414 0 1199100 -1319.7414 -1319.7414 0.028555212 0.066749417 0.016115824 0.0028003945 -1319.7414 0 1199146 -1319.7414 -1319.7414 0.0053407145 -0.041404604 0.031150206 0.026276542 -1319.7414 0 Loop time of 3.22005 on 1 procs for 725 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.64315181 -1319.74143298 -1319.74143298 Force two-norm initial, final = 13.1118 6.19126e-05 Force max component initial, final = 12.5749 4.197e-05 Final line search alpha, max atom move = 1 4.197e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1013 | 2.1013 | 2.1013 | 0.0 | 65.26 Neigh | 0.73618 | 0.73618 | 0.73618 | 0.0 | 22.86 Comm | 0.097068 | 0.097068 | 0.097068 | 0.0 | 3.01 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.04 Other | | 0.284 | | | 8.82 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: 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 = 290 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 : 1199146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199146 -1320.5518 -1320.5518 -4072.7185 -273.21568 36.296008 -11981.236 -1320.5518 0 1199200 -1320.6407 -1320.6407 474.57716 491.09282 718.91668 213.72197 -1320.6407 0 1199300 -1320.6443 -1320.6443 -12.627717 -15.940067 -28.314596 6.3715123 -1320.6443 0 1199400 -1320.6443 -1320.6443 -37.501868 -52.365837 -37.676108 -22.463659 -1320.6443 0 1199500 -1320.6444 -1320.6444 2.6619557 0.34262905 6.7067432 0.93649491 -1320.6444 0 1199600 -1320.6444 -1320.6444 0.90862681 1.1892521 -0.19878602 1.7354143 -1320.6444 0 1199700 -1320.6444 -1320.6444 -1.9443469 -4.4331525 -0.33718748 -1.0627007 -1320.6444 0 1199773 -1320.6444 -1320.6444 -0.050247139 -0.071841696 -0.099851426 0.020951705 -1320.6444 0 Loop time of 1.98072 on 1 procs for 627 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.55176298 -1320.64435501 -1320.64435501 Force two-norm initial, final = 12.6793 0.000153502 Force max component initial, final = 12.1463 0.00010118 Final line search alpha, max atom move = 1 0.00010118 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3401 | 1.3401 | 1.3401 | 0.0 | 67.66 Neigh | 0.45074 | 0.45074 | 0.45074 | 0.0 | 22.76 Comm | 0.056862 | 0.056862 | 0.056862 | 0.0 | 2.87 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.05 Other | | 0.1317 | | | 6.65 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: 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 = 233 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 : 1199773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199773 -1321.3635 -1321.3635 -3612.4107 -774.54876 359.9854 -10422.669 -1321.3635 0 1199800 -1321.4253 -1321.4253 -284.68711 1059.2705 -540.7117 -1372.6202 -1321.4253 0 1199900 -1321.4326 -1321.4326 -184.0666 -141.99357 -416.56091 6.35467 -1321.4326 0 1200000 -1321.4329 -1321.4329 0.50058637 -2.7323203 3.6444603 0.5896191 -1321.4329 0 1200100 -1321.4329 -1321.4329 -0.024162761 -0.35761411 0.53079341 -0.24566758 -1321.4329 0 1200200 -1321.4329 -1321.4329 1.8427074 6.1952649 -3.1410383 2.4738956 -1321.4329 0 1200300 -1321.4329 -1321.4329 0.66019638 0.13456191 2.1255387 -0.27951146 -1321.4329 0 1200400 -1321.4329 -1321.4329 0.61526373 2.3317407 0.023011824 -0.50896134 -1321.4329 0 1200500 -1321.4329 -1321.4329 0.16223079 0.34265888 0.22005625 -0.076022751 -1321.4329 0 1200600 -1321.4329 -1321.4329 0.12276571 0.019676074 0.11039533 0.23822573 -1321.4329 0 1200700 -1321.4329 -1321.4329 0.048630418 0.0012979903 0.060821624 0.083771639 -1321.4329 0 1200769 -1321.4329 -1321.4329 -0.27849444 -0.3576693 -0.32625384 -0.15156017 -1321.4329 0 Loop time of 2.28079 on 1 procs for 996 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 = -1321.36345198 -1321.43294582 -1321.43294582 Force two-norm initial, final = 11.0629 0.000646811 Force max component initial, final = 10.5609 0.000362229 Final line search alpha, max atom move = 1 0.000362229 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6974 | 1.6974 | 1.6974 | 0.0 | 74.42 Neigh | 0.22947 | 0.22947 | 0.22947 | 0.0 | 10.06 Comm | 0.12659 | 0.12659 | 0.12659 | 0.0 | 5.55 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.02 Modify | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 0.06 Other | | 0.2257 | | | 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: 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 = 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 : 1200769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200769 -1321.9526 -1321.9526 -2536.9035 -1241.0451 851.71401 -7221.3793 -1321.9526 0 1200800 -1321.984 -1321.984 998.54428 19.711685 1581.6707 1394.2504 -1321.984 0 1200900 -1321.9863 -1321.9863 71.324916 70.646068 143.5715 -0.24281744 -1321.9863 0 1201000 -1321.9864 -1321.9864 4.9602174 4.980464 4.6349705 5.2652179 -1321.9864 0 1201100 -1321.9864 -1321.9864 -0.49400115 -1.0542892 -1.2628868 0.83517253 -1321.9864 0 1201200 -1321.9864 -1321.9864 0.60256083 0.71094912 0.46818001 0.62855337 -1321.9864 0 1201296 -1321.9864 -1321.9864 0.082680737 -0.22956745 0.081313102 0.39629656 -1321.9864 0 Loop time of 1.78396 on 1 procs for 527 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.95261888 -1321.9863929 -1321.9863929 Force two-norm initial, final = 7.80671 0.000527606 Force max component initial, final = 7.31407 0.000401411 Final line search alpha, max atom move = 1 0.000401411 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2114 | 1.2114 | 1.2114 | 0.0 | 67.91 Neigh | 0.30914 | 0.30914 | 0.30914 | 0.0 | 17.33 Comm | 0.086482 | 0.086482 | 0.086482 | 0.0 | 4.85 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.05 Other | | 0.1759 | | | 9.86 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: 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 = 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 : 1201296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201296 -1322.2049 -1322.2049 -1097.1781 -1716.4688 1383.7073 -2958.7727 -1322.2049 0 1201300 -1322.2079 -1322.2079 -9.3858135 744.31904 2158.2899 -2930.7664 -1322.2079 0 1201400 -1322.2104 -1322.2104 38.503032 9.8159116 80.597436 25.095749 -1322.2104 0 1201500 -1322.2104 -1322.2104 -6.0316742 -3.6746386 -4.0295798 -10.390804 -1322.2104 0 1201600 -1322.2104 -1322.2104 -3.3860384 -0.62090286 -6.2571091 -3.2801032 -1322.2104 0 1201700 -1322.2104 -1322.2104 -0.49359866 0.047665394 -0.44938086 -1.0790805 -1322.2104 0 1201800 -1322.2104 -1322.2104 0.076229178 0.12090909 0.1195504 -0.01177196 -1322.2104 0 1201900 -1322.2104 -1322.2104 -0.091387453 -0.23770542 -0.077886023 0.041429083 -1322.2104 0 1202000 -1322.2104 -1322.2104 0.00088988387 -0.091644195 0.14337207 -0.049058219 -1322.2104 0 1202044 -1322.2104 -1322.2104 0.00018205427 -0.0006851198 -0.00041159922 0.0016428818 -1322.2104 0 Loop time of 2.13291 on 1 procs for 748 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 = -1322.20489269 -1322.21044757 -1322.21044757 Force two-norm initial, final = 3.85069 3.78991e-06 Force max component initial, final = 2.9959 1.66353e-06 Final line search alpha, max atom move = 1 1.66353e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6722 | 1.6722 | 1.6722 | 0.0 | 78.40 Neigh | 0.1165 | 0.1165 | 0.1165 | 0.0 | 5.46 Comm | 0.097586 | 0.097586 | 0.097586 | 0.0 | 4.58 Output | 0.0022948 | 0.0022948 | 0.0022948 | 0.0 | 0.11 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.05 Other | | 0.2432 | | | 11.40 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: 59874 ave 59874 max 59874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59874 Ave neighs/atom = 516.155 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202044 -1322.09 -1322.09 524.71458 -2018.4457 1856.5561 1736.0333 -1322.09 0 1202100 -1322.092 -1322.092 -9.1363415 -5.2417778 -12.587391 -9.5798555 -1322.092 0 1202200 -1322.0921 -1322.0921 1.2821457 0.58639327 8.6113145 -5.3512707 -1322.0921 0 1202300 -1322.0921 -1322.0921 0.25128001 0.40829022 0.62540451 -0.27985471 -1322.0921 0 1202400 -1322.0921 -1322.0921 0.14569998 0.26828485 0.49773116 -0.32891606 -1322.0921 0 1202500 -1322.0921 -1322.0921 0.0091537301 0.046657798 -0.0015672241 -0.017629384 -1322.0921 0 1202600 -1322.0921 -1322.0921 0.00028014172 -0.0020946009 0.0016814302 0.0012535959 -1322.0921 0 1202616 -1322.0921 -1322.0921 8.1033474e-05 9.4371175e-06 0.00028668316 -5.3019859e-05 -1322.0921 0 Loop time of 1.9214 on 1 procs for 572 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.08998461 -1322.0920807 -1322.0920807 Force two-norm initial, final = 3.33162 6.13034e-07 Force max component initial, final = 2.04354 2.90223e-07 Final line search alpha, max atom move = 1 2.90223e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.459 | 1.459 | 1.459 | 0.0 | 75.93 Neigh | 0.16431 | 0.16431 | 0.16431 | 0.0 | 8.55 Comm | 0.10383 | 0.10383 | 0.10383 | 0.0 | 5.40 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0019577 | 0.0019577 | 0.0019577 | 0.0 | 0.10 Other | | 0.1921 | | | 10.00 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: 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 = 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 : 1202616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202616 -1321.6857 -1321.6857 1896.216 -2138.233 2178.3416 5648.5393 -1321.6857 0 1202700 -1321.7039 -1321.7039 27.794626 216.23388 -340.5971 207.7471 -1321.7039 0 1202800 -1321.7042 -1321.7042 -8.7844709 -14.356062 28.010291 -40.007642 -1321.7042 0 1202900 -1321.7042 -1321.7042 1.6043218 0.33385971 1.5172528 2.9618531 -1321.7042 0 1203000 -1321.7042 -1321.7042 -3.0867253 -2.0416515 2.1762186 -9.3947431 -1321.7042 0 1203100 -1321.7042 -1321.7042 -0.14916094 -0.23617139 -0.095572146 -0.1157393 -1321.7042 0 1203157 -1321.7042 -1321.7042 -0.058765315 -0.067427214 -0.037967489 -0.070901242 -1321.7042 0 Loop time of 1.47678 on 1 procs for 541 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.68568637 -1321.70424587 -1321.70424587 Force two-norm initial, final = 6.7431 0.000108074 Force max component initial, final = 5.71907 7.17821e-05 Final line search alpha, max atom move = 1 7.17821e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93786 | 0.93786 | 0.93786 | 0.0 | 63.51 Neigh | 0.37516 | 0.37516 | 0.37516 | 0.0 | 25.40 Comm | 0.042813 | 0.042813 | 0.042813 | 0.0 | 2.90 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.05 Other | | 0.1201 | | | 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: 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 = 192 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 : 1203157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203157 -1321.1249 -1321.1249 2876.8154 -1935.9621 2258.201 8308.2072 -1321.1249 0 1203200 -1321.1603 -1321.1603 301.19593 894.94112 -126.59927 135.24594 -1321.1603 0 1203300 -1321.1616 -1321.1616 -23.147643 -83.856457 -18.338698 32.752228 -1321.1616 0 1203400 -1321.1617 -1321.1617 12.82774 -6.799573 31.051795 14.230998 -1321.1617 0 1203500 -1321.1617 -1321.1617 3.850731 3.9692274 3.7073157 3.8756499 -1321.1617 0 1203600 -1321.1617 -1321.1617 -0.20552994 -0.65762768 -0.073341961 0.11437984 -1321.1617 0 1203700 -1321.1617 -1321.1617 0.10379456 0.093995093 0.038348625 0.17903995 -1321.1617 0 1203781 -1321.1617 -1321.1617 0.000241948 0.0050079138 -0.029282207 0.025000137 -1321.1617 0 Loop time of 1.74339 on 1 procs for 624 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.12489866 -1321.1616987 -1321.1616987 Force two-norm initial, final = 9.29489 4.33748e-05 Force max component initial, final = 8.41354 2.96587e-05 Final line search alpha, max atom move = 1 2.96587e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1921 | 1.1921 | 1.1921 | 0.0 | 68.38 Neigh | 0.32 | 0.32 | 0.32 | 0.0 | 18.35 Comm | 0.074048 | 0.074048 | 0.074048 | 0.0 | 4.25 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.05 Other | | 0.1561 | | | 8.95 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: 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 = 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 : 1203781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203781 -1320.5243 -1320.5243 3110.0169 -1854.1501 2106.7315 9077.4692 -1320.5243 0 1203800 -1320.5621 -1320.5621 638.91384 2257.1752 -1856.6038 1516.1702 -1320.5621 0 1203900 -1320.568 -1320.568 53.68559 -8.8167553 -62.189154 232.06268 -1320.568 0 1204000 -1320.5682 -1320.5682 6.9711364 20.384604 18.043976 -17.515171 -1320.5682 0 1204100 -1320.5682 -1320.5682 12.982451 11.819313 31.040136 -3.9120977 -1320.5682 0 1204200 -1320.5682 -1320.5682 0.93524307 -0.13344512 -2.6317358 5.5709101 -1320.5682 0 1204300 -1320.5682 -1320.5682 0.029020634 0.057197556 0.023895789 0.0059685561 -1320.5682 0 1204400 -1320.5682 -1320.5682 -0.0014658254 -0.00082230521 -0.003386651 -0.00018852011 -1320.5682 0 1204500 -1320.5682 -1320.5682 -2.9108324e-06 0.0001098806 -0.00010364284 -1.4970257e-05 -1320.5682 0 1204566 -1320.5682 -1320.5682 -1.8778427e-07 -3.9212466e-07 -1.4556565e-07 -2.5662512e-08 -1320.5682 0 Loop time of 2.0556 on 1 procs for 785 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.52433648 -1320.56822222 -1320.56822222 Force two-norm initial, final = 10.0279 4.32274e-10 Force max component initial, final = 9.1952 3.97395e-10 Final line search alpha, max atom move = 1 3.97395e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5273 | 1.5273 | 1.5273 | 0.0 | 74.30 Neigh | 0.25069 | 0.25069 | 0.25069 | 0.0 | 12.20 Comm | 0.092972 | 0.092972 | 0.092972 | 0.0 | 4.52 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.05 Other | | 0.1833 | | | 8.92 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: 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 : 1204566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204566 -1319.957 -1319.957 3028.8107 -1593.235 1847.4775 8832.1894 -1319.957 0 1204600 -1319.9951 -1319.9951 -5.1247022 122.97345 -318.38037 180.03282 -1319.9951 0 1204700 -1319.9979 -1319.9979 87.312073 166.69771 129.76397 -34.525463 -1319.9979 0 1204800 -1319.9981 -1319.9981 1.4332968 -18.26449 11.320484 11.243897 -1319.9981 0 1204900 -1319.9981 -1319.9981 8.7776324 8.8844719 3.6582119 13.790213 -1319.9981 0 1205000 -1319.9981 -1319.9981 -0.88153042 -2.1120208 -1.1871226 0.65455218 -1319.9981 0 1205100 -1319.9981 -1319.9981 0.13780698 0.076158189 0.2282911 0.10897164 -1319.9981 0 1205200 -1319.9981 -1319.9981 0.00044662685 0.0024978828 0.00084130748 -0.0019993097 -1319.9981 0 1205300 -1319.9981 -1319.9981 1.7565683e-05 2.0141484e-05 1.9544766e-05 1.3010799e-05 -1319.9981 0 1205400 -1319.9981 -1319.9981 -5.4111627e-07 -1.9250989e-07 -9.3004475e-07 -5.0079418e-07 -1319.9981 0 1205406 -1319.9981 -1319.9981 -3.1042912e-08 -2.2530462e-08 -1.1619938e-08 -5.8978336e-08 -1319.9981 0 Loop time of 3.35381 on 1 procs for 840 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.95695637 -1319.99811395 -1319.99811395 Force two-norm initial, final = 9.67348 1.22208e-10 Force max component initial, final = 8.94961 5.97596e-11 Final line search alpha, max atom move = 1 5.97596e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4675 | 2.4675 | 2.4675 | 0.0 | 73.57 Neigh | 0.55986 | 0.55986 | 0.55986 | 0.0 | 16.69 Comm | 0.11001 | 0.11001 | 0.11001 | 0.0 | 3.28 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.01 Modify | 0.0013592 | 0.0013592 | 0.0013592 | 0.0 | 0.04 Other | | 0.2147 | | | 6.40 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: 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 = 231 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 : 1205406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205406 -1319.4629 -1319.4629 2649.2397 -1323.3769 1532.1176 7738.9783 -1319.4629 0 1205500 -1319.4945 -1319.4945 -149.56127 -155.37343 -229.66123 -63.64916 -1319.4945 0 1205600 -1319.495 -1319.495 -20.927919 -41.703181 11.486184 -32.566759 -1319.495 0 1205700 -1319.495 -1319.495 1.1775822 2.1709739 0.20218354 1.1595893 -1319.495 0 1205800 -1319.495 -1319.495 -0.084295456 -0.38697878 0.097874422 0.036217992 -1319.495 0 1205900 -1319.495 -1319.495 0.059316975 -0.054043427 0.70824634 -0.47625199 -1319.495 0 1206000 -1319.495 -1319.495 0.0091290079 -0.055921072 -0.010974063 0.094282159 -1319.495 0 1206100 -1319.495 -1319.495 0.036794169 0.17769312 -0.015128894 -0.052181719 -1319.495 0 1206200 -1319.495 -1319.495 -0.01380775 -0.01590196 -0.019146275 -0.0063750165 -1319.495 0 1206300 -1319.495 -1319.495 -0.0005389234 -0.00038758998 0.0016627893 -0.0028919695 -1319.495 0 1206355 -1319.495 -1319.495 0.00013750257 -9.2452067e-06 0.00089865619 -0.00047690327 -1319.495 0 Loop time of 2.50237 on 1 procs for 949 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 = -1319.46291406 -1319.4949555 -1319.4949555 Force two-norm initial, final = 8.45257 1.04405e-06 Force max component initial, final = 7.84439 9.11121e-07 Final line search alpha, max atom move = 1 9.11121e-07 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9553 | 1.9553 | 1.9553 | 0.0 | 78.14 Neigh | 0.14968 | 0.14968 | 0.14968 | 0.0 | 5.98 Comm | 0.11885 | 0.11885 | 0.11885 | 0.0 | 4.75 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.05 Other | | 0.2769 | | | 11.07 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: 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 = 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 : 1206355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206355 -1319.0617 -1319.0617 2139.865 -1043.1663 1165.0692 6297.6923 -1319.0617 0 1206400 -1319.0822 -1319.0822 157.58219 131.95806 149.06089 191.72763 -1319.0822 0 1206500 -1319.083 -1319.083 -16.569827 152.70543 -198.91322 -3.5016931 -1319.083 0 1206600 -1319.0831 -1319.0831 -5.8553501 -12.665101 6.2707076 -11.171657 -1319.0831 0 1206700 -1319.0831 -1319.0831 0.35101256 0.030070896 -1.6048417 2.6278085 -1319.0831 0 1206800 -1319.0831 -1319.0831 0.54987618 0.32194942 1.0998538 0.22782532 -1319.0831 0 1206900 -1319.0831 -1319.0831 -0.37393047 -0.67850203 -0.83811671 0.39482735 -1319.0831 0 1207000 -1319.0831 -1319.0831 0.050650455 0.15416036 0.056140901 -0.058349892 -1319.0831 0 1207100 -1319.0831 -1319.0831 -0.12178643 -0.10660961 -0.13346056 -0.12528913 -1319.0831 0 1207200 -1319.0831 -1319.0831 0.00043917191 -0.0085804357 0.0056014581 0.0042964933 -1319.0831 0 1207300 -1319.0831 -1319.0831 6.3779989e-05 0.0011539091 -8.2786585e-05 -0.00087978253 -1319.0831 0 1207400 -1319.0831 -1319.0831 -0.00088662847 -0.0026063413 -0.001717023 0.0016634789 -1319.0831 0 1207500 -1319.0831 -1319.0831 4.3614281e-07 -3.7078653e-07 -3.3090159e-06 4.9882309e-06 -1319.0831 0 1207600 -1319.0831 -1319.0831 -1.5281581e-08 -9.7101481e-09 -3.4191435e-08 -1.943159e-09 -1319.0831 0 1207618 -1319.0831 -1319.0831 7.400744e-09 3.0653591e-08 9.837627e-09 -1.8288986e-08 -1319.0831 0 Loop time of 2.91273 on 1 procs for 1263 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.06166402 -1319.08311243 -1319.08311243 Force two-norm initial, final = 6.86001 4.13785e-11 Force max component initial, final = 6.38532 3.10891e-11 Final line search alpha, max atom move = 1 3.10891e-11 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2044 | 2.2044 | 2.2044 | 0.0 | 75.68 Neigh | 0.28921 | 0.28921 | 0.28921 | 0.0 | 9.93 Comm | 0.12021 | 0.12021 | 0.12021 | 0.0 | 4.13 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.01 Modify | 0.0018141 | 0.0018141 | 0.0018141 | 0.0 | 0.06 Other | | 0.2967 | | | 10.19 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: 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 = 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 : 1207618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207618 -1318.7626 -1318.7626 1647.3639 -753.54811 888.85922 4806.7806 -1318.7626 0 1207700 -1318.7747 -1318.7747 95.923201 126.74329 -64.755288 225.7816 -1318.7747 0 1207800 -1318.7749 -1318.7749 2.5043652 1.0612997 1.6213494 4.8304464 -1318.7749 0 1207900 -1318.7749 -1318.7749 2.1740917 2.7146153 1.3456396 2.4620203 -1318.7749 0 1208000 -1318.7749 -1318.7749 0.028254657 0.54478558 -0.21093838 -0.24908323 -1318.7749 0 1208100 -1318.7749 -1318.7749 -0.034950273 -0.05427537 -0.088756599 0.03818115 -1318.7749 0 1208200 -1318.7749 -1318.7749 -0.04479067 -0.072107247 0.013682458 -0.075947219 -1318.7749 0 1208300 -1318.7749 -1318.7749 -0.00053795494 0.0018549323 -0.0022489354 -0.0012198617 -1318.7749 0 1208387 -1318.7749 -1318.7749 -5.3114638e-08 2.1132152e-06 -2.4351994e-06 1.626402e-07 -1318.7749 0 Loop time of 2.26095 on 1 procs for 769 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.76262326 -1318.77488742 -1318.77488742 Force two-norm initial, final = 5.22105 3.88226e-09 Force max component initial, final = 4.87483 2.47009e-09 Final line search alpha, max atom move = 1 2.47009e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7202 | 1.7202 | 1.7202 | 0.0 | 76.08 Neigh | 0.24455 | 0.24455 | 0.24455 | 0.0 | 10.82 Comm | 0.076145 | 0.076145 | 0.076145 | 0.0 | 3.37 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.05 Other | | 0.2188 | | | 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: 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 = 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 : 1208387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208387 -1318.5703 -1318.5703 1043.4213 -540.60277 566.22747 3104.6392 -1318.5703 0 1208400 -1318.5744 -1318.5744 195.24641 157.52924 249.9465 178.26349 -1318.5744 0 1208500 -1318.5754 -1318.5754 3.9135544 1.8631163 -14.144707 24.022254 -1318.5754 0 1208600 -1318.5754 -1318.5754 -3.8058298 -0.25428133 -5.2929452 -5.8702629 -1318.5754 0 1208700 -1318.5754 -1318.5754 0.73790299 -0.60201719 0.18515357 2.6305726 -1318.5754 0 1208800 -1318.5754 -1318.5754 -0.36291278 0.5723482 -0.70493096 -0.95615558 -1318.5754 0 1208900 -1318.5754 -1318.5754 9.2173873e-05 0.034059349 -0.014216501 -0.019566326 -1318.5754 0 1209000 -1318.5754 -1318.5754 0.0084849044 0.0028325687 0.01288907 0.0097330747 -1318.5754 0 1209100 -1318.5754 -1318.5754 -3.5685763e-05 -0.0012125125 0.0012817489 -0.00017629365 -1318.5754 0 1209131 -1318.5754 -1318.5754 -5.646169e-07 -1.8143188e-05 1.4677748e-05 1.7715902e-06 -1318.5754 0 Loop time of 1.90501 on 1 procs for 744 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.57027794 -1318.57544051 -1318.57544051 Force two-norm initial, final = 3.37813 4.82448e-08 Force max component initial, final = 3.14918 1.84061e-08 Final line search alpha, max atom move = 1 1.84061e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3978 | 1.3978 | 1.3978 | 0.0 | 73.37 Neigh | 0.23879 | 0.23879 | 0.23879 | 0.0 | 12.53 Comm | 0.089891 | 0.089891 | 0.089891 | 0.0 | 4.72 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.02 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.06 Other | | 0.177 | | | 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: 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 = 158 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 : 1209131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209131 -1318.4858 -1318.4858 477.96418 -201.98539 243.33692 1392.541 -1318.4858 0 1209200 -1318.4869 -1318.4869 -7.4429255 -72.169562 3.6873576 46.153428 -1318.4869 0 1209300 -1318.4869 -1318.4869 -1.3860971 -0.39489557 -0.2528902 -3.5105055 -1318.4869 0 1209400 -1318.4869 -1318.4869 0.87297884 3.1424988 0.027975057 -0.5515373 -1318.4869 0 1209500 -1318.4869 -1318.4869 -1.0336917 -0.54534714 -0.37235427 -2.1833738 -1318.4869 0 1209600 -1318.4869 -1318.4869 -0.029787866 -0.021135099 -0.094466273 0.026237773 -1318.4869 0 1209700 -1318.4869 -1318.4869 -0.0030106032 -0.0012830419 -0.0020654608 -0.0056833067 -1318.4869 0 1209703 -1318.4869 -1318.4869 0.0039911462 0.0051612737 0.0048422946 0.0019698701 -1318.4869 0 Loop time of 1.63541 on 1 procs for 572 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.48583069 -1318.48687759 -1318.48687759 Force two-norm initial, final = 1.50655 1.57439e-05 Force max component initial, final = 1.41269 5.23629e-06 Final line search alpha, max atom move = 1 5.23629e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1939 | 1.1939 | 1.1939 | 0.0 | 73.00 Neigh | 0.1616 | 0.1616 | 0.1616 | 0.0 | 9.88 Comm | 0.083328 | 0.083328 | 0.083328 | 0.0 | 5.10 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.05 Other | | 0.1956 | | | 11.96 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: 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 = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209703 -1318.5088 -1318.5088 -140.63761 13.645066 -67.894716 -367.66319 -1318.5088 0 1209800 -1318.5089 -1318.5089 -2.7907663 -3.8619063 -1.7134498 -2.7969429 -1318.5089 0 1209900 -1318.5089 -1318.5089 -0.91634576 -1.5852251 -0.5859635 -0.57784866 -1318.5089 0 1210000 -1318.5089 -1318.5089 -0.025802661 -0.014324151 -0.033659804 -0.029424026 -1318.5089 0 1210100 -1318.5089 -1318.5089 0.00021761562 -0.001466613 0.0016195388 0.00049992108 -1318.5089 0 1210200 -1318.5089 -1318.5089 1.3722916e-06 2.7088896e-06 -9.0970909e-07 2.3176943e-06 -1318.5089 0 1210220 -1318.5089 -1318.5089 1.3772623e-07 1.0718895e-06 -9.1292609e-07 2.5421532e-07 -1318.5089 0 Loop time of 1.72718 on 1 procs for 517 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.50879175 -1318.50885381 -1318.50885381 Force two-norm initial, final = 0.391483 1.57283e-09 Force max component initial, final = 0.373004 1.08744e-09 Final line search alpha, max atom move = 1 1.08744e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3666 | 1.3666 | 1.3666 | 0.0 | 79.12 Neigh | 0.092205 | 0.092205 | 0.092205 | 0.0 | 5.34 Comm | 0.14592 | 0.14592 | 0.14592 | 0.0 | 8.45 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.05 Other | | 0.1214 | | | 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: 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 = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210220 -1318.6397 -1318.6397 -660.34827 339.84423 -342.63374 -1978.2553 -1318.6397 0 1210300 -1318.6419 -1318.6419 2.8133229 6.6237212 -12.192403 14.008651 -1318.6419 0 1210400 -1318.6419 -1318.6419 -0.4937104 2.1635577 4.418763 -8.0634519 -1318.6419 0 1210500 -1318.6419 -1318.6419 -0.49095184 -0.58638752 -0.36334185 -0.52312616 -1318.6419 0 1210600 -1318.6419 -1318.6419 0.059329925 0.12395473 -0.10852858 0.16256363 -1318.6419 0 1210624 -1318.6419 -1318.6419 -0.096287568 -0.051047667 -0.11357609 -0.12423895 -1318.6419 0 Loop time of 0.999561 on 1 procs for 404 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.63970603 -1318.64189051 -1318.64189051 Force two-norm initial, final = 2.1475 0.000226915 Force max component initial, final = 2.00696 0.000126043 Final line search alpha, max atom move = 1 0.000126043 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69212 | 0.69212 | 0.69212 | 0.0 | 69.24 Neigh | 0.1401 | 0.1401 | 0.1401 | 0.0 | 14.02 Comm | 0.045036 | 0.045036 | 0.045036 | 0.0 | 4.51 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.09 Other | | 0.1213 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210624 -1318.8778 -1318.8778 -1125.2741 655.514 -581.30675 -3450.0295 -1318.8778 0 1210700 -1318.8848 -1318.8848 -12.111398 -48.458799 -10.810657 22.935264 -1318.8848 0 1210800 -1318.8849 -1318.8849 -50.1516 -59.192906 -30.590003 -60.671893 -1318.8849 0 1210900 -1318.8849 -1318.8849 1.0923747 -5.3397645 4.3034858 4.3134027 -1318.8849 0 1211000 -1318.8849 -1318.8849 -0.12795518 0.42185761 -2.4235702 1.6178471 -1318.8849 0 1211100 -1318.8849 -1318.8849 0.087637293 0.62085457 0.020712071 -0.37865476 -1318.8849 0 1211132 -1318.8849 -1318.8849 0.35709848 0.083584457 0.54612854 0.44158244 -1318.8849 0 Loop time of 0.874906 on 1 procs for 508 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 = -1318.87777894 -1318.88492349 -1318.88492349 Force two-norm initial, final = 3.76252 0.000856481 Force max component initial, final = 3.49981 0.000553937 Final line search alpha, max atom move = 1 0.000553937 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62174 | 0.62174 | 0.62174 | 0.0 | 71.06 Neigh | 0.14096 | 0.14096 | 0.14096 | 0.0 | 16.11 Comm | 0.035401 | 0.035401 | 0.035401 | 0.0 | 4.05 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.06 Other | | 0.0761 | | | 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: 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 = 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 : 1211132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211132 -1319.2209 -1319.2209 -1629.868 831.51726 -831.73209 -4889.389 -1319.2209 0 1211200 -1319.2351 -1319.2351 126.91328 278.42974 -382.0908 484.4009 -1319.2351 0 1211300 -1319.2354 -1319.2354 -44.640347 -65.870281 -20.888783 -47.161979 -1319.2354 0 1211400 -1319.2354 -1319.2354 4.5725799 6.4679046 -4.4164929 11.666328 -1319.2354 0 1211500 -1319.2354 -1319.2354 5.123503 11.436784 3.9767392 -0.043013793 -1319.2354 0 1211600 -1319.2354 -1319.2354 0.25144498 0.58865636 -0.31585209 0.48153069 -1319.2354 0 1211700 -1319.2354 -1319.2354 0.0051190898 0.1161434 0.24767978 -0.34846591 -1319.2354 0 1211800 -1319.2354 -1319.2354 -0.072260657 0.1996322 -0.10104568 -0.31536849 -1319.2354 0 1211845 -1319.2354 -1319.2354 0.094761972 0.35965382 -0.11133663 0.035968728 -1319.2354 0 Loop time of 2.38213 on 1 procs for 713 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.22092533 -1319.23544144 -1319.23544144 Force two-norm initial, final = 5.31694 0.000412213 Force max component initial, final = 4.95922 0.000364703 Final line search alpha, max atom move = 1 0.000364703 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6248 | 1.6248 | 1.6248 | 0.0 | 68.21 Neigh | 0.46657 | 0.46657 | 0.46657 | 0.0 | 19.59 Comm | 0.11052 | 0.11052 | 0.11052 | 0.0 | 4.64 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.05 Other | | 0.1789 | | | 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: 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 = 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 : 1211845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211845 -1319.6615 -1319.6615 -2161.7106 1037.9626 -1185.4015 -6337.6927 -1319.6615 0 1211900 -1319.6843 -1319.6843 157.6925 287.73939 61.025057 124.31305 -1319.6843 0 1212000 -1319.6853 -1319.6853 -9.1290375 -22.29606 7.4026379 -12.49369 -1319.6853 0 1212100 -1319.6854 -1319.6854 -5.5775976 -11.807747 -0.4063148 -4.5187309 -1319.6854 0 1212200 -1319.6854 -1319.6854 -0.0028982129 0.76403997 1.4194127 -2.1921473 -1319.6854 0 1212300 -1319.6854 -1319.6854 -0.94043796 -0.25314341 -1.3307007 -1.2374698 -1319.6854 0 1212400 -1319.6854 -1319.6854 0.17755702 0.24356539 0.018604211 0.27050145 -1319.6854 0 1212500 -1319.6854 -1319.6854 0.027935743 0.078434143 0.010478487 -0.0051054017 -1319.6854 0 1212531 -1319.6854 -1319.6854 -0.028530024 -0.10100854 -0.00072888473 0.016147353 -1319.6854 0 Loop time of 2.69772 on 1 procs for 686 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.66147839 -1319.68538918 -1319.68538918 Force two-norm initial, final = 6.89113 0.000111357 Force max component initial, final = 6.42692 0.000102398 Final line search alpha, max atom move = 1 0.000102398 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9506 | 1.9506 | 1.9506 | 0.0 | 72.31 Neigh | 0.42702 | 0.42702 | 0.42702 | 0.0 | 15.83 Comm | 0.10539 | 0.10539 | 0.10539 | 0.0 | 3.91 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.04 Other | | 0.2133 | | | 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: 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 = 197 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 : 1212531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212531 -1320.1861 -1320.1861 -2530.2951 1234.385 -1457.3063 -7367.9639 -1320.1861 0 1212600 -1320.2182 -1320.2182 104.9166 -403.6222 411.53912 306.83289 -1320.2182 0 1212700 -1320.2191 -1320.2191 -6.1484487 -4.7759031 39.007558 -52.677001 -1320.2191 0 1212800 -1320.2191 -1320.2191 -3.4780918 -2.0966617 -6.4738883 -1.8637254 -1320.2191 0 1212900 -1320.2191 -1320.2191 -0.21751273 -0.34105727 -0.30343516 -0.0080457457 -1320.2191 0 1213000 -1320.2191 -1320.2191 -0.099308492 -0.031513526 -0.074998492 -0.19141346 -1320.2191 0 1213100 -1320.2191 -1320.2191 -0.013442551 -0.04372753 -0.0069433592 0.010343237 -1320.2191 0 1213115 -1320.2191 -1320.2191 0.0048962387 0.009794093 0.0016675 0.003227123 -1320.2191 0 Loop time of 1.92463 on 1 procs for 584 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.18608002 -1320.21911371 -1320.21911371 Force two-norm initial, final = 8.03274 2.91773e-05 Force max component initial, final = 7.46974 9.92551e-06 Final line search alpha, max atom move = 1 9.92551e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3136 | 1.3136 | 1.3136 | 0.0 | 68.25 Neigh | 0.37848 | 0.37848 | 0.37848 | 0.0 | 19.67 Comm | 0.051176 | 0.051176 | 0.051176 | 0.0 | 2.66 Output | 0.015996 | 0.015996 | 0.015996 | 0.0 | 0.83 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.05 Other | | 0.1644 | | | 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 = 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 : 1213115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213115 -1320.7671 -1320.7671 -2833.5985 1416.5116 -1769.2867 -8148.0203 -1320.7671 0 1213200 -1320.8067 -1320.8067 -152.46611 53.146166 -332.09751 -178.44697 -1320.8067 0 1213300 -1320.807 -1320.807 -9.4320849 2.993025 17.020191 -48.30947 -1320.807 0 1213400 -1320.807 -1320.807 -3.3254851 -3.6454859 -2.7125539 -3.6184157 -1320.807 0 1213500 -1320.807 -1320.807 0.20733389 0.32956388 1.0423314 -0.74989359 -1320.807 0 1213600 -1320.807 -1320.807 -0.00020616883 0.00052301396 -0.0058595416 0.0047180212 -1320.807 0 1213700 -1320.807 -1320.807 -7.0729161e-07 -3.5322945e-06 7.9477588e-06 -6.5373391e-06 -1320.807 0 1213734 -1320.807 -1320.807 -3.7882811e-06 1.5115934e-05 -9.476644e-06 -1.7004133e-05 -1320.807 0 Loop time of 1.59834 on 1 procs for 619 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.76709629 -1320.80696877 -1320.80696877 Force two-norm initial, final = 8.91061 2.51355e-08 Force max component initial, final = 8.25807 1.72346e-08 Final line search alpha, max atom move = 1 1.72346e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0878 | 1.0878 | 1.0878 | 0.0 | 68.06 Neigh | 0.29029 | 0.29029 | 0.29029 | 0.0 | 18.16 Comm | 0.049645 | 0.049645 | 0.049645 | 0.0 | 3.11 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.05 Other | | 0.1696 | | | 10.61 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: 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 = 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 : 1213734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213734 -1321.3546 -1321.3546 -2682.6157 1681.8698 -1885.8422 -7843.8748 -1321.3546 0 1213800 -1321.3926 -1321.3926 -755.40573 -965.30782 -1084.9125 -215.99691 -1321.3926 0 1213900 -1321.3934 -1321.3934 8.8875632 8.5784215 13.244281 4.8399872 -1321.3934 0 1214000 -1321.3934 -1321.3934 6.3116731 0.94983714 12.61329 5.3718918 -1321.3934 0 1214100 -1321.3934 -1321.3934 -6.7996016 -10.128454 -3.0330167 -7.2373336 -1321.3934 0 1214200 -1321.3934 -1321.3934 -0.51921179 0.059678047 -0.94970854 -0.66760489 -1321.3934 0 1214300 -1321.3934 -1321.3934 -0.07360021 -0.06505014 -0.08894406 -0.066806429 -1321.3934 0 1214400 -1321.3934 -1321.3934 0.0002998399 0.00017240204 -0.0011413661 0.0018684837 -1321.3934 0 1214500 -1321.3934 -1321.3934 2.5795921e-07 -5.2992007e-07 -4.2864637e-07 1.7324441e-06 -1321.3934 0 1214509 -1321.3934 -1321.3934 2.4789529e-08 -1.8549601e-07 3.9555762e-07 -1.3569302e-07 -1321.3934 0 Loop time of 2.46097 on 1 procs for 775 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.3545523 -1321.39337055 -1321.39337055 Force two-norm initial, final = 8.69238 5.48679e-10 Force max component initial, final = 7.94717 4.00681e-10 Final line search alpha, max atom move = 1 4.00681e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6 | 1.6 | 1.6 | 0.0 | 65.02 Neigh | 0.52181 | 0.52181 | 0.52181 | 0.0 | 21.20 Comm | 0.11834 | 0.11834 | 0.11834 | 0.0 | 4.81 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0014288 | 0.0014288 | 0.0014288 | 0.0 | 0.06 Other | | 0.2191 | | | 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: 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 = 242 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 : 1214509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214509 -1321.8637 -1321.8637 -2335.2113 1777.1598 -2007.0625 -6775.7312 -1321.8637 0 1214600 -1321.8921 -1321.8921 -24.069726 -52.951316 32.939305 -52.197167 -1321.8921 0 1214700 -1321.8923 -1321.8923 -4.5836846 -8.8873565 -12.747692 7.8839949 -1321.8923 0 1214800 -1321.8923 -1321.8923 1.7098437 -0.74328793 3.4319331 2.440886 -1321.8923 0 1214900 -1321.8923 -1321.8923 -0.73695788 0.11717471 -0.68995344 -1.6380949 -1321.8923 0 1215000 -1321.8923 -1321.8923 -0.060362653 -0.11053993 -0.042566449 -0.027981581 -1321.8923 0 1215100 -1321.8923 -1321.8923 -0.0026053267 -0.0023909448 -0.0048315318 -0.00059350354 -1321.8923 0 1215200 -1321.8923 -1321.8923 -8.3022111e-05 -0.00068219632 -5.816039e-05 0.00049129037 -1321.8923 0 1215205 -1321.8923 -1321.8923 0.00035765311 8.2664227e-05 0.00052474991 0.00046554519 -1321.8923 0 Loop time of 2.29167 on 1 procs for 696 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.8637327 -1321.89234349 -1321.89234349 Force two-norm initial, final = 7.66744 7.53963e-07 Force max component initial, final = 6.86284 5.31422e-07 Final line search alpha, max atom move = 1 5.31422e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6159 | 1.6159 | 1.6159 | 0.0 | 70.51 Neigh | 0.3868 | 0.3868 | 0.3868 | 0.0 | 16.88 Comm | 0.11754 | 0.11754 | 0.11754 | 0.0 | 5.13 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.04 Other | | 0.1702 | | | 7.43 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: 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 = 205 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 : 1215205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215205 -1322.1807 -1322.1807 -1371.8615 1913.2412 -1942.4391 -4086.3866 -1322.1807 0 1215300 -1322.1914 -1322.1914 48.676262 104.21251 126.73352 -84.917243 -1322.1914 0 1215400 -1322.1914 -1322.1914 -7.5450972 -41.098446 46.5323 -28.069146 -1322.1914 0 1215500 -1322.1914 -1322.1914 1.3394938 0.41784235 2.0111845 1.5894544 -1322.1914 0 1215600 -1322.1914 -1322.1914 0.075503441 -0.58675343 -2.3511335 3.1643973 -1322.1914 0 1215700 -1322.1914 -1322.1914 -0.012942677 -0.067083924 0.12602454 -0.097768646 -1322.1914 0 1215714 -1322.1914 -1322.1914 -0.0018395968 -0.00087667388 -0.00062907983 -0.0040130366 -1322.1914 0 Loop time of 1.14706 on 1 procs for 509 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 = -1322.18065489 -1322.19141665 -1322.19141665 Force two-norm initial, final = 5.13684 9.22228e-06 Force max component initial, final = 4.13785 4.06378e-06 Final line search alpha, max atom move = 1 4.06378e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72482 | 0.72482 | 0.72482 | 0.0 | 63.19 Neigh | 0.24921 | 0.24921 | 0.24921 | 0.0 | 21.73 Comm | 0.07696 | 0.07696 | 0.07696 | 0.0 | 6.71 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.06 Other | | 0.09524 | | | 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: 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 = 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 : 1215714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215714 -1322.1841 -1322.1841 67.822007 1885.6117 -1684.6898 2.5440452 -1322.1841 0 1215800 -1322.1844 -1322.1844 -0.3680664 -0.32763351 -0.52761727 -0.24894842 -1322.1844 0 1215900 -1322.1844 -1322.1844 -0.062688027 0.0092450617 -0.133321 -0.063988139 -1322.1844 0 1216000 -1322.1844 -1322.1844 -0.018593988 0.027484647 -0.048365243 -0.03490137 -1322.1844 0 1216100 -1322.1844 -1322.1844 0.00093852466 0.001805464 9.7829816e-05 0.0009122802 -1322.1844 0 1216200 -1322.1844 -1322.1844 -7.1637706e-07 -1.2690182e-06 -9.6035647e-07 8.0243453e-08 -1322.1844 0 1216283 -1322.1844 -1322.1844 3.3881082e-07 -4.8161874e-08 9.1556531e-07 1.4902903e-07 -1322.1844 0 Loop time of 1.10458 on 1 procs for 569 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.18412527 -1322.18436426 -1322.18436426 Force two-norm initial, final = 2.56005 9.44564e-10 Force max component initial, final = 1.90908 9.27082e-10 Final line search alpha, max atom move = 1 9.27082e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93617 | 0.93617 | 0.93617 | 0.0 | 84.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06265 | 0.06265 | 0.06265 | 0.0 | 5.67 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.06 Other | | 0.1049 | | | 9.50 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: 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 = 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 : 1216283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216283 -1321.8124 -1321.8124 1804.8831 1660.6127 -1281.477 5035.5137 -1321.8124 0 1216300 -1321.8253 -1321.8253 -163.80229 160.51375 -727.91594 75.995321 -1321.8253 0 1216400 -1321.827 -1321.827 15.046603 62.006167 3.044341 -19.910698 -1321.827 0 1216500 -1321.827 -1321.827 -13.205289 -3.8181855 -3.9094728 -31.888209 -1321.827 0 1216600 -1321.827 -1321.827 0.27459881 -0.0099101303 -0.0038182228 0.83752477 -1321.827 0 1216700 -1321.827 -1321.827 0.14964853 0.18054254 0.33302432 -0.064621259 -1321.827 0 1216800 -1321.827 -1321.827 0.0028266163 0.0031440703 0.0034894217 0.0018463569 -1321.827 0 1216876 -1321.827 -1321.827 0.00027588623 0.00096096864 -0.00023341259 0.00010010263 -1321.827 0 Loop time of 1.14647 on 1 procs for 593 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 = -1321.81237327 -1321.82697783 -1321.82697783 Force two-norm initial, final = 5.74673 1.06512e-06 Force max component initial, final = 5.09821 9.73065e-07 Final line search alpha, max atom move = 1 9.73065e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80351 | 0.80351 | 0.80351 | 0.0 | 70.09 Neigh | 0.1914 | 0.1914 | 0.1914 | 0.0 | 16.69 Comm | 0.044441 | 0.044441 | 0.044441 | 0.0 | 3.88 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.07 Other | | 0.1061 | | | 9.26 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: 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 = 157 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 : 1216876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216876 -1321.1159 -1321.1159 3478.0508 1286.9567 -757.06113 9904.2569 -1321.1159 0 1216900 -1321.1632 -1321.1632 -17.707712 -414.76055 474.83341 -113.196 -1321.1632 0 1217000 -1321.1684 -1321.1684 -47.703503 -38.069374 25.930921 -130.97206 -1321.1684 0 1217100 -1321.1684 -1321.1684 8.9105762 -4.5451669 -4.0765059 35.353401 -1321.1684 0 1217200 -1321.1685 -1321.1685 26.149633 23.076256 37.680373 17.69227 -1321.1685 0 1217300 -1321.1685 -1321.1685 0.64787315 0.50166658 0.95622349 0.48572939 -1321.1685 0 1217400 -1321.1685 -1321.1685 -0.13765855 0.72283518 -1.2535484 0.11773755 -1321.1685 0 1217500 -1321.1685 -1321.1685 -0.0026287757 0.0072494054 -0.013750871 -0.0013848616 -1321.1685 0 1217600 -1321.1685 -1321.1685 1.0250491e-05 1.0824019e-05 9.6266459e-06 1.0300808e-05 -1321.1685 0 1217635 -1321.1685 -1321.1685 3.415839e-07 4.3972575e-07 2.4569814e-06 -1.8719554e-06 -1321.1685 0 Loop time of 2.3729 on 1 procs for 759 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.11585751 -1321.16845741 -1321.16845741 Force two-norm initial, final = 10.604 7.20004e-09 Force max component initial, final = 10.0294 2.48896e-09 Final line search alpha, max atom move = 1 2.48896e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7006 | 1.7006 | 1.7006 | 0.0 | 71.67 Neigh | 0.42473 | 0.42473 | 0.42473 | 0.0 | 17.90 Comm | 0.061494 | 0.061494 | 0.061494 | 0.0 | 2.59 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.05 Other | | 0.1847 | | | 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: 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 = 208 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 : 1217635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217635 -1320.2287 -1320.2287 4640.0697 743.38974 -278.47057 13455.29 -1320.2287 0 1217700 -1320.3179 -1320.3179 -526.5702 -625.51191 -602.48904 -351.70964 -1320.3179 0 1217800 -1320.3202 -1320.3202 -27.467768 -50.981032 6.4970628 -37.919334 -1320.3202 0 1217900 -1320.3203 -1320.3203 -4.3663278 -13.353961 5.9601154 -5.7051381 -1320.3203 0 1218000 -1320.3203 -1320.3203 0.90928892 11.148484 -7.4577703 -0.96284668 -1320.3203 0 1218100 -1320.3203 -1320.3203 0.16195298 0.14104486 0.20974035 0.13507372 -1320.3203 0 1218191 -1320.3203 -1320.3203 -0.073402616 -0.16689622 -0.050151898 -0.0031597248 -1320.3203 0 Loop time of 1.2182 on 1 procs for 556 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.22869175 -1320.32026537 -1320.32026537 Force two-norm initial, final = 14.2681 0.000178152 Force max component initial, final = 13.6299 0.000169158 Final line search alpha, max atom move = 1 0.000169158 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75338 | 0.75338 | 0.75338 | 0.0 | 61.84 Neigh | 0.28702 | 0.28702 | 0.28702 | 0.0 | 23.56 Comm | 0.085706 | 0.085706 | 0.085706 | 0.0 | 7.04 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.07 Other | | 0.09113 | | | 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: 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 = 236 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 : 1218191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218191 -1319.2878 -1319.2878 5052.4061 109.62304 30.676638 15016.919 -1319.2878 0 1218200 -1319.3758 -1319.3758 -3211.3834 -5279.5432 -7766.1145 3411.5074 -1319.3758 0 1218300 -1319.3991 -1319.3991 -37.451889 -21.2464 -80.440954 -10.668314 -1319.3991 0 1218400 -1319.3995 -1319.3995 -20.589208 -17.29407 -29.253838 -15.219715 -1319.3995 0 1218500 -1319.3995 -1319.3995 2.3736783 2.5139816 2.9610838 1.6459696 -1319.3995 0 1218600 -1319.3995 -1319.3995 1.8813022 1.4941111 2.0118914 2.1379042 -1319.3995 0 1218700 -1319.3995 -1319.3995 -1.5290925 0.24540966 -6.368637 1.5359498 -1319.3995 0 1218800 -1319.3995 -1319.3995 -0.16333636 -0.14643923 -0.43822796 0.094658113 -1319.3995 0 1218900 -1319.3995 -1319.3995 -0.48806273 -0.35922349 -0.54828177 -0.55668292 -1319.3995 0 1219000 -1319.3995 -1319.3995 -0.091665423 -0.036485273 -0.15825387 -0.080257123 -1319.3995 0 1219100 -1319.3995 -1319.3995 -0.01398422 -0.051323797 0.022319687 -0.01294855 -1319.3995 0 1219200 -1319.3995 -1319.3995 -0.024641445 -0.063622866 -0.030279131 0.019977662 -1319.3995 0 1219269 -1319.3995 -1319.3995 0.00067231979 0.017716404 -0.013167613 -0.0025318324 -1319.3995 0 Loop time of 2.42793 on 1 procs for 1078 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.28776343 -1319.39951723 -1319.39951723 Force two-norm initial, final = 15.9013 2.70549e-05 Force max component initial, final = 15.2189 1.79662e-05 Final line search alpha, max atom move = 1 1.79662e-05 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8248 | 1.8248 | 1.8248 | 0.0 | 75.16 Neigh | 0.2347 | 0.2347 | 0.2347 | 0.0 | 9.67 Comm | 0.10595 | 0.10595 | 0.10595 | 0.0 | 4.36 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.01 Modify | 0.0014975 | 0.0014975 | 0.0014975 | 0.0 | 0.06 Other | | 0.2607 | | | 10.74 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: 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 = 209 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 : 1219269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219269 -1318.3821 -1318.3821 5067.2546 -262.8163 200.51194 15264.068 -1318.3821 0 1219300 -1318.4854 -1318.4854 216.54136 264.33479 216.71445 168.57485 -1318.4854 0 1219400 -1318.4939 -1318.4939 -80.421256 -142.83706 112.18025 -210.60696 -1318.4939 0 1219500 -1318.4942 -1318.4942 -12.50177 -29.647628 11.49211 -19.349791 -1318.4942 0 1219600 -1318.4942 -1318.4942 2.6234838 6.166268 3.0645157 -1.3603324 -1318.4942 0 1219700 -1318.4942 -1318.4942 0.079555396 -1.7414123 1.5731072 0.40697126 -1318.4942 0 1219800 -1318.4942 -1318.4942 0.76000346 0.77749726 1.4515756 0.050937531 -1318.4942 0 1219900 -1318.4942 -1318.4942 -0.24228196 0.21815325 -0.31907141 -0.62592771 -1318.4942 0 1220000 -1318.4942 -1318.4942 -0.047196371 -0.090390787 -0.035556582 -0.015641744 -1318.4942 0 1220072 -1318.4942 -1318.4942 -0.0056574849 -0.067226984 0.05762835 -0.0073738211 -1318.4942 0 Loop time of 1.89381 on 1 procs for 803 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.38207786 -1318.49423232 -1318.49423232 Force two-norm initial, final = 16.151 9.13211e-05 Force max component initial, final = 15.4774 6.8211e-05 Final line search alpha, max atom move = 1 6.8211e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2589 | 1.2589 | 1.2589 | 0.0 | 66.48 Neigh | 0.35166 | 0.35166 | 0.35166 | 0.0 | 18.57 Comm | 0.10208 | 0.10208 | 0.10208 | 0.0 | 5.39 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.05 Other | | 0.1799 | | | 9.50 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: 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 = 257 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 : 1220072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220072 -1317.5571 -1317.5571 4722.4249 -551.57141 292.39601 14426.45 -1317.5571 0 1220100 -1317.6479 -1317.6479 -239.33796 -237.15138 -221.82429 -259.03823 -1317.6479 0 1220200 -1317.6563 -1317.6563 297.95845 305.24007 449.73601 138.89928 -1317.6563 0 1220300 -1317.6565 -1317.6565 -4.9878094 -0.2426504 -4.1513391 -10.569439 -1317.6565 0 1220400 -1317.6565 -1317.6565 -2.5061568 -0.34432018 -7.2475372 0.073386971 -1317.6565 0 1220500 -1317.6565 -1317.6565 0.43104722 -1.7730626 -0.4120559 3.4782602 -1317.6565 0 1220600 -1317.6565 -1317.6565 -0.066476031 -0.1215269 -0.11273907 0.034837873 -1317.6565 0 1220700 -1317.6565 -1317.6565 0.000591928 0.00039618664 -6.1862834e-06 0.0013857836 -1317.6565 0 1220800 -1317.6565 -1317.6565 -1.4302854e-05 -1.4318573e-05 -1.4514565e-05 -1.4075425e-05 -1317.6565 0 1220900 -1317.6565 -1317.6565 -9.8051865e-08 8.1400379e-08 -3.7095685e-08 -3.3846029e-07 -1317.6565 0 1220907 -1317.6565 -1317.6565 -5.1636915e-07 -3.857025e-07 -9.3363937e-08 -1.070041e-06 -1317.6565 0 Loop time of 3.01614 on 1 procs for 835 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.55711601 -1317.6565412 -1317.6565412 Force two-norm initial, final = 15.2657 1.16063e-09 Force max component initial, final = 14.6359 1.08554e-09 Final line search alpha, max atom move = 1 1.08554e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.13 | 2.13 | 2.13 | 0.0 | 70.62 Neigh | 0.41269 | 0.41269 | 0.41269 | 0.0 | 13.68 Comm | 0.1789 | 0.1789 | 0.1789 | 0.0 | 5.93 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.04 Other | | 0.2931 | | | 9.72 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: 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 = 215 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 : 1220907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220907 -1317.9168 -1317.9168 -1361.8682 -293.26728 365.6563 -4157.9937 -1317.9168 0 1221000 -1317.9263 -1317.9263 39.487182 200.23889 -203.88701 122.10967 -1317.9263 0 1221100 -1317.9265 -1317.9265 -0.78356638 28.955913 -16.097322 -15.20929 -1317.9265 0 1221200 -1317.9265 -1317.9265 -4.8580867 -3.7093334 -11.155134 0.29020692 -1317.9265 0 1221300 -1317.9265 -1317.9265 0.74253263 0.31311988 0.88695203 1.027526 -1317.9265 0 1221400 -1317.9265 -1317.9265 0.15675309 0.16171164 0.21387638 0.094671252 -1317.9265 0 1221466 -1317.9265 -1317.9265 0.48659495 0.45873777 0.75246402 0.24858307 -1317.9265 0 Loop time of 1.84334 on 1 procs for 559 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.91681025 -1317.92647603 -1317.92647603 Force two-norm initial, final = 4.41549 0.00101217 Force max component initial, final = 4.2206 0.000763647 Final line search alpha, max atom move = 1 0.000763647 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1428 | 1.1428 | 1.1428 | 0.0 | 62.00 Neigh | 0.51743 | 0.51743 | 0.51743 | 0.0 | 28.07 Comm | 0.06811 | 0.06811 | 0.06811 | 0.0 | 3.69 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.05 Other | | 0.1139 | | | 6.18 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: 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 = 228 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 : 1221466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221466 -1317.1068 -1317.1068 4237.5209 -728.39255 449.71416 12991.241 -1317.1068 0 1221500 -1317.1801 -1317.1801 251.42272 125.67963 161.02654 467.56198 -1317.1801 0 1221600 -1317.1864 -1317.1864 30.138705 45.645712 22.546823 22.22358 -1317.1864 0 1221700 -1317.1865 -1317.1865 -14.186771 -10.069352 -2.5950366 -29.895924 -1317.1865 0 1221800 -1317.1865 -1317.1865 -12.922593 -12.25916 -12.002889 -14.505728 -1317.1865 0 1221900 -1317.1865 -1317.1865 -0.54531855 -0.45265222 -0.1548347 -1.0284687 -1317.1865 0 1222000 -1317.1865 -1317.1865 0.088874032 -0.046456553 0.070225177 0.24285347 -1317.1865 0 1222100 -1317.1865 -1317.1865 0.1543457 0.20361241 0.22645674 0.032967958 -1317.1865 0 1222200 -1317.1865 -1317.1865 -0.26710163 -0.087200434 -0.54165901 -0.17244543 -1317.1865 0 1222215 -1317.1865 -1317.1865 0.049113277 0.11533627 -0.071897094 0.10390066 -1317.1865 0 Loop time of 2.66426 on 1 procs for 749 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.10677577 -1317.18650542 -1317.18650542 Force two-norm initial, final = 13.7457 0.000195557 Force max component initial, final = 13.1845 0.000117118 Final line search alpha, max atom move = 1 0.000117118 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.855 | 1.855 | 1.855 | 0.0 | 69.63 Neigh | 0.4458 | 0.4458 | 0.4458 | 0.0 | 16.73 Comm | 0.099688 | 0.099688 | 0.099688 | 0.0 | 3.74 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.04 Other | | 0.2625 | | | 9.85 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: 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 = 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 : 1222215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222215 -1316.4895 -1316.4895 3576.5961 -834.04528 376.74116 11187.092 -1316.4895 0 1222300 -1316.549 -1316.549 14.586999 69.257421 38.238711 -63.735134 -1316.549 0 1222400 -1316.5496 -1316.5496 -15.064409 -14.618561 -40.051622 9.4769542 -1316.5496 0 1222500 -1316.5496 -1316.5496 2.8620371 -2.8048823 7.7363169 3.6546768 -1316.5496 0 1222600 -1316.5496 -1316.5496 -1.1023978 -1.1682385 -1.0790488 -1.0599063 -1316.5496 0 1222700 -1316.5496 -1316.5496 -0.022907674 0.11463918 -0.083894606 -0.099467595 -1316.5496 0 1222800 -1316.5496 -1316.5496 -0.018994659 -0.01433152 -0.078151431 0.035498974 -1316.5496 0 1222900 -1316.5496 -1316.5496 -0.0003575126 -0.00065132604 -0.00056151693 0.00014030515 -1316.5496 0 1223000 -1316.5496 -1316.5496 -7.4878792e-08 -7.449828e-08 -3.5131264e-08 -1.1500683e-07 -1316.5496 0 1223044 -1316.5496 -1316.5496 3.4845355e-08 1.6709448e-07 -2.831864e-08 -3.4239775e-08 -1316.5496 0 Loop time of 2.61144 on 1 procs for 829 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.48947303 -1316.54960324 -1316.54960324 Force two-norm initial, final = 11.8542 2.08036e-10 Force max component initial, final = 11.3591 1.69745e-10 Final line search alpha, max atom move = 1 1.69745e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8497 | 1.8497 | 1.8497 | 0.0 | 70.83 Neigh | 0.42848 | 0.42848 | 0.42848 | 0.0 | 16.41 Comm | 0.098054 | 0.098054 | 0.098054 | 0.0 | 3.75 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.04 Other | | 0.234 | | | 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: 59585 ave 59585 max 59585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59585 Ave neighs/atom = 513.664 Neighbor list builds = 234 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 : 1223044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223044 -1315.9764 -1315.9764 2962.102 -809.40083 336.70531 9359.0016 -1315.9764 0 1223100 -1316.0178 -1316.0178 119.02159 -531.25523 506.89352 381.42649 -1316.0178 0 1223200 -1316.019 -1316.019 -71.701458 -25.23971 -121.73 -68.134668 -1316.019 0 1223300 -1316.019 -1316.019 9.0489692 24.540778 -32.27407 34.880199 -1316.019 0 1223400 -1316.019 -1316.019 2.0431166 -0.96026004 9.9380561 -2.8484462 -1316.019 0 1223500 -1316.019 -1316.019 -1.1867566 -0.26826653 -2.3116853 -0.98031791 -1316.019 0 1223600 -1316.019 -1316.019 -0.69884897 -0.79712608 -0.37913066 -0.92029016 -1316.019 0 1223642 -1316.019 -1316.019 -0.0017381833 0.32603129 -0.25001034 -0.081235504 -1316.019 0 Loop time of 2.29788 on 1 procs for 598 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.97636374 -1316.01897384 -1316.01897384 Force two-norm initial, final = 9.92525 0.000439309 Force max component initial, final = 9.5069 0.000331319 Final line search alpha, max atom move = 1 0.000331319 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4663 | 1.4663 | 1.4663 | 0.0 | 63.81 Neigh | 0.52866 | 0.52866 | 0.52866 | 0.0 | 23.01 Comm | 0.1024 | 0.1024 | 0.1024 | 0.0 | 4.46 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.04 Other | | 0.1995 | | | 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: 59545 ave 59545 max 59545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59545 Ave neighs/atom = 513.319 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 : 1223642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223642 -1315.5662 -1315.5662 2400.2897 -663.69385 301.31797 7563.2449 -1315.5662 0 1223700 -1315.5936 -1315.5936 -171.77024 -85.656654 -347.20395 -82.450109 -1315.5936 0 1223800 -1315.5941 -1315.5941 4.9210347 19.63256 -142.48968 137.62022 -1315.5941 0 1223900 -1315.5941 -1315.5941 2.0860166 0.8033592 3.4150742 2.0396164 -1315.5941 0 1224000 -1315.5941 -1315.5941 0.679188 -2.9365453 5.7304344 -0.7563251 -1315.5941 0 1224100 -1315.5941 -1315.5941 -0.45846622 -0.67702167 -0.89675841 0.19838143 -1315.5941 0 1224155 -1315.5941 -1315.5941 -0.019137755 0.012468447 -0.00014287434 -0.069738838 -1315.5941 0 Loop time of 1.29768 on 1 procs for 513 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.56615282 -1315.59410827 -1315.59410827 Force two-norm initial, final = 8.01776 8.41851e-05 Force max component initial, final = 7.68555 7.08666e-05 Final line search alpha, max atom move = 1 7.08666e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82693 | 0.82693 | 0.82693 | 0.0 | 63.72 Neigh | 0.302 | 0.302 | 0.302 | 0.0 | 23.27 Comm | 0.059189 | 0.059189 | 0.059189 | 0.0 | 4.56 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.06 Other | | 0.1086 | | | 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: 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 = 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 : 1224155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224155 -1315.2558 -1315.2558 1790.4216 -553.59521 208.40788 5716.4522 -1315.2558 0 1224200 -1315.2716 -1315.2716 -105.4686 311.11083 -601.11612 -26.400497 -1315.2716 0 1224300 -1315.272 -1315.272 4.7442558 3.5681172 5.2224367 5.4422136 -1315.272 0 1224400 -1315.272 -1315.272 -8.6973525 -13.778137 -11.591833 -0.72208681 -1315.272 0 1224500 -1315.272 -1315.272 -2.5401685 -1.6728489 -2.9286585 -3.0189979 -1315.272 0 1224600 -1315.272 -1315.272 -0.026130953 -0.074162016 -0.11981918 0.11558834 -1315.272 0 1224654 -1315.272 -1315.272 -0.08140465 0.057752873 0.054551801 -0.35651862 -1315.272 0 Loop time of 1.18347 on 1 procs for 499 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.25582712 -1315.27204271 -1315.27204271 Force two-norm initial, final = 6.06333 0.000376886 Force max component initial, final = 5.81064 0.000362393 Final line search alpha, max atom move = 1 0.000362393 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76274 | 0.76274 | 0.76274 | 0.0 | 64.45 Neigh | 0.26263 | 0.26263 | 0.26263 | 0.0 | 22.19 Comm | 0.042155 | 0.042155 | 0.042155 | 0.0 | 3.56 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.06 Other | | 0.1151 | | | 9.72 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: 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 = 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 : 1224654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224654 -1315.0421 -1315.0421 1233.2467 -429.33548 180.56029 3948.5153 -1315.0421 0 1224700 -1315.0494 -1315.0494 -297.21133 -91.059758 -267.6573 -532.91694 -1315.0494 0 1224800 -1315.0499 -1315.0499 5.341625 3.7516991 6.4145782 5.8585978 -1315.0499 0 1224900 -1315.0499 -1315.0499 -2.3146183 -1.4937048 0.29828808 -5.7484383 -1315.0499 0 1225000 -1315.0499 -1315.0499 2.9467967 6.5215548 -0.22776519 2.5466006 -1315.0499 0 1225100 -1315.0499 -1315.0499 0.25121839 0.29453287 0.094261905 0.36486039 -1315.0499 0 1225200 -1315.0499 -1315.0499 -0.0044471825 -0.010618078 -0.0016394357 -0.0010840341 -1315.0499 0 1225300 -1315.0499 -1315.0499 -0.00055405465 -0.0007231097 -0.00014116818 -0.00079788607 -1315.0499 0 1225400 -1315.0499 -1315.0499 5.2774793e-05 5.9429224e-05 6.1479465e-05 3.741569e-05 -1315.0499 0 1225500 -1315.0499 -1315.0499 -3.2140287e-08 5.5439584e-09 -3.5936813e-08 -6.6028005e-08 -1315.0499 0 1225519 -1315.0499 -1315.0499 -2.4212324e-08 -1.1842035e-07 -4.1775864e-09 4.9960969e-08 -1315.0499 0 Loop time of 2.10708 on 1 procs for 865 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 = -1315.04209161 -1315.0499009 -1315.0499009 Force two-norm initial, final = 4.19222 1.37292e-10 Force max component initial, final = 4.0145 1.20421e-10 Final line search alpha, max atom move = 1 1.20421e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5854 | 1.5854 | 1.5854 | 0.0 | 75.24 Neigh | 0.2443 | 0.2443 | 0.2443 | 0.0 | 11.59 Comm | 0.093904 | 0.093904 | 0.093904 | 0.0 | 4.46 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.06 Other | | 0.182 | | | 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: 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 = 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 : 1225519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225519 -1314.9225 -1314.9225 739.68662 -144.85314 103.39508 2260.5179 -1314.9225 0 1225600 -1314.925 -1314.925 -13.064808 -20.937311 -15.125619 -3.1314932 -1314.925 0 1225700 -1314.925 -1314.925 -0.038053005 0.44124265 -0.39606596 -0.1593357 -1314.925 0 1225800 -1314.925 -1314.925 0.099839624 -0.025217681 0.24581313 0.078923424 -1314.925 0 1225900 -1314.925 -1314.925 -0.16271932 -0.16550044 -0.28436172 -0.03829579 -1314.925 0 1226000 -1314.925 -1314.925 -0.0019277128 0.00059622627 -0.0013691317 -0.005010233 -1314.925 0 1226100 -1314.925 -1314.925 -6.3995168e-06 -8.2123191e-06 -1.6564188e-05 5.5779563e-06 -1314.925 0 1226182 -1314.925 -1314.925 -2.9529508e-07 -2.5450409e-07 -3.1282625e-07 -3.185549e-07 -1314.925 0 Loop time of 1.29967 on 1 procs for 663 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.9224736 -1314.92499973 -1314.92499973 Force two-norm initial, final = 2.38784 6.09348e-10 Force max component initial, final = 2.29867 3.23933e-10 Final line search alpha, max atom move = 1 3.23933e-10 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95265 | 0.95265 | 0.95265 | 0.0 | 73.30 Neigh | 0.14648 | 0.14648 | 0.14648 | 0.0 | 11.27 Comm | 0.047936 | 0.047936 | 0.047936 | 0.0 | 3.69 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.06 Other | | 0.1516 | | | 11.66 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: 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 = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226182 -1314.8962 -1314.8962 136.95978 -62.309527 10.820169 462.36869 -1314.8962 0 1226200 -1314.8963 -1314.8963 -4.9801648 -21.584108 4.602671 2.0409431 -1314.8963 0 1226300 -1314.8963 -1314.8963 -2.2009335 -2.1191743 -1.233653 -3.2499733 -1314.8963 0 1226400 -1314.8963 -1314.8963 0.22684789 -0.065168324 0.18850548 0.55720651 -1314.8963 0 1226500 -1314.8963 -1314.8963 0.095651185 0.056731977 0.20155739 0.028664186 -1314.8963 0 1226533 -1314.8963 -1314.8963 -0.10452846 -0.076862253 -0.079580182 -0.15714296 -1314.8963 0 Loop time of 0.750742 on 1 procs for 351 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.89621196 -1314.89633855 -1314.89633855 Force two-norm initial, final = 0.495347 0.00026163 Force max component initial, final = 0.470218 0.000159811 Final line search alpha, max atom move = 1 0.000159811 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55439 | 0.55439 | 0.55439 | 0.0 | 73.85 Neigh | 0.073802 | 0.073802 | 0.073802 | 0.0 | 9.83 Comm | 0.045785 | 0.045785 | 0.045785 | 0.0 | 6.10 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.06 Other | | 0.07612 | | | 10.14 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: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226533 -1314.9624 -1314.9624 -344.69983 130.78996 -42.209806 -1122.6796 -1314.9624 0 1226600 -1314.9631 -1314.9631 58.189872 155.91927 71.453386 -52.803041 -1314.9631 0 1226700 -1314.9631 -1314.9631 12.795886 8.9604731 24.263191 5.1639954 -1314.9631 0 1226800 -1314.9631 -1314.9631 -0.021494931 -1.6620728 1.1054158 0.49217224 -1314.9631 0 1226900 -1314.9631 -1314.9631 0.5972254 0.67235464 -0.43992126 1.5592428 -1314.9631 0 1227000 -1314.9631 -1314.9631 -0.19283069 0.050600069 -0.90894 0.27984786 -1314.9631 0 1227100 -1314.9631 -1314.9631 -0.00024378247 -0.0018202105 0.0018976063 -0.00080874317 -1314.9631 0 1227200 -1314.9631 -1314.9631 -9.4203941e-06 -1.292426e-05 1.4455073e-06 -1.678243e-05 -1314.9631 0 1227252 -1314.9631 -1314.9631 -1.0029899e-06 -2.1319176e-06 7.6072033e-07 -1.6377724e-06 -1314.9631 0 Loop time of 1.56698 on 1 procs for 719 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.96242482 -1314.96309716 -1314.96309716 Force two-norm initial, final = 1.19311 4.44295e-09 Force max component initial, final = 1.14176 2.16804e-09 Final line search alpha, max atom move = 1 2.16804e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2497 | 1.2497 | 1.2497 | 0.0 | 79.75 Neigh | 0.11461 | 0.11461 | 0.11461 | 0.0 | 7.31 Comm | 0.073354 | 0.073354 | 0.073354 | 0.0 | 4.68 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.06 Other | | 0.1282 | | | 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: 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 = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227252 -1315.1218 -1315.1218 -814.70882 337.20607 -64.898564 -2716.434 -1315.1218 0 1227300 -1315.1257 -1315.1257 -2.8175266 -45.272816 4.8664805 31.953756 -1315.1257 0 1227400 -1315.1258 -1315.1258 -64.730487 -77.510351 -73.656481 -43.024628 -1315.1258 0 1227500 -1315.1258 -1315.1258 1.5949678 1.5943259 2.6528548 0.53772281 -1315.1258 0 1227600 -1315.1258 -1315.1258 -0.20816167 0.36221504 0.20005479 -1.1867548 -1315.1258 0 1227700 -1315.1258 -1315.1258 0.2535197 0.23620663 0.25679763 0.26755483 -1315.1258 0 1227800 -1315.1258 -1315.1258 -0.10585987 -0.37683023 0.013369936 0.045880686 -1315.1258 0 1227900 -1315.1258 -1315.1258 -0.025360014 -0.080266532 0.069472362 -0.065285871 -1315.1258 0 1228000 -1315.1258 -1315.1258 -0.0055963329 -0.0064205871 -0.0038392322 -0.0065291793 -1315.1258 0 1228097 -1315.1258 -1315.1258 0.00042160049 0.00082961439 -0.00098620117 0.0014213883 -1315.1258 0 Loop time of 2.61328 on 1 procs for 845 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.12183714 -1315.12583114 -1315.12583114 Force two-norm initial, final = 2.88752 1.95567e-06 Force max component initial, final = 2.76247 1.44548e-06 Final line search alpha, max atom move = 1 1.44548e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0726 | 2.0726 | 2.0726 | 0.0 | 79.31 Neigh | 0.2299 | 0.2299 | 0.2299 | 0.0 | 8.80 Comm | 0.099694 | 0.099694 | 0.099694 | 0.0 | 3.81 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.05 Other | | 0.2096 | | | 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: 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 = 129 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 : 1228097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228097 -1315.3764 -1315.3764 -1350.6248 402.66528 -157.22148 -4297.3182 -1315.3764 0 1228100 -1315.3779 -1315.3779 213.33322 -2669.9793 -957.84511 4267.8241 -1315.3779 0 1228200 -1315.3865 -1315.3865 123.37216 128.80895 121.59729 119.71024 -1315.3865 0 1228300 -1315.3865 -1315.3865 -35.297038 -46.312375 -3.9950324 -55.583708 -1315.3865 0 1228400 -1315.3865 -1315.3865 2.4197746 2.642622 2.6521811 1.9645207 -1315.3865 0 1228500 -1315.3865 -1315.3865 0.0032727481 0.21968235 -0.11384664 -0.096017471 -1315.3865 0 1228600 -1315.3865 -1315.3865 -0.0052691393 -0.004635458 -0.0044608016 -0.0067111582 -1315.3865 0 1228700 -1315.3865 -1315.3865 -5.2784341e-05 -4.0552577e-05 -4.552466e-05 -7.2275784e-05 -1315.3865 0 1228800 -1315.3865 -1315.3865 8.3639678e-07 4.480574e-06 6.8377805e-06 -8.8091641e-06 -1315.3865 0 1228887 -1315.3865 -1315.3865 5.3259046e-08 9.9997983e-09 3.7381011e-08 1.1239633e-07 -1315.3865 0 Loop time of 1.45392 on 1 procs for 790 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.37639575 -1315.38654809 -1315.38654809 Force two-norm initial, final = 4.555 2.27743e-10 Force max component initial, final = 4.36964 1.14288e-10 Final line search alpha, max atom move = 1 1.14288e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.082 | 1.082 | 1.082 | 0.0 | 74.42 Neigh | 0.13956 | 0.13956 | 0.13956 | 0.0 | 9.60 Comm | 0.052049 | 0.052049 | 0.052049 | 0.0 | 3.58 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.07 Other | | 0.1791 | | | 12.32 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: 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 = 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 : 1228887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228887 -1315.7288 -1315.7288 -1848.6787 492.68074 -215.02687 -5823.6899 -1315.7288 0 1228900 -1315.744 -1315.744 -240.82206 -200.48631 -178.84731 -343.13257 -1315.744 0 1229000 -1315.7478 -1315.7478 -1.0032124 10.406449 6.6108345 -20.026921 -1315.7478 0 1229100 -1315.7478 -1315.7478 -6.9648711 -3.4255213 -8.3268868 -9.1422051 -1315.7478 0 1229200 -1315.7478 -1315.7478 6.3809505 7.0280853 3.5514782 8.563288 -1315.7478 0 1229300 -1315.7478 -1315.7478 0.060145146 0.5688343 -0.11222504 -0.27617383 -1315.7478 0 1229400 -1315.7478 -1315.7478 -0.12687807 -0.22886506 -0.16663353 0.01486438 -1315.7478 0 1229472 -1315.7478 -1315.7478 -0.076251036 -0.11268259 -0.14653075 0.030460227 -1315.7478 0 Loop time of 1.56253 on 1 procs for 585 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.72880877 -1315.74784792 -1315.74784792 Force two-norm initial, final = 6.16933 0.000319539 Force max component initial, final = 5.92058 0.000148934 Final line search alpha, max atom move = 1 0.000148934 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1617 | 1.1617 | 1.1617 | 0.0 | 74.35 Neigh | 0.21235 | 0.21235 | 0.21235 | 0.0 | 13.59 Comm | 0.058905 | 0.058905 | 0.058905 | 0.0 | 3.77 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.05 Other | | 0.1285 | | | 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: 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 = 184 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 : 1229472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229472 -1316.1823 -1316.1823 -2329.501 599.64508 -287.44847 -7300.6996 -1316.1823 0 1229500 -1316.2097 -1316.2097 541.71511 67.76286 1541.5889 15.793543 -1316.2097 0 1229600 -1316.2128 -1316.2128 76.883244 52.249791 204.0397 -25.639764 -1316.2128 0 1229700 -1316.2129 -1316.2129 -31.094443 -106.17875 -24.43577 37.331186 -1316.2129 0 1229800 -1316.2129 -1316.2129 -1.4474818 -1.0940211 -2.6182869 -0.63013729 -1316.2129 0 1229900 -1316.2129 -1316.2129 -0.029881022 0.87149606 0.045308701 -1.0064478 -1316.2129 0 1230000 -1316.2129 -1316.2129 0.027328814 0.12410936 -0.086876727 0.044753806 -1316.2129 0 1230100 -1316.2129 -1316.2129 -0.0027854068 -0.0036785591 0.00081086306 -0.0054885244 -1316.2129 0 1230193 -1316.2129 -1316.2129 9.0295368e-07 2.4188933e-06 -7.3191384e-07 1.0218816e-06 -1316.2129 0 Loop time of 2.8036 on 1 procs for 721 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.18232953 -1316.21290652 -1316.21290652 Force two-norm initial, final = 7.73479 8.33622e-09 Force max component initial, final = 7.42024 2.45761e-09 Final line search alpha, max atom move = 1 2.45761e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9819 | 1.9819 | 1.9819 | 0.0 | 70.69 Neigh | 0.45931 | 0.45931 | 0.45931 | 0.0 | 16.38 Comm | 0.1347 | 0.1347 | 0.1347 | 0.0 | 4.80 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.04 Other | | 0.2265 | | | 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: 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 = 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 : 1230193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230193 -1316.7393 -1316.7393 -2786.6015 652.74752 -308.68772 -8703.8643 -1316.7393 0 1230200 -1316.7693 -1316.7693 311.12704 529.10169 -148.2607 552.54012 -1316.7693 0 1230300 -1316.7837 -1316.7837 -48.96074 -46.43563 14.013806 -114.4604 -1316.7837 0 1230400 -1316.7838 -1316.7838 6.3113619 36.969796 -0.3199636 -17.715746 -1316.7838 0 1230500 -1316.7838 -1316.7838 1.3604588 2.7685086 1.791474 -0.47860635 -1316.7838 0 1230600 -1316.7838 -1316.7838 1.0442998 1.2025082 1.1634232 0.76696794 -1316.7838 0 1230700 -1316.7838 -1316.7838 0.22740082 -0.67840341 0.61329394 0.74731195 -1316.7838 0 1230800 -1316.7838 -1316.7838 0.087091948 0.15516198 -0.069964819 0.17607869 -1316.7838 0 1230900 -1316.7838 -1316.7838 -0.00012336803 0.0023088403 -5.136732e-05 -0.0026275771 -1316.7838 0 1231000 -1316.7838 -1316.7838 -3.8302414e-05 -3.5805562e-05 -3.4415795e-05 -4.4685885e-05 -1316.7838 0 1231049 -1316.7838 -1316.7838 -9.8272775e-07 -2.3109646e-07 -5.6116017e-07 -2.1559266e-06 -1316.7838 0 Loop time of 2.0548 on 1 procs for 856 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.73932008 -1316.78381014 -1316.78381014 Force two-norm initial, final = 9.2179 2.63416e-09 Force max component initial, final = 8.84349 2.19052e-09 Final line search alpha, max atom move = 1 2.19052e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5586 | 1.5586 | 1.5586 | 0.0 | 75.85 Neigh | 0.23859 | 0.23859 | 0.23859 | 0.0 | 11.61 Comm | 0.066472 | 0.066472 | 0.066472 | 0.0 | 3.23 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Modify | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.06 Other | | 0.1895 | | | 9.22 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: 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 = 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 : 1231049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231049 -1317.4007 -1317.4007 -3250.697 640.19755 -386.4849 -10005.804 -1317.4007 0 1231100 -1317.4584 -1317.4584 -88.088347 -53.94834 -150.67238 -59.644318 -1317.4584 0 1231200 -1317.4606 -1317.4606 -40.623468 -93.543739 121.10662 -149.43329 -1317.4606 0 1231300 -1317.4608 -1317.4608 5.4277392 -23.505471 35.112398 4.6762909 -1317.4608 0 1231400 -1317.4608 -1317.4608 1.2125632 1.7099135 -0.85186687 2.779643 -1317.4608 0 1231500 -1317.4608 -1317.4608 -0.850964 -3.6410997 1.9892892 -0.90108148 -1317.4608 0 1231600 -1317.4608 -1317.4608 0.54880166 2.1670185 -0.84246019 0.32184669 -1317.4608 0 1231700 -1317.4608 -1317.4608 0.0036279131 0.033969388 -0.14410914 0.12102349 -1317.4608 0 1231800 -1317.4608 -1317.4608 -1.6047678e-05 8.4243018e-05 6.1245223e-05 -0.00019363127 -1317.4608 0 1231900 -1317.4608 -1317.4608 3.1103058e-08 -2.2462691e-07 4.5760733e-07 -1.3967125e-07 -1317.4608 0 1231940 -1317.4608 -1317.4608 1.5833601e-07 6.5813526e-07 2.3680299e-08 -2.0680753e-07 -1317.4608 0 Loop time of 3.01965 on 1 procs for 891 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.40070037 -1317.46078276 -1317.46078276 Force two-norm initial, final = 10.5931 7.14778e-10 Force max component initial, final = 10.1623 6.68085e-10 Final line search alpha, max atom move = 1 6.68085e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0796 | 2.0796 | 2.0796 | 0.0 | 68.87 Neigh | 0.59076 | 0.59076 | 0.59076 | 0.0 | 19.56 Comm | 0.13999 | 0.13999 | 0.13999 | 0.0 | 4.64 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.04 Other | | 0.2078 | | | 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: 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 = 258 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 : 1231940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231940 -1318.1605 -1318.1605 -3661.275 579.53168 -371.56439 -11191.792 -1318.1605 0 1232000 -1318.2341 -1318.2341 -318.59011 -849.31996 468.02155 -574.47193 -1318.2341 0 1232100 -1318.236 -1318.236 8.3512537 22.962235 -7.8908394 9.982366 -1318.236 0 1232200 -1318.2361 -1318.2361 24.032637 -3.8294019 20.428098 55.499215 -1318.2361 0 1232300 -1318.2361 -1318.2361 0.65685659 0.93488514 0.53220458 0.50348004 -1318.2361 0 1232400 -1318.2361 -1318.2361 -0.054156455 0.25824548 -0.059096951 -0.36161789 -1318.2361 0 1232500 -1318.2361 -1318.2361 0.0070460163 0.11327274 -0.010877009 -0.081257678 -1318.2361 0 1232600 -1318.2361 -1318.2361 0.00093468555 -0.004412907 0.0057322707 0.0014846929 -1318.2361 0 1232700 -1318.2361 -1318.2361 0.00085931631 0.00048362841 0.00076188477 0.0013324357 -1318.2361 0 1232800 -1318.2361 -1318.2361 2.7684933e-08 3.7258451e-07 1.4534318e-07 -4.3487289e-07 -1318.2361 0 1232851 -1318.2361 -1318.2361 -1.5934799e-07 3.4727061e-07 -2.7787041e-07 -5.4744418e-07 -1318.2361 0 Loop time of 3.13761 on 1 procs for 911 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.16046552 -1318.23608928 -1318.23608928 Force two-norm initial, final = 11.8356 7.20924e-10 Force max component initial, final = 11.3617 5.55775e-10 Final line search alpha, max atom move = 1 5.55775e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2404 | 2.2404 | 2.2404 | 0.0 | 71.40 Neigh | 0.45203 | 0.45203 | 0.45203 | 0.0 | 14.41 Comm | 0.15483 | 0.15483 | 0.15483 | 0.0 | 4.93 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.04 Other | | 0.2888 | | | 9.21 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: 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 = 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 : 1232851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232851 -1318.9999 -1318.9999 -3902.1113 424.70558 -333.10679 -11797.933 -1318.9999 0 1232900 -1319.0827 -1319.0827 -80.493436 -105.2724 -116.46229 -19.74562 -1319.0827 0 1233000 -1319.087 -1319.087 1.4157618 27.635058 -18.017832 -5.3699406 -1319.087 0 1233100 -1319.087 -1319.087 15.41626 50.855242 -31.803354 27.196893 -1319.087 0 1233200 -1319.0871 -1319.0871 2.3022474 2.1118585 4.2902079 0.5046759 -1319.0871 0 1233300 -1319.0871 -1319.0871 0.074411628 -0.27570016 0.37368128 0.12525376 -1319.0871 0 1233400 -1319.0871 -1319.0871 -0.019524523 -0.012012368 -0.097522636 0.050961435 -1319.0871 0 1233500 -1319.0871 -1319.0871 -0.0015439749 -0.0041515939 0.00030795136 -0.00078828228 -1319.0871 0 1233600 -1319.0871 -1319.0871 6.3403495e-06 1.7066068e-05 3.3477805e-05 -3.1522824e-05 -1319.0871 0 1233667 -1319.0871 -1319.0871 -4.9363912e-09 7.7449013e-08 5.0698501e-08 -1.4295669e-07 -1319.0871 0 Loop time of 3.21162 on 1 procs for 816 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.99987478 -1319.08705704 -1319.08705704 Force two-norm initial, final = 12.4827 2.32421e-10 Force max component initial, final = 11.9712 1.45063e-10 Final line search alpha, max atom move = 1 1.45063e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2764 | 2.2764 | 2.2764 | 0.0 | 70.88 Neigh | 0.45665 | 0.45665 | 0.45665 | 0.0 | 14.22 Comm | 0.17035 | 0.17035 | 0.17035 | 0.0 | 5.30 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.04 Other | | 0.3068 | | | 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: 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 = 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 : 1233667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233667 -1319.8783 -1319.8783 -3994.399 175.39519 -244.06871 -11914.523 -1319.8783 0 1233700 -1319.963 -1319.963 -310.04107 -177.4972 -2337.6987 1585.0726 -1319.963 0 1233800 -1319.9687 -1319.9687 -142.05549 -281.14669 109.47819 -254.49798 -1319.9687 0 1233900 -1319.9689 -1319.9689 -4.9881101 137.01095 -95.160842 -56.814442 -1319.9689 0 1234000 -1319.9689 -1319.9689 1.2788058 -27.067529 34.411465 -3.5075195 -1319.9689 0 1234100 -1319.9689 -1319.9689 -0.21514699 -0.46199094 0.84970935 -1.0331594 -1319.9689 0 1234200 -1319.9689 -1319.9689 0.04986425 0.044437288 -0.012476297 0.11763176 -1319.9689 0 1234300 -1319.9689 -1319.9689 0.0025105316 0.018539521 -0.049331945 0.038324018 -1319.9689 0 1234400 -1319.9689 -1319.9689 0.00045978492 0.01919049 0.00017185514 -0.01798299 -1319.9689 0 1234500 -1319.9689 -1319.9689 -1.7083722e-06 -2.998207e-06 5.2798079e-07 -2.6548905e-06 -1319.9689 0 1234530 -1319.9689 -1319.9689 5.554085e-08 -4.2624768e-09 6.7257291e-08 1.0362774e-07 -1319.9689 0 Loop time of 2.83999 on 1 procs for 863 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.87825805 -1319.9689025 -1319.9689025 Force two-norm initial, final = 12.6055 1.62439e-10 Force max component initial, final = 12.0833 1.05102e-10 Final line search alpha, max atom move = 1 1.05102e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8922 | 1.8922 | 1.8922 | 0.0 | 66.63 Neigh | 0.53612 | 0.53612 | 0.53612 | 0.0 | 18.88 Comm | 0.12282 | 0.12282 | 0.12282 | 0.0 | 4.32 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.04 Other | | 0.2874 | | | 10.12 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: 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 = 218 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 : 1234530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234530 -1320.7264 -1320.7264 -3760.1962 -140.20771 -43.43911 -11096.942 -1320.7264 0 1234600 -1320.8043 -1320.8043 -142.24639 -369.18407 297.67956 -355.23465 -1320.8043 0 1234700 -1320.8059 -1320.8059 -100.57737 -25.410259 -200.58164 -75.740206 -1320.8059 0 1234800 -1320.8059 -1320.8059 -6.4929398 3.3023147 -15.889372 -6.891762 -1320.8059 0 1234900 -1320.8059 -1320.8059 -1.2313788 -0.75382881 0.87905091 -3.8193584 -1320.8059 0 1235000 -1320.8059 -1320.8059 -0.30295234 -0.26106665 0.23694686 -0.88473721 -1320.8059 0 1235100 -1320.8059 -1320.8059 0.069240086 0.54430523 -0.28157676 -0.055008213 -1320.8059 0 1235200 -1320.8059 -1320.8059 0.03219365 0.04376021 0.059815057 -0.0069943163 -1320.8059 0 1235300 -1320.8059 -1320.8059 -0.00068813384 -0.0014992753 -0.012721598 0.012156472 -1320.8059 0 1235400 -1320.8059 -1320.8059 -6.1980848e-05 0.0018392685 -0.0015692487 -0.00045596227 -1320.8059 0 1235500 -1320.8059 -1320.8059 3.7443178e-05 0.00053312169 3.2292646e-05 -0.0004530848 -1320.8059 0 1235600 -1320.8059 -1320.8059 -3.8419485e-08 8.5996988e-06 -9.0127012e-06 2.9774402e-07 -1320.8059 0 1235693 -1320.8059 -1320.8059 -2.9883677e-08 -2.2718725e-09 -4.5194436e-08 -4.2184723e-08 -1320.8059 0 Loop time of 4.17986 on 1 procs for 1163 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.72640116 -1320.80591594 -1320.80591594 Force two-norm initial, final = 11.747 6.55573e-11 Force max component initial, final = 11.2484 4.57917e-11 Final line search alpha, max atom move = 1 4.57917e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0498 | 3.0498 | 3.0498 | 0.0 | 72.97 Neigh | 0.60994 | 0.60994 | 0.60994 | 0.0 | 14.59 Comm | 0.19671 | 0.19671 | 0.19671 | 0.0 | 4.71 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.01 Modify | 0.0016866 | 0.0016866 | 0.0016866 | 0.0 | 0.04 Other | | 0.3213 | | | 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: 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 = 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 : 1235693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235693 -1321.4374 -1321.4374 -3114.0118 -598.34212 289.87766 -9033.571 -1321.4374 0 1235700 -1321.473 -1321.473 491.80034 489.90197 578.98548 406.51356 -1321.473 0 1235800 -1321.4897 -1321.4897 -25.690257 -200.85291 312.56219 -188.78006 -1321.4897 0 1235900 -1321.4898 -1321.4898 -13.489374 -32.393652 -5.5644787 -2.5099925 -1321.4898 0 1236000 -1321.4898 -1321.4898 -20.206285 -15.332078 -26.281115 -19.005661 -1321.4898 0 1236100 -1321.4898 -1321.4898 -0.14497279 -0.24108468 0.26651189 -0.4603456 -1321.4898 0 1236200 -1321.4898 -1321.4898 -0.43719104 -0.5551028 -0.36252299 -0.39394731 -1321.4898 0 1236300 -1321.4898 -1321.4898 -0.31607077 -0.24925908 -0.22810829 -0.47084494 -1321.4898 0 1236400 -1321.4898 -1321.4898 -0.00094581134 -0.0057644135 0.0022276652 0.00069931432 -1321.4898 0 1236500 -1321.4898 -1321.4898 2.7482573e-05 6.6206771e-05 2.9251718e-05 -1.3010769e-05 -1321.4898 0 1236581 -1321.4898 -1321.4898 9.1441179e-08 4.6230626e-08 9.3570423e-08 1.3452249e-07 -1321.4898 0 Loop time of 3.0664 on 1 procs for 888 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.43735999 -1321.4897896 -1321.4897896 Force two-norm initial, final = 9.59041 5.06156e-10 Force max component initial, final = 9.15261 1.36306e-10 Final line search alpha, max atom move = 1 1.36306e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3011 | 2.3011 | 2.3011 | 0.0 | 75.04 Neigh | 0.31681 | 0.31681 | 0.31681 | 0.0 | 10.33 Comm | 0.199 | 0.199 | 0.199 | 0.0 | 6.49 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.04 Other | | 0.248 | | | 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: 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 = 191 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 : 1236581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236581 -1321.8841 -1321.8841 -1927.8236 -1050.9266 733.36497 -5465.9091 -1321.8841 0 1236600 -1321.9003 -1321.9003 384.1775 -177.57427 837.05268 493.05409 -1321.9003 0 1236700 -1321.9029 -1321.9029 -21.550297 25.828474 6.8559683 -97.335333 -1321.9029 0 1236800 -1321.903 -1321.903 -12.926924 -26.540402 -8.4898191 -3.7505509 -1321.903 0 1236900 -1321.903 -1321.903 0.50398783 -1.537445 -0.52151519 3.5709237 -1321.903 0 1237000 -1321.903 -1321.903 -5.4252147 -7.6001403 -2.6185559 -6.056948 -1321.903 0 1237100 -1321.903 -1321.903 0.024216646 -0.059016555 0.15288794 -0.021221447 -1321.903 0 1237200 -1321.903 -1321.903 -0.25514374 -0.14865221 -0.41765952 -0.19911949 -1321.903 0 1237277 -1321.903 -1321.903 -0.00020856558 0.048085592 -0.067257142 0.018545853 -1321.903 0 Loop time of 2.16459 on 1 procs for 696 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.88406069 -1321.90301716 -1321.90301716 Force two-norm initial, final = 5.93914 0.000105664 Force max component initial, final = 5.53592 6.8101e-05 Final line search alpha, max atom move = 1 6.8101e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.401 | 1.401 | 1.401 | 0.0 | 64.73 Neigh | 0.50758 | 0.50758 | 0.50758 | 0.0 | 23.45 Comm | 0.085304 | 0.085304 | 0.085304 | 0.0 | 3.94 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.05 Other | | 0.1694 | | | 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: 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 = 251 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 : 1237277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237277 -1321.9732 -1321.9732 -406.49286 -1486.5388 1220.3013 -953.24109 -1321.9732 0 1237300 -1321.9738 -1321.9738 -34.832733 14.568246 -60.246478 -58.819966 -1321.9738 0 1237400 -1321.9739 -1321.9739 2.5181727 3.6448362 2.0907272 1.8189547 -1321.9739 0 1237500 -1321.9739 -1321.9739 -0.12314759 -3.6828322 2.2312537 1.0821357 -1321.9739 0 1237600 -1321.9739 -1321.9739 0.013050963 0.14797733 -0.004396162 -0.10442828 -1321.9739 0 1237611 -1321.9739 -1321.9739 0.097169071 0.37811972 0.040124476 -0.12673699 -1321.9739 0 Loop time of 1.24665 on 1 procs for 334 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.97322559 -1321.97386863 -1321.97386863 Force two-norm initial, final = 2.19271 0.000435498 Force max component initial, final = 1.50526 0.000382903 Final line search alpha, max atom move = 1 0.000382903 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82464 | 0.82464 | 0.82464 | 0.0 | 66.15 Neigh | 0.20233 | 0.20233 | 0.20233 | 0.0 | 16.23 Comm | 0.053925 | 0.053925 | 0.053925 | 0.0 | 4.33 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.04 Other | | 0.1652 | | | 13.25 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: 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 = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237611 -1321.7125 -1321.7125 1211.1061 -1737.781 1670.7472 3700.3521 -1321.7125 0 1237700 -1321.7205 -1321.7205 -108.31802 -84.363906 -235.80087 -4.7892915 -1321.7205 0 1237800 -1321.7206 -1321.7206 21.780664 22.653188 17.166625 25.522178 -1321.7206 0 1237900 -1321.7206 -1321.7206 -5.8158973 -3.508447 0.22355297 -14.162798 -1321.7206 0 1238000 -1321.7206 -1321.7206 -0.81498551 -1.2759142 -1.2613244 0.092282029 -1321.7206 0 1238100 -1321.7206 -1321.7206 -0.35455624 -0.23246806 -0.31067094 -0.52052972 -1321.7206 0 1238200 -1321.7206 -1321.7206 -0.0018025937 -0.010436829 -0.0046053344 0.009634382 -1321.7206 0 1238300 -1321.7206 -1321.7206 0.00033838416 0.00038324263 0.00057782221 5.4087651e-05 -1321.7206 0 1238396 -1321.7206 -1321.7206 5.4147192e-08 2.5976228e-07 -2.6653556e-07 1.6921485e-07 -1321.7206 0 Loop time of 1.79058 on 1 procs for 785 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.71246512 -1321.7206214 -1321.7206214 Force two-norm initial, final = 4.62085 4.84207e-10 Force max component initial, final = 3.74681 2.69883e-10 Final line search alpha, max atom move = 1 2.69883e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3708 | 1.3708 | 1.3708 | 0.0 | 76.56 Neigh | 0.16567 | 0.16567 | 0.16567 | 0.0 | 9.25 Comm | 0.095419 | 0.095419 | 0.095419 | 0.0 | 5.33 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.06 Other | | 0.1573 | | | 8.79 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: 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 = 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 : 1238396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238396 -1321.2067 -1321.2067 2426.2745 -1859.7336 1929.1892 7209.3681 -1321.2067 0 1238400 -1321.2152 -1321.2152 -6783.4902 -10297.317 -9969.5356 -83.617585 -1321.2152 0 1238500 -1321.2357 -1321.2357 -3.6795776 -64.199877 -43.823985 96.985129 -1321.2357 0 1238600 -1321.2358 -1321.2358 -12.77549 -1.4884047 -17.427955 -19.41011 -1321.2358 0 1238700 -1321.2358 -1321.2358 -10.585393 -34.634084 -10.35129 13.229195 -1321.2358 0 1238800 -1321.2358 -1321.2358 -0.053308317 -0.35232287 -0.057829827 0.25022774 -1321.2358 0 1238900 -1321.2358 -1321.2358 -0.0086625964 0.093818567 -0.14927817 0.029471816 -1321.2358 0 1239000 -1321.2358 -1321.2358 -0.0073016167 -0.037042242 -0.002203236 0.017340627 -1321.2358 0 1239100 -1321.2358 -1321.2358 0.0010644509 0.15672704 -0.011881554 -0.14165214 -1321.2358 0 1239177 -1321.2358 -1321.2358 -0.00018198468 0.0003448124 0.00054240838 -0.0014331748 -1321.2358 0 Loop time of 1.81542 on 1 procs for 781 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.20665695 -1321.2358059 -1321.2358059 Force two-norm initial, final = 8.1127 1.66252e-06 Force max component initial, final = 7.30077 1.45125e-06 Final line search alpha, max atom move = 1 1.45125e-06 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3489 | 1.3489 | 1.3489 | 0.0 | 74.30 Neigh | 0.25481 | 0.25481 | 0.25481 | 0.0 | 14.04 Comm | 0.066312 | 0.066312 | 0.066312 | 0.0 | 3.65 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.02 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.07 Other | | 0.1439 | | | 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: 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 = 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 : 1239177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239177 -1320.5904 -1320.5904 3171.8071 -1708.8525 1965.3239 9258.9499 -1320.5904 0 1239200 -1320.6303 -1320.6303 214.91216 412.02178 -39.374816 272.08952 -1320.6303 0 1239300 -1320.6356 -1320.6356 -179.8012 -870.23477 20.77798 310.0532 -1320.6356 0 1239400 -1320.6358 -1320.6358 21.913662 41.935168 9.6848266 14.120991 -1320.6358 0 1239500 -1320.6358 -1320.6358 3.0832107 -11.055361 9.0465158 11.258477 -1320.6358 0 1239600 -1320.6358 -1320.6358 5.5157771 -1.4311921 12.141127 5.8373969 -1320.6358 0 1239700 -1320.6358 -1320.6358 -0.014644044 -0.068648518 0.11360263 -0.08888624 -1320.6358 0 1239735 -1320.6358 -1320.6358 0.0010555816 0.10514721 -0.040793662 -0.061186802 -1320.6358 0 Loop time of 2.05933 on 1 procs for 558 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.59037085 -1320.63580243 -1320.63580243 Force two-norm initial, final = 10.1546 0.000144637 Force max component initial, final = 9.37867 0.000106558 Final line search alpha, max atom move = 1 0.000106558 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3349 | 1.3349 | 1.3349 | 0.0 | 64.82 Neigh | 0.43472 | 0.43472 | 0.43472 | 0.0 | 21.11 Comm | 0.10455 | 0.10455 | 0.10455 | 0.0 | 5.08 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.04 Other | | 0.1841 | | | 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: 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 = 229 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 : 1239735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239735 -1319.9642 -1319.9642 3325.1572 -1599.2727 1815.9652 9758.779 -1319.9642 0 1239800 -1320.0125 -1320.0125 -112.69765 -148.04738 -46.53527 -143.51031 -1320.0125 0 1239900 -1320.0135 -1320.0135 -12.165496 -8.7058884 -13.804013 -13.986586 -1320.0135 0 1240000 -1320.0135 -1320.0135 -1.0198587 -1.582529 -11.529662 10.052615 -1320.0135 0 1240100 -1320.0135 -1320.0135 -3.9495424 -3.7073768 -7.5910589 -0.5501914 -1320.0135 0 1240200 -1320.0135 -1320.0135 -0.32225503 0.18504693 -0.41473988 -0.73707215 -1320.0135 0 1240300 -1320.0135 -1320.0135 -0.3243899 -0.38079304 -1.1288442 0.53646756 -1320.0135 0 1240400 -1320.0135 -1320.0135 -0.51479081 -0.25663498 -0.59201465 -0.69572278 -1320.0135 0 1240500 -1320.0135 -1320.0135 0.0042861665 -0.072230303 -0.0059913821 0.091080185 -1320.0135 0 1240600 -1320.0135 -1320.0135 -0.00029732606 -0.0002537798 -0.00040209323 -0.00023610515 -1320.0135 0 1240700 -1320.0135 -1320.0135 -2.7755692e-06 -2.7164148e-06 -1.5425394e-06 -4.0677534e-06 -1320.0135 0 1240800 -1320.0135 -1320.0135 2.6531623e-07 -1.7741848e-07 7.6876991e-07 2.0459727e-07 -1320.0135 0 1240893 -1320.0135 -1320.0135 -1.0395824e-08 -2.200366e-08 -3.6856445e-09 -5.4981687e-09 -1320.0135 0 Loop time of 2.93999 on 1 procs for 1158 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.9642008 -1320.01353815 -1320.01353815 Force two-norm initial, final = 10.6172 2.807e-11 Force max component initial, final = 9.88815 2.2306e-11 Final line search alpha, max atom move = 1 2.2306e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2411 | 2.2411 | 2.2411 | 0.0 | 76.23 Neigh | 0.32625 | 0.32625 | 0.32625 | 0.0 | 11.10 Comm | 0.10803 | 0.10803 | 0.10803 | 0.0 | 3.67 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.01 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.05 Other | | 0.2627 | | | 8.93 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: 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 = 169 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 : 1240893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240893 -1319.3894 -1319.3894 3140.0813 -1440.8931 1581.1987 9279.9385 -1319.3894 0 1240900 -1319.4188 -1319.4188 518.41378 577.15072 -81.239284 1059.3299 -1319.4188 0 1241000 -1319.4329 -1319.4329 -13.012202 13.328959 114.26312 -166.62869 -1319.4329 0 1241100 -1319.4331 -1319.4331 61.360289 42.557387 40.471139 101.05234 -1319.4331 0 1241200 -1319.4331 -1319.4331 2.1501642 22.267815 -10.903303 -4.9140191 -1319.4331 0 1241300 -1319.4331 -1319.4331 0.73409539 0.069134307 -2.9314984 5.0646502 -1319.4331 0 1241400 -1319.4331 -1319.4331 0.35643328 0.3125811 0.37198839 0.38473036 -1319.4331 0 1241486 -1319.4331 -1319.4331 -0.016970629 -0.013720776 -0.0087713762 -0.028419735 -1319.4331 0 Loop time of 1.33714 on 1 procs for 593 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.38938862 -1319.43309246 -1319.43309246 Force two-norm initial, final = 10.0503 3.3312e-05 Force max component initial, final = 9.40623 2.88053e-05 Final line search alpha, max atom move = 1 2.88053e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91516 | 0.91516 | 0.91516 | 0.0 | 68.44 Neigh | 0.24203 | 0.24203 | 0.24203 | 0.0 | 18.10 Comm | 0.048408 | 0.048408 | 0.048408 | 0.0 | 3.62 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.07 Other | | 0.1304 | | | 9.75 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: 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 = 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 : 1241486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241486 -1318.8962 -1318.8962 2713.0658 -1190.9927 1317.1644 8013.0259 -1318.8962 0 1241500 -1318.9229 -1318.9229 -270.81606 346.09885 -474.64932 -683.89771 -1318.9229 0 1241600 -1318.9291 -1318.9291 -10.148152 31.270856 -54.147783 -7.5675303 -1318.9291 0 1241700 -1318.9292 -1318.9292 2.7805209 11.05965 24.213533 -26.931621 -1318.9292 0 1241800 -1318.9292 -1318.9292 -4.4078435 -1.8925955 -8.4806641 -2.850271 -1318.9292 0 1241900 -1318.9292 -1318.9292 2.3605224 5.9338555 8.8166494 -7.6689376 -1318.9292 0 1242000 -1318.9292 -1318.9292 -0.025418959 0.069715367 0.06849462 -0.21446686 -1318.9292 0 1242100 -1318.9292 -1318.9292 0.32977536 0.54780439 0.28221787 0.15930381 -1318.9292 0 1242200 -1318.9292 -1318.9292 0.25644013 0.1228344 0.29260996 0.35387603 -1318.9292 0 1242282 -1318.9292 -1318.9292 0.0010465476 -0.0026671533 0.00042319225 0.0053836038 -1318.9292 0 Loop time of 1.69428 on 1 procs for 796 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.89615208 -1318.92922362 -1318.92922362 Force two-norm initial, final = 8.66647 8.84714e-06 Force max component initial, final = 8.1248 5.45856e-06 Final line search alpha, max atom move = 1 5.45856e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2327 | 1.2327 | 1.2327 | 0.0 | 72.76 Neigh | 0.22704 | 0.22704 | 0.22704 | 0.0 | 13.40 Comm | 0.073127 | 0.073127 | 0.073127 | 0.0 | 4.32 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.06 Other | | 0.1601 | | | 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: 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 = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242282 -1318.4993 -1318.4993 2206.9055 -927.84096 1030.3077 6518.2498 -1318.4993 0 1242300 -1318.5185 -1318.5185 171.07551 -274.84786 915.89689 -127.82249 -1318.5185 0 1242400 -1318.5212 -1318.5212 -148.63311 -121.93831 -82.736147 -241.22487 -1318.5212 0 1242500 -1318.5212 -1318.5212 -1.3167902 0.72079766 -6.1018636 1.4306953 -1318.5212 0 1242600 -1318.5212 -1318.5212 0.93734862 2.6187993 1.0821479 -0.88890134 -1318.5212 0 1242700 -1318.5212 -1318.5212 -0.97371387 -0.3007375 -1.1994051 -1.420999 -1318.5212 0 1242800 -1318.5212 -1318.5212 -0.0014885685 0.00012384765 -0.019439593 0.01485004 -1318.5212 0 1242900 -1318.5212 -1318.5212 -0.00025400116 -2.3494782e-05 -0.00093376184 0.00019525314 -1318.5212 0 1243000 -1318.5212 -1318.5212 -6.7765841e-07 -5.3195729e-07 -4.2358435e-07 -1.0774336e-06 -1318.5212 0 Loop time of 1.82395 on 1 procs for 718 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.4993062 -1318.52124846 -1318.52124846 Force two-norm initial, final = 7.03458 1.56828e-09 Force max component initial, final = 6.61115 1.09277e-09 Final line search alpha, max atom move = 1 1.09277e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3319 | 1.3319 | 1.3319 | 0.0 | 73.02 Neigh | 0.24942 | 0.24942 | 0.24942 | 0.0 | 13.67 Comm | 0.071821 | 0.071821 | 0.071821 | 0.0 | 3.94 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.06 Other | | 0.1695 | | | 9.29 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: 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 = 161 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 : 1243000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243000 -1318.205 -1318.205 1651.9385 -686.75165 763.22178 4879.3453 -1318.205 0 1243100 -1318.2173 -1318.2173 57.927637 -20.172723 -137.88528 331.84091 -1318.2173 0 1243200 -1318.2173 -1318.2173 -2.3030747 5.2486107 -12.581325 0.42349055 -1318.2173 0 1243300 -1318.2173 -1318.2173 -0.48128594 -0.45234401 -0.61140988 -0.38010393 -1318.2173 0 1243400 -1318.2173 -1318.2173 -1.3229341 -1.8833165 -2.6280977 0.54261192 -1318.2173 0 1243500 -1318.2173 -1318.2173 0.083570603 0.16986056 -0.01964823 0.10049947 -1318.2173 0 1243573 -1318.2173 -1318.2173 -0.05832355 -0.18964156 0.011706753 0.0029641589 -1318.2173 0 Loop time of 1.52077 on 1 procs for 573 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 = -1318.20504736 -1318.217337 -1318.217337 Force two-norm initial, final = 5.2596 0.000242574 Force max component initial, final = 4.95013 0.000192435 Final line search alpha, max atom move = 1 0.000192435 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1024 | 1.1024 | 1.1024 | 0.0 | 72.49 Neigh | 0.18377 | 0.18377 | 0.18377 | 0.0 | 12.08 Comm | 0.048007 | 0.048007 | 0.048007 | 0.0 | 3.16 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.06 Other | | 0.1855 | | | 12.20 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: 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 = 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 : 1243573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243573 -1318.0167 -1318.0167 973.61423 -522.039 441.79018 3001.0915 -1318.0167 0 1243600 -1318.0213 -1318.0213 -166.48372 -232.77951 -113.66276 -153.0089 -1318.0213 0 1243700 -1318.0217 -1318.0217 -14.340145 -17.777563 -16.449773 -8.7930999 -1318.0217 0 1243800 -1318.0217 -1318.0217 -6.718328 -0.14346618 -18.297216 -1.7143014 -1318.0217 0 1243900 -1318.0217 -1318.0217 0.95295753 1.6634625 -0.94451443 2.1399245 -1318.0217 0 1244000 -1318.0217 -1318.0217 0.85667049 0.64625715 1.1025991 0.82115523 -1318.0217 0 1244100 -1318.0217 -1318.0217 0.010842575 0.017388757 0.022433712 -0.0072947438 -1318.0217 0 1244200 -1318.0217 -1318.0217 0.088024894 0.082030798 0.06891014 0.11313374 -1318.0217 0 1244251 -1318.0217 -1318.0217 -0.018091605 -0.022430907 -0.013654711 -0.018189198 -1318.0217 0 Loop time of 2.19196 on 1 procs for 678 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.01670384 -1318.02171756 -1318.02171756 Force two-norm initial, final = 3.25456 4.5631e-05 Force max component initial, final = 3.04521 2.27638e-05 Final line search alpha, max atom move = 1 2.27638e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.431 | 1.431 | 1.431 | 0.0 | 65.29 Neigh | 0.48706 | 0.48706 | 0.48706 | 0.0 | 22.22 Comm | 0.079245 | 0.079245 | 0.079245 | 0.0 | 3.62 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.04 Other | | 0.1935 | | | 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: 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 = 167 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 : 1244251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244251 -1317.9347 -1317.9347 423.98611 -191.18444 191.06728 1272.0755 -1317.9347 0 1244300 -1317.9356 -1317.9356 -4.8913085 -43.169967 21.036215 7.4598268 -1317.9356 0 1244400 -1317.9357 -1317.9357 -0.95043616 -0.55284248 -1.5732244 -0.72524162 -1317.9357 0 1244500 -1317.9357 -1317.9357 0.8420654 -2.8357543 7.0774669 -1.7155164 -1317.9357 0 1244569 -1317.9357 -1317.9357 -0.15536241 -0.21334649 -0.25535113 0.0026103766 -1317.9357 0 Loop time of 0.65308 on 1 procs for 318 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.93470324 -1317.93567513 -1317.93567513 Force two-norm initial, final = 1.37998 0.000393688 Force max component initial, final = 1.29093 0.000259148 Final line search alpha, max atom move = 1 0.000259148 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45786 | 0.45786 | 0.45786 | 0.0 | 70.11 Neigh | 0.11567 | 0.11567 | 0.11567 | 0.0 | 17.71 Comm | 0.028643 | 0.028643 | 0.028643 | 0.0 | 4.39 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.06 Other | | 0.05042 | | | 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: 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 = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244569 -1317.9583 -1317.9583 -145.25971 12.114272 -62.42042 -385.47299 -1317.9583 0 1244600 -1317.9584 -1317.9584 -48.833242 -27.740767 -13.474246 -105.28471 -1317.9584 0 1244700 -1317.9584 -1317.9584 -1.320817 -4.0046118 3.9311776 -3.8890168 -1317.9584 0 1244800 -1317.9584 -1317.9584 -0.32453863 -0.5391332 2.1095321 -2.5440148 -1317.9584 0 1244900 -1317.9584 -1317.9584 -0.72882181 1.0461471 -0.72442907 -2.5081835 -1317.9584 0 1245000 -1317.9584 -1317.9584 -0.13007213 -0.34374643 0.062047056 -0.10851702 -1317.9584 0 1245100 -1317.9584 -1317.9584 -0.052359121 -0.077484184 -0.023251203 -0.056341976 -1317.9584 0 1245200 -1317.9584 -1317.9584 -0.00024088162 -0.048874028 0.082858755 -0.034707372 -1317.9584 0 1245300 -1317.9584 -1317.9584 -0.032199575 -0.022032417 -0.04820137 -0.02636494 -1317.9584 0 1245357 -1317.9584 -1317.9584 6.9641593e-06 4.8778177e-05 -4.5072529e-05 1.7186831e-05 -1317.9584 0 Loop time of 1.48439 on 1 procs for 788 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.95833126 -1317.95839965 -1317.95839965 Force two-norm initial, final = 0.408991 1.44324e-07 Force max component initial, final = 0.391206 4.95028e-08 Final line search alpha, max atom move = 1 4.95028e-08 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1879 | 1.1879 | 1.1879 | 0.0 | 80.02 Neigh | 0.12193 | 0.12193 | 0.12193 | 0.0 | 8.21 Comm | 0.048904 | 0.048904 | 0.048904 | 0.0 | 3.29 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.07 Other | | 0.1245 | | | 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: 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 = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245357 -1318.0884 -1318.0884 -595.04946 376.21719 -280.99048 -1880.3751 -1318.0884 0 1245400 -1318.0904 -1318.0904 63.63761 153.42418 118.03827 -80.549614 -1318.0904 0 1245500 -1318.0905 -1318.0905 0.28825801 -5.9402358 5.6520325 1.1529774 -1318.0905 0 1245600 -1318.0905 -1318.0905 -0.64790896 1.4362026 -3.4560942 0.076164763 -1318.0905 0 1245700 -1318.0905 -1318.0905 -0.17944387 0.23693859 -0.19327188 -0.58199833 -1318.0905 0 1245800 -1318.0905 -1318.0905 0.0004649587 0.0052034605 -0.0066931919 0.0028846075 -1318.0905 0 1245806 -1318.0905 -1318.0905 -0.0014428453 -0.00076647391 -0.0019749538 -0.0015871081 -1318.0905 0 Loop time of 1.45144 on 1 procs for 449 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 = -1318.08836319 -1318.09049468 -1318.09049468 Force two-norm initial, final = 2.05193 2.86103e-06 Force max component initial, final = 1.90831 2.00416e-06 Final line search alpha, max atom move = 1 2.00416e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0918 | 1.0918 | 1.0918 | 0.0 | 75.22 Neigh | 0.15477 | 0.15477 | 0.15477 | 0.0 | 10.66 Comm | 0.062591 | 0.062591 | 0.062591 | 0.0 | 4.31 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.010828 | 0.010828 | 0.010828 | 0.0 | 0.75 Other | | 0.1313 | | | 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: 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 = 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 : 1245806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245806 -1318.324 -1318.324 -1192.1263 549.98722 -535.09146 -3591.2746 -1318.324 0 1245900 -1318.3312 -1318.3312 -148.35881 -76.266613 -329.27817 -39.531655 -1318.3312 0 1246000 -1318.3313 -1318.3313 -2.7681726 -7.8519341 -2.890204 2.4376204 -1318.3313 0 1246100 -1318.3313 -1318.3313 0.53926284 -2.1044101 -1.0439278 4.7661265 -1318.3313 0 1246195 -1318.3313 -1318.3313 -0.32213605 -0.26630229 -0.25608337 -0.44402249 -1318.3313 0 Loop time of 1.65756 on 1 procs for 389 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.32398733 -1318.33127068 -1318.33127068 Force two-norm initial, final = 3.87418 0.000672513 Force max component initial, final = 3.64435 0.000450589 Final line search alpha, max atom move = 1 0.000450589 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1184 | 1.1184 | 1.1184 | 0.0 | 67.47 Neigh | 0.34242 | 0.34242 | 0.34242 | 0.0 | 20.66 Comm | 0.048679 | 0.048679 | 0.048679 | 0.0 | 2.94 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.04 Other | | 0.1474 | | | 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: 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 = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246195 -1318.6638 -1318.6638 -1697.2714 715.4838 -749.18809 -5058.1099 -1318.6638 0 1246200 -1318.6738 -1318.6738 -1244.5171 -20.971834 -1698.968 -2013.6114 -1318.6738 0 1246300 -1318.6786 -1318.6786 84.919558 237.53983 -26.751485 43.97033 -1318.6786 0 1246400 -1318.6787 -1318.6787 2.889333 2.3014289 3.9619314 2.4046387 -1318.6787 0 1246500 -1318.6787 -1318.6787 1.0633467 -1.6055892 3.827812 0.96781743 -1318.6787 0 1246600 -1318.6787 -1318.6787 -0.064216804 0.2188157 -0.15999159 -0.25147452 -1318.6787 0 1246699 -1318.6787 -1318.6787 -0.038040469 -0.025361862 -0.031348386 -0.057411158 -1318.6787 0 Loop time of 1.74893 on 1 procs for 504 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.66381924 -1318.67871036 -1318.67871036 Force two-norm initial, final = 5.45111 7.42847e-05 Force max component initial, final = 5.13211 5.82518e-05 Final line search alpha, max atom move = 1 5.82518e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0578 | 1.0578 | 1.0578 | 0.0 | 60.48 Neigh | 0.45613 | 0.45613 | 0.45613 | 0.0 | 26.08 Comm | 0.065117 | 0.065117 | 0.065117 | 0.0 | 3.72 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.010676 | 0.010676 | 0.010676 | 0.0 | 0.61 Other | | 0.159 | | | 9.09 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: 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 = 180 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246699 -1319.1035 -1319.1035 -2156.8834 934.02627 -977.18688 -6427.4896 -1319.1035 0 1246700 -1319.1046 -1319.1046 1039.4561 1789.9418 1113.217 215.20941 -1319.1046 0 1246800 -1319.1277 -1319.1277 -71.219632 -98.184196 -237.27202 121.79732 -1319.1277 0 1246900 -1319.1279 -1319.1279 -1.7703955 0.066856923 -3.5559771 -1.8220664 -1319.1279 0 1247000 -1319.1279 -1319.1279 -1.1424002 0.074689707 -0.415796 -3.0860943 -1319.1279 0 1247100 -1319.1279 -1319.1279 0.15044587 0.17909067 0.067797126 0.20444981 -1319.1279 0 1247200 -1319.1279 -1319.1279 -0.0123343 -0.0035439357 -0.040197888 0.0067389226 -1319.1279 0 1247300 -1319.1279 -1319.1279 -0.01453105 0.001695841 -0.017209068 -0.028079921 -1319.1279 0 1247334 -1319.1279 -1319.1279 0.00081133786 0.00032383219 0.00033293041 0.001777251 -1319.1279 0 Loop time of 1.85789 on 1 procs for 635 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.10347121 -1319.1278794 -1319.1278794 Force two-norm initial, final = 6.9334 2.02925e-06 Force max component initial, final = 6.52014 1.80291e-06 Final line search alpha, max atom move = 1 1.80291e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3663 | 1.3663 | 1.3663 | 0.0 | 73.54 Neigh | 0.27037 | 0.27037 | 0.27037 | 0.0 | 14.55 Comm | 0.081092 | 0.081092 | 0.081092 | 0.0 | 4.36 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.05 Other | | 0.139 | | | 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: 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 = 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 : 1247334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247334 -1319.6323 -1319.6323 -2552.6325 1137.9277 -1239.623 -7556.2023 -1319.6323 0 1247400 -1319.6651 -1319.6651 66.531673 -321.07504 142.87785 377.79222 -1319.6651 0 1247500 -1319.6667 -1319.6667 14.013102 45.715237 19.102837 -22.778768 -1319.6667 0 1247600 -1319.6667 -1319.6667 2.699806 -0.02922183 2.714782 5.4138579 -1319.6667 0 1247700 -1319.6667 -1319.6667 -0.28691611 -0.80558149 -0.0016965065 -0.053470315 -1319.6667 0 1247800 -1319.6667 -1319.6667 0.013916755 0.0044680538 0.0050252363 0.032256975 -1319.6667 0 1247821 -1319.6667 -1319.6667 -0.0069171298 0.00111638 -0.0045464274 -0.017321342 -1319.6667 0 Loop time of 1.5875 on 1 procs for 487 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.63230572 -1319.66672803 -1319.66672803 Force two-norm initial, final = 8.17192 2.67209e-05 Force max component initial, final = 7.66306 1.75669e-05 Final line search alpha, max atom move = 1 1.75669e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97761 | 0.97761 | 0.97761 | 0.0 | 61.58 Neigh | 0.37728 | 0.37728 | 0.37728 | 0.0 | 23.77 Comm | 0.077723 | 0.077723 | 0.077723 | 0.0 | 4.90 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.05 Other | | 0.154 | | | 9.70 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: 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 = 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 : 1247821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247821 -1320.2282 -1320.2282 -2875.9084 1275.5488 -1460.2324 -8443.0415 -1320.2282 0 1247900 -1320.2702 -1320.2702 -119.04983 -199.86554 -112.15165 -45.132295 -1320.2702 0 1248000 -1320.2709 -1320.2709 -27.797366 35.366468 -112.959 -5.7995627 -1320.2709 0 1248100 -1320.2709 -1320.2709 27.355186 50.419795 21.37111 10.274653 -1320.2709 0 1248200 -1320.271 -1320.271 -2.5165376 -2.9160471 -8.4399069 3.8063412 -1320.271 0 1248300 -1320.271 -1320.271 1.8979251 5.9832262 0.65688833 -0.94633937 -1320.271 0 1248400 -1320.271 -1320.271 -0.68787751 -0.89076662 -0.29193577 -0.88093014 -1320.271 0 1248500 -1320.271 -1320.271 -0.026053813 -0.06742298 -0.01274939 0.0020109301 -1320.271 0 1248600 -1320.271 -1320.271 3.2786699e-07 4.2896416e-07 -9.063949e-09 5.6370076e-07 -1320.271 0 1248700 -1320.271 -1320.271 1.6354848e-07 2.125864e-07 -1.2006901e-10 2.7817909e-07 -1320.271 0 1248703 -1320.271 -1320.271 -2.8913534e-08 -3.4669438e-08 -1.4568513e-08 -3.750265e-08 -1320.271 0 Loop time of 3.22648 on 1 procs for 882 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.22815216 -1320.27095102 -1320.27095102 Force two-norm initial, final = 9.13564 9.74478e-11 Force max component initial, final = 8.55975 3.80229e-11 Final line search alpha, max atom move = 1 3.80229e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2407 | 2.2407 | 2.2407 | 0.0 | 69.45 Neigh | 0.5216 | 0.5216 | 0.5216 | 0.0 | 16.17 Comm | 0.15714 | 0.15714 | 0.15714 | 0.0 | 4.87 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.01 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.04 Other | | 0.3053 | | | 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: 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 = 246 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 : 1248703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248703 -1320.8505 -1320.8505 -2868.1361 1453.6844 -1623.3222 -8434.7706 -1320.8505 0 1248800 -1320.8947 -1320.8947 34.444682 38.148829 -110.70854 175.89376 -1320.8947 0 1248900 -1320.8951 -1320.8951 2.7389366 -48.793363 52.483246 4.5269271 -1320.8951 0 1249000 -1320.8951 -1320.8951 -3.8705027 -3.9769502 0.60151091 -8.2360688 -1320.8951 0 1249100 -1320.8951 -1320.8951 1.0071589 0.51189228 1.3756546 1.1339298 -1320.8951 0 1249200 -1320.8951 -1320.8951 -0.15519386 -1.2826957 0.19680222 0.62031189 -1320.8951 0 1249300 -1320.8951 -1320.8951 0.0018706508 0.0066703975 0.00049410496 -0.0015525502 -1320.8951 0 1249400 -1320.8951 -1320.8951 0.00010608613 0.00020796185 0.00022765667 -0.00011736013 -1320.8951 0 1249500 -1320.8951 -1320.8951 6.1104072e-06 1.231351e-06 1.7544004e-05 -4.4413378e-07 -1320.8951 0 1249538 -1320.8951 -1320.8951 -2.2927578e-07 -2.9183531e-07 -2.3743358e-07 -1.5855846e-07 -1320.8951 0 Loop time of 2.83917 on 1 procs for 835 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 = -1320.85053467 -1320.89509122 -1320.89509122 Force two-norm initial, final = 9.19783 4.9825e-10 Force max component initial, final = 8.5484 2.95624e-10 Final line search alpha, max atom move = 1 2.95624e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0562 | 2.0562 | 2.0562 | 0.0 | 72.42 Neigh | 0.40474 | 0.40474 | 0.40474 | 0.0 | 14.26 Comm | 0.086049 | 0.086049 | 0.086049 | 0.0 | 3.03 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0013297 | 0.0013297 | 0.0013297 | 0.0 | 0.05 Other | | 0.2906 | | | 10.23 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: 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 = 165 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 : 1249538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249538 -1321.4258 -1321.4258 -2594.391 1559.8199 -1716.2503 -7626.7427 -1321.4258 0 1249600 -1321.4622 -1321.4622 -502.90519 264.44313 -474.94991 -1298.2088 -1321.4622 0 1249700 -1321.463 -1321.463 88.642339 100.34927 58.952891 106.62485 -1321.463 0 1249800 -1321.4631 -1321.4631 0.56121665 4.7335884 -5.6194511 2.5695126 -1321.4631 0 1249900 -1321.4631 -1321.4631 -0.021605846 -0.00025118988 -0.031453017 -0.033113331 -1321.4631 0 1250000 -1321.4631 -1321.4631 -0.12449385 -0.13157424 -0.16502618 -0.076881128 -1321.4631 0 1250089 -1321.4631 -1321.4631 -0.037115926 -0.12322913 -0.04310191 0.054983267 -1321.4631 0 Loop time of 2.44509 on 1 procs for 551 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.42583505 -1321.46307683 -1321.46307683 Force two-norm initial, final = 8.41261 0.000153475 Force max component initial, final = 7.72686 0.000124787 Final line search alpha, max atom move = 1 0.000124787 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7009 | 1.7009 | 1.7009 | 0.0 | 69.56 Neigh | 0.4326 | 0.4326 | 0.4326 | 0.0 | 17.69 Comm | 0.099165 | 0.099165 | 0.099165 | 0.0 | 4.06 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.04 Other | | 0.2113 | | | 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: 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 = 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 : 1250089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250089 -1321.8503 -1321.8503 -1874.4299 1583.9212 -1687.4419 -5519.769 -1321.8503 0 1250100 -1321.866 -1321.866 -2163.4025 -1674.3553 -2252.2286 -2563.6236 -1321.866 0 1250200 -1321.8696 -1321.8696 -110.01607 -97.980857 -169.29206 -62.775284 -1321.8696 0 1250300 -1321.8696 -1321.8696 15.054012 -24.009925 46.746837 22.425123 -1321.8696 0 1250400 -1321.8696 -1321.8696 0.20439651 -8.047203 3.8496347 4.8107578 -1321.8696 0 1250500 -1321.8696 -1321.8696 -0.085043308 -0.68779615 0.68543623 -0.25277 -1321.8696 0 1250600 -1321.8696 -1321.8696 0.023157721 -0.074304433 0.018264774 0.12551282 -1321.8696 0 1250700 -1321.8696 -1321.8696 0.013847806 0.014155482 0.099237795 -0.07184986 -1321.8696 0 1250753 -1321.8696 -1321.8696 -0.027657893 -0.041614699 -0.015553721 -0.025805258 -1321.8696 0 Loop time of 2.74196 on 1 procs for 664 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.85027223 -1321.8696234 -1321.8696234 Force two-norm initial, final = 6.30135 5.33561e-05 Force max component initial, final = 5.59053 4.2132e-05 Final line search alpha, max atom move = 1 4.2132e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9396 | 1.9396 | 1.9396 | 0.0 | 70.74 Neigh | 0.39834 | 0.39834 | 0.39834 | 0.0 | 14.53 Comm | 0.17038 | 0.17038 | 0.17038 | 0.0 | 6.21 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.04 Other | | 0.2323 | | | 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: 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 = 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 : 1250753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250753 -1321.9987 -1321.9987 -597.75986 1557.9309 -1464.2947 -1886.9158 -1321.9987 0 1250800 -1322.001 -1322.001 5.4830803 10.464498 14.770228 -8.7854856 -1322.001 0 1250900 -1322.0011 -1322.0011 -0.83940154 -0.99624481 -0.44959602 -1.0723638 -1322.0011 0 1251000 -1322.0011 -1322.0011 1.593723 3.0373895 0.78916603 0.9546135 -1322.0011 0 1251100 -1322.0011 -1322.0011 -0.071281548 -0.17541398 0.014157734 -0.052588398 -1322.0011 0 1251200 -1322.0011 -1322.0011 -0.061223302 0.082332476 -0.23585159 -0.030150793 -1322.0011 0 1251267 -1322.0011 -1322.0011 -0.019293481 -0.003909352 -0.036543471 -0.017427619 -1322.0011 0 Loop time of 1.39198 on 1 procs for 514 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.99873797 -1322.00112728 -1322.00112728 Force two-norm initial, final = 2.9478 4.12102e-05 Force max component initial, final = 1.91071 3.7006e-05 Final line search alpha, max atom move = 1 3.7006e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1681 | 1.1681 | 1.1681 | 0.0 | 83.92 Neigh | 0.097749 | 0.097749 | 0.097749 | 0.0 | 7.02 Comm | 0.036377 | 0.036377 | 0.036377 | 0.0 | 2.61 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.05 Other | | 0.08888 | | | 6.39 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: 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 = 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 : 1251267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251267 -1321.784 -1321.784 1086.7673 1394.7721 -1098.0466 2963.5764 -1321.784 0 1251300 -1321.7887 -1321.7887 59.745097 106.64476 32.629449 39.961079 -1321.7887 0 1251400 -1321.7891 -1321.7891 -15.021079 -60.564314 15.423639 0.077436992 -1321.7891 0 1251500 -1321.7891 -1321.7891 -2.3202054 -3.1093498 -0.017218534 -3.8340477 -1321.7891 0 1251600 -1321.7891 -1321.7891 0.033665386 -0.64773933 -0.083940102 0.83267559 -1321.7891 0 1251700 -1321.7891 -1321.7891 -0.096899459 -0.17906492 -0.10028586 -0.011347595 -1321.7891 0 1251713 -1321.7891 -1321.7891 0.26589694 0.078623795 0.47886368 0.24020335 -1321.7891 0 Loop time of 1.83469 on 1 procs for 446 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.78403393 -1321.78912004 -1321.78912004 Force two-norm initial, final = 3.61705 0.000619322 Force max component initial, final = 3.00075 0.000484963 Final line search alpha, max atom move = 1 0.000484963 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2448 | 1.2448 | 1.2448 | 0.0 | 67.85 Neigh | 0.34694 | 0.34694 | 0.34694 | 0.0 | 18.91 Comm | 0.079347 | 0.079347 | 0.079347 | 0.0 | 4.32 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.04 Other | | 0.1627 | | | 8.87 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: 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 = 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 : 1251713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251713 -1321.2194 -1321.2194 2758.4495 991.54078 -627.62663 7911.4344 -1321.2194 0 1251800 -1321.2531 -1321.2531 49.288918 -6.7306382 334.43495 -179.83755 -1321.2531 0 1251900 -1321.2538 -1321.2538 -9.8240843 -17.316082 -21.237802 9.0816307 -1321.2538 0 1252000 -1321.2538 -1321.2538 0.56988985 0.53485011 24.872372 -23.697552 -1321.2538 0 1252100 -1321.2538 -1321.2538 -0.93956794 -1.764477 -1.0771704 0.022943541 -1321.2538 0 1252200 -1321.2538 -1321.2538 -0.014772502 -0.17446316 -0.0004605115 0.13060616 -1321.2538 0 1252300 -1321.2538 -1321.2538 0.085561415 0.059749322 0.090056478 0.10687845 -1321.2538 0 1252308 -1321.2538 -1321.2538 0.0022361769 -0.0055327784 -0.0046850979 0.016926407 -1321.2538 0 Loop time of 1.80079 on 1 procs for 595 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.21939925 -1321.2537644 -1321.2537644 Force two-norm initial, final = 8.46943 5.36233e-05 Force max component initial, final = 8.01156 1.71395e-05 Final line search alpha, max atom move = 1 1.71395e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1534 | 1.1534 | 1.1534 | 0.0 | 64.05 Neigh | 0.38339 | 0.38339 | 0.38339 | 0.0 | 21.29 Comm | 0.092556 | 0.092556 | 0.092556 | 0.0 | 5.14 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.05 Other | | 0.1703 | | | 9.46 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: 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 = 178 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 : 1252308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252308 -1320.4184 -1320.4184 4089.3824 554.32912 -128.39103 11842.209 -1320.4184 0 1252400 -1320.4906 -1320.4906 -0.41368814 -25.767641 -341.94943 366.47601 -1320.4906 0 1252500 -1320.4917 -1320.4917 -9.060157 -2.596722 2.9989249 -27.582674 -1320.4917 0 1252600 -1320.4917 -1320.4917 -10.598607 -5.7499589 -28.290787 2.2449254 -1320.4917 0 1252700 -1320.4917 -1320.4917 -0.22676146 -1.3771316 -0.77149946 1.4683466 -1320.4917 0 1252800 -1320.4917 -1320.4917 -0.29423571 -0.48005865 -0.11817865 -0.28446984 -1320.4917 0 1252819 -1320.4917 -1320.4917 0.037176076 -0.17050079 0.2453242 0.036704822 -1320.4917 0 Loop time of 1.47761 on 1 procs for 511 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.41839508 -1320.49170347 -1320.49170347 Force two-norm initial, final = 12.5594 0.000334015 Force max component initial, final = 11.9954 0.000248596 Final line search alpha, max atom move = 1 0.000248596 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90275 | 0.90275 | 0.90275 | 0.0 | 61.10 Neigh | 0.40144 | 0.40144 | 0.40144 | 0.0 | 27.17 Comm | 0.047293 | 0.047293 | 0.047293 | 0.0 | 3.20 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.05 Other | | 0.1252 | | | 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: 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 = 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 : 1252819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252819 -1319.5245 -1319.5245 4705.8842 -54.982787 181.78904 13990.846 -1319.5245 0 1252900 -1319.6214 -1319.6214 83.77457 48.324483 126.55488 76.444347 -1319.6214 0 1253000 -1319.6229 -1319.6229 0.72534704 1.2646928 -8.469228 9.3805763 -1319.6229 0 1253100 -1319.6229 -1319.6229 -36.236334 -44.325779 -36.379389 -28.003834 -1319.6229 0 1253200 -1319.623 -1319.623 -6.5571056 -6.5060384 -3.8466175 -9.318661 -1319.623 0 1253300 -1319.623 -1319.623 0.086670427 0.054585076 0.088831435 0.11659477 -1319.623 0 1253400 -1319.623 -1319.623 0.0024955003 -0.018874942 0.03387526 -0.0075138163 -1319.623 0 1253404 -1319.623 -1319.623 0.0024751344 0.014070459 -0.00964973 0.0030046745 -1319.623 0 Loop time of 2.0288 on 1 procs for 585 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.52451438 -1319.62295572 -1319.62295572 Force two-norm initial, final = 14.8189 1.81725e-05 Force max component initial, final = 14.1777 1.42671e-05 Final line search alpha, max atom move = 1 1.42671e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4124 | 1.4124 | 1.4124 | 0.0 | 69.62 Neigh | 0.34876 | 0.34876 | 0.34876 | 0.0 | 17.19 Comm | 0.08545 | 0.08545 | 0.08545 | 0.0 | 4.21 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.016595 | 0.016595 | 0.016595 | 0.0 | 0.82 Other | | 0.1654 | | | 8.15 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: 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 = 219 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 : 1253404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253404 -1318.6403 -1318.6403 4885.8721 -354.60915 360.75567 14651.47 -1318.6403 0 1253500 -1318.7439 -1318.7439 111.21085 33.653736 189.82266 110.15614 -1318.7439 0 1253600 -1318.7448 -1318.7448 -6.7367971 -15.63274 -7.6313989 3.0537481 -1318.7448 0 1253700 -1318.7448 -1318.7448 -8.3368875 -3.7405447 -11.41151 -9.8586079 -1318.7448 0 1253800 -1318.7448 -1318.7448 -0.48399252 0.66345882 -0.63080686 -1.4846295 -1318.7448 0 1253900 -1318.7448 -1318.7448 0.31703459 0.1178952 0.22608717 0.60712139 -1318.7448 0 1254000 -1318.7448 -1318.7448 -0.18240469 0.079279085 -0.35281541 -0.27367775 -1318.7448 0 1254100 -1318.7448 -1318.7448 -0.27527656 -0.028059899 -0.30779194 -0.48997785 -1318.7448 0 1254200 -1318.7448 -1318.7448 0.023196673 -0.0748326 -0.13500477 0.27942739 -1318.7448 0 1254300 -1318.7448 -1318.7448 0.072041338 0.08092662 0.076144143 0.059053249 -1318.7448 0 1254400 -1318.7448 -1318.7448 0.0021719081 0.013892873 0.011061915 -0.018439063 -1318.7448 0 1254500 -1318.7448 -1318.7448 3.2804541e-05 0.0019786903 -0.0010959095 -0.00078436718 -1318.7448 0 1254600 -1318.7448 -1318.7448 5.2313645e-06 2.9913051e-06 8.308084e-06 4.3947043e-06 -1318.7448 0 1254665 -1318.7448 -1318.7448 -5.3569231e-07 -5.8795594e-07 -5.6719342e-07 -4.5192756e-07 -1318.7448 0 Loop time of 3.49775 on 1 procs for 1261 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.64030209 -1318.74478235 -1318.74478235 Force two-norm initial, final = 15.5107 1.06672e-09 Force max component initial, final = 14.8544 5.96476e-10 Final line search alpha, max atom move = 1 5.96476e-10 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.654 | 2.654 | 2.654 | 0.0 | 75.88 Neigh | 0.28309 | 0.28309 | 0.28309 | 0.0 | 8.09 Comm | 0.15107 | 0.15107 | 0.15107 | 0.0 | 4.32 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.01 Modify | 0.001894 | 0.001894 | 0.001894 | 0.0 | 0.05 Other | | 0.4073 | | | 11.65 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: 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 = 153 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 : 1254665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254665 -1317.8231 -1317.8231 4635.7114 -623.67362 432.19805 14098.61 -1317.8231 0 1254700 -1317.9116 -1317.9116 398.4166 105.47691 1495.5135 -405.74066 -1317.9116 0 1254800 -1317.9184 -1317.9184 -33.181555 -65.6808 -86.010485 52.14662 -1317.9184 0 1254900 -1317.9184 -1317.9184 28.064186 75.734336 -68.692836 77.151059 -1317.9184 0 1255000 -1317.9184 -1317.9184 0.19439686 0.33038128 -0.63969873 0.89250801 -1317.9184 0 1255054 -1317.9184 -1317.9184 -0.00067343903 -0.034896767 0.19470034 -0.16182389 -1317.9184 0 Loop time of 1.10201 on 1 procs for 389 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.82306372 -1317.91844751 -1317.91844751 Force two-norm initial, final = 14.9272 0.000278922 Force max component initial, final = 14.3012 0.000197587 Final line search alpha, max atom move = 1 0.000197587 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66834 | 0.66834 | 0.66834 | 0.0 | 60.65 Neigh | 0.29595 | 0.29595 | 0.29595 | 0.0 | 26.86 Comm | 0.051623 | 0.051623 | 0.051623 | 0.0 | 4.68 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.06 Other | | 0.08533 | | | 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: 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 = 187 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 : 1255054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255054 -1318.2108 -1318.2108 -1491.6448 -319.07525 413.3498 -4569.209 -1318.2108 0 1255100 -1318.2222 -1318.2222 135.40559 391.29556 220.57237 -205.65118 -1318.2222 0 1255200 -1318.2227 -1318.2227 -31.148336 -34.574049 -18.893304 -39.977656 -1318.2227 0 1255300 -1318.2227 -1318.2227 5.1727554 3.8840947 8.7380155 2.8961558 -1318.2227 0 1255400 -1318.2227 -1318.2227 -1.7547999 -6.7943641 2.3629592 -0.83299472 -1318.2227 0 1255500 -1318.2227 -1318.2227 -0.75976311 -1.0222363 -1.2035885 -0.053464499 -1318.2227 0 1255600 -1318.2227 -1318.2227 -0.08198999 -0.0035116202 -0.19696175 -0.045496604 -1318.2227 0 1255700 -1318.2227 -1318.2227 -0.18699019 -0.14099024 -0.27422589 -0.14575444 -1318.2227 0 1255800 -1318.2227 -1318.2227 0.0052280007 0.048546716 -0.039900824 0.0070381099 -1318.2227 0 1255900 -1318.2227 -1318.2227 -0.0018170867 0.0044681678 0.011250957 -0.021170384 -1318.2227 0 1256000 -1318.2227 -1318.2227 0.0050696504 -0.00058946406 0.0087363589 0.0070620564 -1318.2227 0 1256100 -1318.2227 -1318.2227 -0.00029471229 -0.0025001823 -1.2363153e-05 0.0016284086 -1318.2227 0 1256189 -1318.2227 -1318.2227 -3.9631645e-07 6.0360269e-07 -1.8192262e-06 2.6674126e-08 -1318.2227 0 Loop time of 3.8126 on 1 procs for 1135 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.21078432 -1318.22270892 -1318.22270892 Force two-norm initial, final = 4.85783 2.01362e-09 Force max component initial, final = 4.63722 1.84592e-09 Final line search alpha, max atom move = 1 1.84592e-09 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8941 | 2.8941 | 2.8941 | 0.0 | 75.91 Neigh | 0.31296 | 0.31296 | 0.31296 | 0.0 | 8.21 Comm | 0.15537 | 0.15537 | 0.15537 | 0.0 | 4.08 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Modify | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.05 Other | | 0.4481 | | | 11.75 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: 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 = 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 : 1256189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256189 -1317.4097 -1317.4097 4151.8552 -834.35019 532.91991 12756.996 -1317.4097 0 1256200 -1317.4721 -1317.4721 -681.14454 -314.99765 -835.20174 -893.23424 -1317.4721 0 1256300 -1317.4868 -1317.4868 -311.4587 -336.88385 -279.58709 -317.90515 -1317.4868 0 1256400 -1317.4869 -1317.4869 -1.9064758 -18.250491 -1.5909153 14.121979 -1317.4869 0 1256500 -1317.4869 -1317.4869 -1.1988218 -1.6626294 -0.95905735 -0.9747787 -1317.4869 0 1256600 -1317.4869 -1317.4869 4.2637555 14.584359 3.139217 -4.9323094 -1317.4869 0 1256700 -1317.4869 -1317.4869 -0.24778004 0.048543187 0.70547852 -1.4973618 -1317.4869 0 1256800 -1317.4869 -1317.4869 -0.22458796 -0.17098832 -0.32092651 -0.18184905 -1317.4869 0 1256900 -1317.4869 -1317.4869 -0.10792363 -0.24206112 0.038743312 -0.12045308 -1317.4869 0 1257000 -1317.4869 -1317.4869 -0.00524644 -0.0092864556 -0.0030389482 -0.0034139163 -1317.4869 0 1257100 -1317.4869 -1317.4869 -0.00028064188 0.0001248052 -0.00037375918 -0.00059297165 -1317.4869 0 1257200 -1317.4869 -1317.4869 -1.3813517e-05 -1.5024215e-05 -1.9447789e-05 -6.9685471e-06 -1317.4869 0 1257300 -1317.4869 -1317.4869 -2.3875269e-07 2.0065316e-07 -6.4866718e-07 -2.6824407e-07 -1317.4869 0 1257400 -1317.4869 -1317.4869 2.6187819e-07 -2.1723942e-07 7.0143438e-07 3.0143963e-07 -1317.4869 0 1257418 -1317.4869 -1317.4869 6.7187187e-08 8.3971531e-08 4.2386149e-08 7.5203881e-08 -1317.4869 0 Loop time of 3.90324 on 1 procs for 1229 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.4097102 -1317.48693737 -1317.48693737 Force two-norm initial, final = 13.5116 1.58823e-10 Force max component initial, final = 12.9444 8.52523e-11 Final line search alpha, max atom move = 1 8.52523e-11 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0302 | 3.0302 | 3.0302 | 0.0 | 77.63 Neigh | 0.4039 | 0.4039 | 0.4039 | 0.0 | 10.35 Comm | 0.12194 | 0.12194 | 0.12194 | 0.0 | 3.12 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.01 Modify | 0.0017495 | 0.0017495 | 0.0017495 | 0.0 | 0.04 Other | | 0.3451 | | | 8.84 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: 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 = 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 : 1257418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257418 -1316.7891 -1316.7891 3646.8216 -813.84254 528.93778 11225.37 -1316.7891 0 1257500 -1316.8481 -1316.8481 -158.18114 -629.57415 553.28127 -398.25053 -1316.8481 0 1257600 -1316.8489 -1316.8489 -26.496142 -21.183796 -25.731693 -32.572938 -1316.8489 0 1257700 -1316.8489 -1316.8489 -2.5429465 -3.1107664 -4.4426354 -0.075437782 -1316.8489 0 1257800 -1316.8489 -1316.8489 -0.71603334 0.31207097 -0.88349613 -1.5766749 -1316.8489 0 1257900 -1316.8489 -1316.8489 0.46144016 0.50674441 0.59590925 0.28166681 -1316.8489 0 1257994 -1316.8489 -1316.8489 0.00092465686 0.0010822977 0.00054920665 0.0011424662 -1316.8489 0 Loop time of 1.6536 on 1 procs for 576 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.78905286 -1316.84894474 -1316.84894474 Force two-norm initial, final = 11.8915 9.12594e-06 Force max component initial, final = 11.3956 2.228e-06 Final line search alpha, max atom move = 1 2.228e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1893 | 1.1893 | 1.1893 | 0.0 | 71.92 Neigh | 0.23897 | 0.23897 | 0.23897 | 0.0 | 14.45 Comm | 0.097859 | 0.097859 | 0.097859 | 0.0 | 5.92 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.05 Other | | 0.1266 | | | 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: 59641 ave 59641 max 59641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59641 Ave neighs/atom = 514.147 Neighbor list builds = 187 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 : 1257994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257994 -1316.2729 -1316.2729 2972.916 -845.02479 448.6472 9315.1256 -1316.2729 0 1258000 -1316.3009 -1316.3009 -313.95546 -310.18946 419.38167 -1051.0586 -1316.3009 0 1258100 -1316.3151 -1316.3151 263.80173 145.42952 210.17285 435.8028 -1316.3151 0 1258200 -1316.3153 -1316.3153 -4.9351208 5.4482765 16.548942 -36.802581 -1316.3153 0 1258300 -1316.3153 -1316.3153 -2.0199239 -2.7219928 -1.2954477 -2.0423313 -1316.3153 0 1258400 -1316.3153 -1316.3153 -0.50031554 -0.33185274 -0.5687972 -0.60029667 -1316.3153 0 1258481 -1316.3153 -1316.3153 -0.010512282 -0.016403282 0.0062265602 -0.021360125 -1316.3153 0 Loop time of 1.49729 on 1 procs for 487 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.27290252 -1316.3153273 -1316.3153273 Force two-norm initial, final = 9.88863 8.66277e-05 Force max component initial, final = 9.46042 2.16931e-05 Final line search alpha, max atom move = 1 2.16931e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.001 | 1.001 | 1.001 | 0.0 | 66.86 Neigh | 0.26432 | 0.26432 | 0.26432 | 0.0 | 17.65 Comm | 0.090103 | 0.090103 | 0.090103 | 0.0 | 6.02 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.05 Other | | 0.1409 | | | 9.41 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: 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 = 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 : 1258481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258481 -1315.8588 -1315.8588 2418.1316 -699.13556 394.60392 7558.9265 -1315.8588 0 1258500 -1315.8832 -1315.8832 -380.14197 -178.70161 347.35527 -1309.0796 -1315.8832 0 1258600 -1315.8868 -1315.8868 -1.8789508 -70.675666 118.47077 -53.431961 -1315.8868 0 1258700 -1315.8868 -1315.8868 -10.79627 -12.41572 6.0990088 -26.072099 -1315.8868 0 1258800 -1315.8868 -1315.8868 -0.45705647 0.49311885 0.6087351 -2.4730233 -1315.8868 0 1258900 -1315.8868 -1315.8868 -0.46747129 -0.42667484 -0.46606498 -0.50967405 -1315.8868 0 1259000 -1315.8868 -1315.8868 -0.03922141 -0.017474105 -0.043450216 -0.056739909 -1315.8868 0 1259052 -1315.8868 -1315.8868 -0.029800544 -0.036986326 -0.20054927 0.14813397 -1315.8868 0 Loop time of 1.38287 on 1 procs for 571 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.85884904 -1315.88684104 -1315.88684104 Force two-norm initial, final = 8.02107 0.000285466 Force max component initial, final = 7.67959 0.000203805 Final line search alpha, max atom move = 1 0.000203805 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99109 | 0.99109 | 0.99109 | 0.0 | 71.67 Neigh | 0.21276 | 0.21276 | 0.21276 | 0.0 | 15.39 Comm | 0.062801 | 0.062801 | 0.062801 | 0.0 | 4.54 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.07 Other | | 0.1151 | | | 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: 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 = 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 : 1259052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259052 -1315.5454 -1315.5454 1798.3245 -574.6591 258.98506 5710.6475 -1315.5454 0 1259100 -1315.5609 -1315.5609 192.6158 340.98302 -76.123371 312.98774 -1315.5609 0 1259200 -1315.5616 -1315.5616 6.8443044 11.601021 -1.3313115 10.263204 -1315.5616 0 1259300 -1315.5616 -1315.5616 -2.4920401 1.4773704 -6.4870936 -2.466397 -1315.5616 0 1259400 -1315.5616 -1315.5616 0.16697116 0.29327108 -0.13514346 0.34278584 -1315.5616 0 1259500 -1315.5616 -1315.5616 -0.062166117 -0.0039062593 -0.41219592 0.22960383 -1315.5616 0 1259600 -1315.5616 -1315.5616 0.15778265 0.0074296285 0.21878758 0.24713075 -1315.5616 0 1259650 -1315.5616 -1315.5616 0.1021615 0.077207671 0.2310785 -0.0018016872 -1315.5616 0 Loop time of 1.52647 on 1 procs for 598 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.54536383 -1315.56160763 -1315.56160763 Force two-norm initial, final = 6.06225 0.000249438 Force max component initial, final = 5.80355 0.000234886 Final line search alpha, max atom move = 1 0.000234886 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.092 | 1.092 | 1.092 | 0.0 | 71.54 Neigh | 0.2997 | 0.2997 | 0.2997 | 0.0 | 19.63 Comm | 0.042233 | 0.042233 | 0.042233 | 0.0 | 2.77 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.05 Other | | 0.09146 | | | 5.99 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: 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 = 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 : 1259650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259650 -1315.3296 -1315.3296 1217.4378 -444.38369 167.35735 3929.3399 -1315.3296 0 1259700 -1315.3371 -1315.3371 79.223018 204.36369 29.633261 3.6721048 -1315.3371 0 1259800 -1315.3374 -1315.3374 -10.0034 1.9727169 -3.6597212 -28.323196 -1315.3374 0 1259900 -1315.3374 -1315.3374 1.548328 -0.82895376 2.962779 2.5111586 -1315.3374 0 1260000 -1315.3374 -1315.3374 0.8372192 5.3654967 -4.30123 1.4473908 -1315.3374 0 1260100 -1315.3374 -1315.3374 -0.038717394 0.05800485 -0.047393027 -0.12676401 -1315.3374 0 1260200 -1315.3374 -1315.3374 0.00098689838 0.0036677373 -0.0065131372 0.005806095 -1315.3374 0 1260300 -1315.3374 -1315.3374 0.0060016916 0.0043711268 0.0068685416 0.0067654064 -1315.3374 0 1260330 -1315.3374 -1315.3374 0.0015531585 0.0099915762 -0.011583285 0.0062511841 -1315.3374 0 Loop time of 1.95188 on 1 procs for 680 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.32964669 -1315.33743222 -1315.33743222 Force two-norm initial, final = 4.17462 1.71899e-05 Force max component initial, final = 3.99418 1.17761e-05 Final line search alpha, max atom move = 1 1.17761e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5146 | 1.5146 | 1.5146 | 0.0 | 77.60 Neigh | 0.12805 | 0.12805 | 0.12805 | 0.0 | 6.56 Comm | 0.09959 | 0.09959 | 0.09959 | 0.0 | 5.10 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.05 Other | | 0.2085 | | | 10.68 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: 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 = 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 : 1260330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260330 -1315.2093 -1315.2093 740.59963 -151.83656 122.5478 2251.0876 -1315.2093 0 1260400 -1315.2118 -1315.2118 19.093871 -43.617973 73.717251 27.182335 -1315.2118 0 1260500 -1315.2118 -1315.2118 -33.895251 -10.620942 -39.921393 -51.143419 -1315.2118 0 1260600 -1315.2118 -1315.2118 -2.5011571 -2.9951809 -2.5640323 -1.944258 -1315.2118 0 1260700 -1315.2118 -1315.2118 -0.043663506 -0.047985358 0.057180201 -0.14018536 -1315.2118 0 1260729 -1315.2118 -1315.2118 0.0026100939 -0.067017611 0.042438008 0.032409884 -1315.2118 0 Loop time of 1.16029 on 1 procs for 399 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.20930131 -1315.21181565 -1315.21181565 Force two-norm initial, final = 2.37971 8.89884e-05 Force max component initial, final = 2.2886 6.81413e-05 Final line search alpha, max atom move = 1 6.81413e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80396 | 0.80396 | 0.80396 | 0.0 | 69.29 Neigh | 0.21458 | 0.21458 | 0.21458 | 0.0 | 18.49 Comm | 0.048851 | 0.048851 | 0.048851 | 0.0 | 4.21 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.05 Other | | 0.09222 | | | 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: 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 = 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 : 1260729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260729 -1315.1835 -1315.1835 133.41292 -61.813092 14.342735 447.70913 -1315.1835 0 1260800 -1315.1836 -1315.1836 -9.3822733 -13.24868 -8.8887842 -6.0093553 -1315.1836 0 1260900 -1315.1836 -1315.1836 -0.18079274 -0.32665365 -0.68928192 0.47355736 -1315.1836 0 1261000 -1315.1836 -1315.1836 0.11728239 0.073962613 0.55104771 -0.27316315 -1315.1836 0 1261100 -1315.1836 -1315.1836 0.12957487 0.16731733 0.029066271 0.19234101 -1315.1836 0 1261131 -1315.1836 -1315.1836 -0.0035971508 0.040948312 0.11733329 -0.16907305 -1315.1836 0 Loop time of 1.27551 on 1 procs for 402 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.18346128 -1315.18358076 -1315.18358076 Force two-norm initial, final = 0.480132 0.000231855 Force max component initial, final = 0.455214 0.000171907 Final line search alpha, max atom move = 1 0.000171907 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0116 | 1.0116 | 1.0116 | 0.0 | 79.31 Neigh | 0.053752 | 0.053752 | 0.053752 | 0.0 | 4.21 Comm | 0.041106 | 0.041106 | 0.041106 | 0.0 | 3.22 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.05 Other | | 0.1683 | | | 13.19 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: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261131 -1315.2517 -1315.2517 -332.56521 162.88865 -30.126459 -1130.4578 -1315.2517 0 1261200 -1315.2524 -1315.2524 42.655099 54.238376 -10.75718 84.4841 -1315.2524 0 1261300 -1315.2524 -1315.2524 -2.5219446 -2.3120947 -0.27895529 -4.9747839 -1315.2524 0 1261400 -1315.2524 -1315.2524 2.062504 2.482206 2.2766573 1.4286487 -1315.2524 0 1261500 -1315.2524 -1315.2524 0.71398507 0.88483393 -1.9493269 3.2064481 -1315.2524 0 1261600 -1315.2524 -1315.2524 -0.0032741469 0.022536015 -0.0031096473 -0.029248808 -1315.2524 0 1261700 -1315.2524 -1315.2524 0.0023205041 -0.0021968991 -0.0080821277 0.017240539 -1315.2524 0 1261800 -1315.2524 -1315.2524 0.00014587882 0.00019136299 6.1685829e-05 0.00018458764 -1315.2524 0 1261900 -1315.2524 -1315.2524 -9.1027495e-08 -1.0254857e-07 -6.7330859e-08 -1.0320305e-07 -1315.2524 0 1261982 -1315.2524 -1315.2524 7.6783482e-08 3.132583e-08 1.3125645e-07 6.7768164e-08 -1315.2524 0 Loop time of 2.62609 on 1 procs for 851 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.25172816 -1315.25242018 -1315.25242018 Force two-norm initial, final = 1.20592 1.54703e-10 Force max component initial, final = 1.14943 1.33453e-10 Final line search alpha, max atom move = 1 1.33453e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.972 | 1.972 | 1.972 | 0.0 | 75.09 Neigh | 0.2854 | 0.2854 | 0.2854 | 0.0 | 10.87 Comm | 0.11477 | 0.11477 | 0.11477 | 0.0 | 4.37 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.04 Other | | 0.2525 | | | 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: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 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 : 1261982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261982 -1315.4146 -1315.4146 -859.99953 306.25097 -124.77162 -2761.4779 -1315.4146 0 1262000 -1315.4181 -1315.4181 85.661383 -16.660333 236.6157 37.02878 -1315.4181 0 1262100 -1315.4187 -1315.4187 66.64663 -3.4533692 161.50161 41.891645 -1315.4187 0 1262200 -1315.4188 -1315.4188 6.293947 17.104524 9.1555212 -7.3782038 -1315.4188 0 1262300 -1315.4188 -1315.4188 -1.411968 -5.6201198 -2.1852563 3.5694721 -1315.4188 0 1262400 -1315.4188 -1315.4188 0.79401505 1.0341526 1.3218342 0.026058352 -1315.4188 0 1262500 -1315.4188 -1315.4188 -0.34887265 -1.1114131 -0.17369376 0.23848896 -1315.4188 0 1262568 -1315.4188 -1315.4188 -0.10348125 -0.26029181 -0.020772237 -0.029379694 -1315.4188 0 Loop time of 2.22947 on 1 procs for 586 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.41463849 -1315.41875829 -1315.41875829 Force two-norm initial, final = 2.9328 0.000342851 Force max component initial, final = 2.80769 0.000264613 Final line search alpha, max atom move = 1 0.000264613 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5557 | 1.5557 | 1.5557 | 0.0 | 69.78 Neigh | 0.42443 | 0.42443 | 0.42443 | 0.0 | 19.04 Comm | 0.061155 | 0.061155 | 0.061155 | 0.0 | 2.74 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.04 Other | | 0.1872 | | | 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: 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 = 188 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 : 1262568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262568 -1315.6739 -1315.6739 -1357.3101 438.04907 -183.21588 -4326.7636 -1315.6739 0 1262600 -1315.6831 -1315.6831 -375.97633 -1001.13 164.83299 -291.63202 -1315.6831 0 1262700 -1315.6842 -1315.6842 17.635487 3.3133024 20.452846 29.140312 -1315.6842 0 1262800 -1315.6842 -1315.6842 0.8088004 -0.0079835986 0.94923836 1.4851464 -1315.6842 0 1262900 -1315.6842 -1315.6842 0.078713979 0.43785492 0.19113192 -0.39284491 -1315.6842 0 1263000 -1315.6842 -1315.6842 -0.089909592 0.65763317 -1.0969639 0.16960196 -1315.6842 0 1263036 -1315.6842 -1315.6842 -0.012939416 -0.0027853831 -0.016695786 -0.019337079 -1315.6842 0 Loop time of 1.55175 on 1 procs for 468 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.67386048 -1315.68418229 -1315.68418229 Force two-norm initial, final = 4.59094 4.14597e-05 Force max component initial, final = 4.39864 1.96583e-05 Final line search alpha, max atom move = 1 1.96583e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0436 | 1.0436 | 1.0436 | 0.0 | 67.26 Neigh | 0.34946 | 0.34946 | 0.34946 | 0.0 | 22.52 Comm | 0.034276 | 0.034276 | 0.034276 | 0.0 | 2.21 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.04 Other | | 0.1236 | | | 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: 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 = 144 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 : 1263036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263036 -1316.0319 -1316.0319 -1867.4212 518.07026 -267.96097 -5852.3729 -1316.0319 0 1263100 -1316.0506 -1316.0506 274.4935 229.78102 333.33528 260.36421 -1316.0506 0 1263200 -1316.0512 -1316.0512 3.4775191 7.4388369 9.1984695 -6.204749 -1316.0512 0 1263300 -1316.0512 -1316.0512 10.065403 2.8502954 15.936967 11.408948 -1316.0512 0 1263400 -1316.0512 -1316.0512 -0.51565333 0.52314543 1.5758883 -3.6459937 -1316.0512 0 1263482 -1316.0512 -1316.0512 0.11619856 0.15234136 0.086080411 0.11017391 -1316.0512 0 Loop time of 1.29676 on 1 procs for 446 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.031878 -1316.05116624 -1316.05116624 Force two-norm initial, final = 6.20472 0.000280893 Force max component initial, final = 5.94847 0.000154799 Final line search alpha, max atom move = 1 0.000154799 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8318 | 0.8318 | 0.8318 | 0.0 | 64.14 Neigh | 0.29184 | 0.29184 | 0.29184 | 0.0 | 22.51 Comm | 0.054857 | 0.054857 | 0.054857 | 0.0 | 4.23 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.05 Other | | 0.1175 | | | 9.06 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: 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 = 188 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263482 -1316.4913 -1316.4913 -2335.4936 638.20668 -329.93684 -7314.7507 -1316.4913 0 1263500 -1316.5173 -1316.5173 128.46192 99.136278 82.514508 203.73496 -1316.5173 0 1263600 -1316.5219 -1316.5219 -40.120982 118.47106 -316.90863 78.074621 -1316.5219 0 1263700 -1316.5221 -1316.5221 3.9904627 3.1686801 4.8704843 3.9322236 -1316.5221 0 1263800 -1316.5221 -1316.5221 -9.120421 -5.6008806 -19.696998 -2.0633838 -1316.5221 0 1263900 -1316.5221 -1316.5221 0.032786259 1.0829423 -1.208007 0.22342343 -1316.5221 0 1264000 -1316.5221 -1316.5221 -0.19905145 -0.32975954 0.0063749554 -0.27376976 -1316.5221 0 1264100 -1316.5221 -1316.5221 -0.26841989 -0.45428621 -0.28964713 -0.061326323 -1316.5221 0 1264200 -1316.5221 -1316.5221 -0.0017888058 -0.0084114413 0.023204241 -0.020159217 -1316.5221 0 1264237 -1316.5221 -1316.5221 -0.011951698 0.0035632023 -0.019198146 -0.020220151 -1316.5221 0 Loop time of 3.14897 on 1 procs for 755 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.4912608 -1316.52205833 -1316.52205833 Force two-norm initial, final = 7.7558 8.38781e-05 Force max component initial, final = 7.43293 2.05469e-05 Final line search alpha, max atom move = 1 2.05469e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2317 | 2.2317 | 2.2317 | 0.0 | 70.87 Neigh | 0.45188 | 0.45188 | 0.45188 | 0.0 | 14.35 Comm | 0.17149 | 0.17149 | 0.17149 | 0.0 | 5.45 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.04 Other | | 0.2923 | | | 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: 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 = 192 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 : 1264237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264237 -1317.0536 -1317.0536 -2859.5628 643.5156 -467.66862 -8754.5352 -1317.0536 0 1264300 -1317.0972 -1317.0972 -1107.844 -1631.4271 -571.35468 -1120.7502 -1317.0972 0 1264400 -1317.0983 -1317.0983 -15.516323 -13.74997 0.93504461 -33.734045 -1317.0983 0 1264500 -1317.0983 -1317.0983 1.6691332 9.1096823 -6.0518702 1.9495874 -1317.0983 0 1264600 -1317.0983 -1317.0983 -0.45364289 -0.43459855 -0.63572779 -0.29060232 -1317.0983 0 1264700 -1317.0983 -1317.0983 -0.16671249 -0.16905791 -0.45228837 0.12120881 -1317.0983 0 1264800 -1317.0983 -1317.0983 -0.30872664 -0.50736936 -0.58400625 0.16519569 -1317.0983 0 1264900 -1317.0983 -1317.0983 -0.3247005 -0.48306987 -0.11477294 -0.37625869 -1317.0983 0 1265000 -1317.0983 -1317.0983 -0.31341719 -0.24328481 -0.35418424 -0.34278251 -1317.0983 0 1265068 -1317.0983 -1317.0983 -0.0042464401 -0.12715166 0.017820256 0.096592081 -1317.0983 0 Loop time of 2.31525 on 1 procs for 831 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.0536143 -1317.09834102 -1317.09834102 Force two-norm initial, final = 9.27502 0.000178933 Force max component initial, final = 8.8931 0.000129107 Final line search alpha, max atom move = 1 0.000129107 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6818 | 1.6818 | 1.6818 | 0.0 | 72.64 Neigh | 0.29547 | 0.29547 | 0.29547 | 0.0 | 12.76 Comm | 0.062309 | 0.062309 | 0.062309 | 0.0 | 2.69 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.05 Other | | 0.2742 | | | 11.85 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: 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 = 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 : 1265068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265068 -1317.7174 -1317.7174 -3285.4099 680.1672 -490.05557 -10046.341 -1317.7174 0 1265100 -1317.7725 -1317.7725 -371.17217 -1117.2396 -260.31714 264.04026 -1317.7725 0 1265200 -1317.7771 -1317.7771 12.343769 -11.668687 27.449237 21.250756 -1317.7771 0 1265300 -1317.7771 -1317.7771 -2.9413518 -2.0017017 -2.3975402 -4.4248136 -1317.7771 0 1265400 -1317.7772 -1317.7772 1.0452274 -3.4254667 1.6809967 4.8801522 -1317.7772 0 1265500 -1317.7772 -1317.7772 -0.48888616 0.11965966 -0.65740488 -0.92891326 -1317.7772 0 1265600 -1317.7772 -1317.7772 -0.43396159 -1.0223702 -0.25478093 -0.024733662 -1317.7772 0 1265700 -1317.7772 -1317.7772 -0.19050125 -0.061661508 -0.44047746 -0.069364774 -1317.7772 0 1265800 -1317.7772 -1317.7772 0.13985187 0.27204477 -0.05578084 0.20329167 -1317.7772 0 1265900 -1317.7772 -1317.7772 -0.0034368293 -0.0030521514 0.0031491103 -0.010407447 -1317.7772 0 1266000 -1317.7772 -1317.7772 -0.0010970001 -0.00086829728 -0.00033566745 -0.0020870354 -1317.7772 0 1266034 -1317.7772 -1317.7772 -6.9734442e-05 -2.1869359e-05 -0.00011255485 -7.4779117e-05 -1317.7772 0 Loop time of 2.73286 on 1 procs for 966 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 = -1317.71744178 -1317.77715108 -1317.77715108 Force two-norm initial, final = 10.6368 1.55391e-07 Force max component initial, final = 10.2014 1.14247e-07 Final line search alpha, max atom move = 1 1.14247e-07 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9992 | 1.9992 | 1.9992 | 0.0 | 73.15 Neigh | 0.34402 | 0.34402 | 0.34402 | 0.0 | 12.59 Comm | 0.097828 | 0.097828 | 0.097828 | 0.0 | 3.58 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.05 Other | | 0.2902 | | | 10.62 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: 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 = 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 : 1266034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266034 -1318.4729 -1318.4729 -3598.9903 645.64565 -471.2619 -10971.355 -1318.4729 0 1266100 -1318.5439 -1318.5439 -747.92416 -34.241766 -719.47867 -1490.052 -1318.5439 0 1266200 -1318.5461 -1318.5461 14.749938 30.860886 21.508934 -8.1200069 -1318.5461 0 1266300 -1318.5462 -1318.5462 -17.905171 -21.742648 -6.4532609 -25.519605 -1318.5462 0 1266400 -1318.5462 -1318.5462 -4.2340074 -2.0315637 -0.7572015 -9.9132571 -1318.5462 0 1266500 -1318.5462 -1318.5462 1.8088799 -7.2785956 -9.9120344 22.61727 -1318.5462 0 1266600 -1318.5462 -1318.5462 -0.20077396 0.20019292 -0.15225577 -0.65025902 -1318.5462 0 1266700 -1318.5462 -1318.5462 -0.026491653 -0.06387137 0.12777955 -0.14338314 -1318.5462 0 1266800 -1318.5462 -1318.5462 0.011992878 0.016979346 0.027295396 -0.0082961098 -1318.5462 0 1266900 -1318.5462 -1318.5462 3.5135477e-06 0.0015006978 0.0043286488 -0.0058188059 -1318.5462 0 1266919 -1318.5462 -1318.5462 0.010098967 0.0078084527 0.011324226 0.011164222 -1318.5462 0 Loop time of 2.10572 on 1 procs for 885 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 = -1318.47285731 -1318.5462156 -1318.5462156 Force two-norm initial, final = 11.617 1.81625e-05 Force max component initial, final = 11.1357 1.1489e-05 Final line search alpha, max atom move = 1 1.1489e-05 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5024 | 1.5024 | 1.5024 | 0.0 | 71.35 Neigh | 0.29393 | 0.29393 | 0.29393 | 0.0 | 13.96 Comm | 0.093457 | 0.093457 | 0.093457 | 0.0 | 4.44 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.06 Other | | 0.2145 | | | 10.19 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: 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 = 236 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 : 1266919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266919 -1319.2948 -1319.2948 -3781.2496 528.73346 -442.82165 -11429.661 -1319.2948 0 1267000 -1319.3754 -1319.3754 -54.77135 -73.6267 -72.561538 -18.125813 -1319.3754 0 1267100 -1319.377 -1319.377 -23.548465 -54.267372 14.389481 -30.767504 -1319.377 0 1267200 -1319.377 -1319.377 -4.701908 -13.39113 -7.2409236 6.5263295 -1319.377 0 1267300 -1319.3771 -1319.3771 -2.0000058 -0.68820313 -1.560619 -3.7511952 -1319.3771 0 1267400 -1319.3771 -1319.3771 0.74275009 0.28045117 0.76305084 1.1847483 -1319.3771 0 1267500 -1319.3771 -1319.3771 0.46773519 0.73450307 0.34959881 0.31910369 -1319.3771 0 1267547 -1319.3771 -1319.3771 -0.13443616 -0.21471388 -0.1189219 -0.069672699 -1319.3771 0 Loop time of 1.70182 on 1 procs for 628 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.29482409 -1319.37705549 -1319.37705549 Force two-norm initial, final = 12.1064 0.000442643 Force max component initial, final = 11.5953 0.000217693 Final line search alpha, max atom move = 1 0.000217693 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1474 | 1.1474 | 1.1474 | 0.0 | 67.42 Neigh | 0.32985 | 0.32985 | 0.32985 | 0.0 | 19.38 Comm | 0.090208 | 0.090208 | 0.090208 | 0.0 | 5.30 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.06 Other | | 0.1331 | | | 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: 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 = 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 : 1267547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267547 -1320.1336 -1320.1336 -3819.5884 253.21982 -378.48301 -11333.502 -1320.1336 0 1267600 -1320.2105 -1320.2105 -81.792867 -221.68176 43.911079 -67.607925 -1320.2105 0 1267700 -1320.2152 -1320.2152 -26.460172 -2.638086 27.363042 -104.10547 -1320.2152 0 1267800 -1320.2153 -1320.2153 -8.3595129 -29.411242 -34.299407 38.63211 -1320.2153 0 1267900 -1320.2153 -1320.2153 -1.1176208 -3.9505776 3.2739247 -2.6762095 -1320.2153 0 1268000 -1320.2153 -1320.2153 -0.074887668 0.012941328 -0.075928945 -0.16167539 -1320.2153 0 1268100 -1320.2153 -1320.2153 -0.039137537 -0.087857412 -0.16393334 0.13437814 -1320.2153 0 1268200 -1320.2153 -1320.2153 -0.0026141131 -0.0088114596 -0.0090675246 0.010036645 -1320.2153 0 1268282 -1320.2153 -1320.2153 -0.0011746089 -0.00073785629 -0.0018165861 -0.00096938424 -1320.2153 0 Loop time of 2.96009 on 1 procs for 735 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.1336474 -1320.21533675 -1320.21533675 Force two-norm initial, final = 11.9967 2.30787e-06 Force max component initial, final = 11.4921 1.84123e-06 Final line search alpha, max atom move = 1 1.84123e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0117 | 2.0117 | 2.0117 | 0.0 | 67.96 Neigh | 0.65124 | 0.65124 | 0.65124 | 0.0 | 22.00 Comm | 0.091402 | 0.091402 | 0.091402 | 0.0 | 3.09 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.04 Other | | 0.2045 | | | 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 = 233 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 : 1268282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268282 -1320.9083 -1320.9083 -3400.4051 -34.023457 -119.22105 -10047.971 -1320.9083 0 1268300 -1320.9635 -1320.9635 290.12773 -29.686044 947.02655 -46.957315 -1320.9635 0 1268400 -1320.9737 -1320.9737 -207.44801 -216.61847 136.98883 -542.71439 -1320.9737 0 1268500 -1320.9738 -1320.9738 3.9774688 0.51895776 4.7350274 6.6784212 -1320.9738 0 1268600 -1320.9738 -1320.9738 -16.498797 -36.18157 -21.441221 8.1264004 -1320.9738 0 1268700 -1320.9739 -1320.9739 1.4697997 2.33947 1.1398452 0.93008393 -1320.9739 0 1268800 -1320.9739 -1320.9739 0.28266995 10.311397 -9.8448459 0.38145842 -1320.9739 0 1268900 -1320.9739 -1320.9739 -0.0010712951 -0.0056891109 -0.016817755 0.01929298 -1320.9739 0 1269000 -1320.9739 -1320.9739 0.0003438762 0.00067558055 0.00076170841 -0.00040566035 -1320.9739 0 1269100 -1320.9739 -1320.9739 1.0863983e-06 2.0111998e-06 4.2971462e-06 -3.0491511e-06 -1320.9739 0 1269200 -1320.9739 -1320.9739 1.1956032e-07 1.3403883e-07 1.1250455e-07 1.1213759e-07 -1320.9739 0 1269254 -1320.9739 -1320.9739 -3.3807757e-08 -9.3559842e-08 9.990479e-08 -1.0776822e-07 -1320.9739 0 Loop time of 3.05718 on 1 procs for 972 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 = -1320.90833751 -1320.97385304 -1320.97385304 Force two-norm initial, final = 10.6421 1.82252e-10 Force max component initial, final = 10.1837 1.09233e-10 Final line search alpha, max atom move = 1 1.09233e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1296 | 2.1296 | 2.1296 | 0.0 | 69.66 Neigh | 0.54791 | 0.54791 | 0.54791 | 0.0 | 17.92 Comm | 0.14224 | 0.14224 | 0.14224 | 0.0 | 4.65 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.05 Other | | 0.2356 | | | 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: 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 = 249 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 : 1269254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269254 -1321.5028 -1321.5028 -2554.7097 -381.13563 189.99964 -7472.9931 -1321.5028 0 1269300 -1321.5366 -1321.5366 -77.642142 271.04198 -252.65628 -251.31213 -1321.5366 0 1269400 -1321.5385 -1321.5385 -78.049637 92.28993 -138.98152 -187.45732 -1321.5385 0 1269500 -1321.5386 -1321.5386 -2.7766343 -0.97612622 -10.885306 3.5315291 -1321.5386 0 1269600 -1321.5386 -1321.5386 -1.2104926 1.1548303 -2.402031 -2.3842771 -1321.5386 0 1269700 -1321.5386 -1321.5386 0.48370762 -0.30650528 0.51301171 1.2446164 -1321.5386 0 1269800 -1321.5386 -1321.5386 -0.0023865715 -0.020370086 0.00026291263 0.012947459 -1321.5386 0 1269900 -1321.5386 -1321.5386 0.0069054345 0.012579603 -8.7113951e-05 0.0082238147 -1321.5386 0 1270000 -1321.5386 -1321.5386 0.00038148407 0.00046449054 0.00046189966 0.00021806199 -1321.5386 0 1270100 -1321.5386 -1321.5386 -5.0495042e-07 -9.7630605e-07 1.452413e-06 -1.9909582e-06 -1321.5386 0 1270132 -1321.5386 -1321.5386 -1.2789615e-07 1.120414e-07 -2.6755454e-08 -4.6897439e-07 -1321.5386 0 Loop time of 2.44132 on 1 procs for 878 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 = -1321.50276111 -1321.5385634 -1321.5385634 Force two-norm initial, final = 7.93231 5.10506e-10 Force max component initial, final = 7.57078 4.75145e-10 Final line search alpha, max atom move = 1 4.75145e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8708 | 1.8708 | 1.8708 | 0.0 | 76.63 Neigh | 0.25572 | 0.25572 | 0.25572 | 0.0 | 10.47 Comm | 0.079546 | 0.079546 | 0.079546 | 0.0 | 3.26 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.04 Other | | 0.2339 | | | 9.58 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: 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 = 238 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 : 1270132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270132 -1321.7932 -1321.7932 -1263.7889 -833.564 589.36756 -3547.1701 -1321.7932 0 1270200 -1321.8009 -1321.8009 66.148376 40.556151 133.94379 23.945189 -1321.8009 0 1270300 -1321.801 -1321.801 5.3449779 -1.7546535 6.7193161 11.070271 -1321.801 0 1270400 -1321.801 -1321.801 -1.998894 -10.840191 -9.1826397 14.026148 -1321.801 0 1270500 -1321.801 -1321.801 -0.10086165 0.060846556 0.13335897 -0.49679049 -1321.801 0 1270600 -1321.801 -1321.801 -0.0083882136 -0.0079548767 -0.065179401 0.047969637 -1321.801 0 1270700 -1321.801 -1321.801 -0.0074172456 -0.0085079651 -0.014150223 0.00040645102 -1321.801 0 1270800 -1321.801 -1321.801 -0.0061275 -0.0065309552 -0.011211602 -0.0006399425 -1321.801 0 1270900 -1321.801 -1321.801 -2.517125e-06 -3.7977128e-06 -6.0930064e-07 -3.1443615e-06 -1321.801 0 1270942 -1321.801 -1321.801 7.9454174e-08 1.8954332e-07 -8.6511067e-08 1.3533027e-07 -1321.801 0 Loop time of 2.07227 on 1 procs for 810 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.79324838 -1321.80103029 -1321.80103029 Force two-norm initial, final = 3.89935 3.6982e-10 Force max component initial, final = 3.59254 1.91943e-10 Final line search alpha, max atom move = 1 1.91943e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.514 | 1.514 | 1.514 | 0.0 | 73.06 Neigh | 0.32364 | 0.32364 | 0.32364 | 0.0 | 15.62 Comm | 0.059425 | 0.059425 | 0.059425 | 0.0 | 2.87 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.02 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.06 Other | | 0.1736 | | | 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: 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 = 136 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 : 1270942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270942 -1321.7178 -1321.7178 341.98354 -1240.6284 1098.8156 1167.7634 -1321.7178 0 1271000 -1321.7187 -1321.7187 -2.8612442 -86.94442 22.578561 55.782127 -1321.7187 0 1271100 -1321.7187 -1321.7187 -21.967205 -18.359559 -17.721356 -29.820701 -1321.7187 0 1271200 -1321.7187 -1321.7187 2.1539332 5.5045615 2.065687 -1.108449 -1321.7187 0 1271300 -1321.7187 -1321.7187 -0.13813321 -1.4777308 1.1097218 -0.046390642 -1321.7187 0 1271394 -1321.7187 -1321.7187 -0.0024921671 -0.037037899 -0.0027803231 0.032341721 -1321.7187 0 Loop time of 1.19894 on 1 procs for 452 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 = -1321.71775552 -1321.71872214 -1321.71872214 Force two-norm initial, final = 2.08774 5.49326e-05 Force max component initial, final = 1.25632 3.75117e-05 Final line search alpha, max atom move = 1 3.75117e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89278 | 0.89278 | 0.89278 | 0.0 | 74.46 Neigh | 0.15674 | 0.15674 | 0.15674 | 0.0 | 13.07 Comm | 0.037637 | 0.037637 | 0.037637 | 0.0 | 3.14 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.06 Other | | 0.1109 | | | 9.25 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: 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 = 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 : 1271394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271394 -1321.3218 -1321.3218 1875.3729 -1466.8822 1474.7845 5618.2162 -1321.3218 0 1271400 -1321.3338 -1321.3338 116.56592 -841.7904 1457.1949 -265.70676 -1321.3338 0 1271500 -1321.3397 -1321.3397 71.001419 32.362418 133.51436 47.127484 -1321.3397 0 1271600 -1321.3397 -1321.3397 -5.4283853 -4.2304737 -8.8974452 -3.157237 -1321.3397 0 1271700 -1321.3397 -1321.3397 1.4223794 -1.1129381 2.4746963 2.90538 -1321.3397 0 1271800 -1321.3397 -1321.3397 0.81392789 1.5461418 0.45901877 0.43662308 -1321.3397 0 1271900 -1321.3397 -1321.3397 -0.15077203 -0.347806 -0.17730943 0.072799325 -1321.3397 0 1272000 -1321.3397 -1321.3397 0.00025632616 0.00082190501 -0.00097112649 0.00091819997 -1321.3397 0 1272040 -1321.3397 -1321.3397 4.6250589e-06 -4.4578596e-05 -9.8508816e-07 5.9438861e-05 -1321.3397 0 Loop time of 2.24871 on 1 procs for 646 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.32176447 -1321.33968596 -1321.33968596 Force two-norm initial, final = 6.317 1.64062e-07 Force max component initial, final = 5.6895 6.01895e-08 Final line search alpha, max atom move = 1 6.01895e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5996 | 1.5996 | 1.5996 | 0.0 | 71.13 Neigh | 0.31336 | 0.31336 | 0.31336 | 0.0 | 13.94 Comm | 0.13481 | 0.13481 | 0.13481 | 0.0 | 6.00 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.05 Other | | 0.1997 | | | 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: 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 = 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 : 1272040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272040 -1320.7292 -1320.7292 2982.4804 -1537.2439 1689.2036 8795.4815 -1320.7292 0 1272100 -1320.769 -1320.769 -176.68215 -191.60612 -118.6554 -219.78494 -1320.769 0 1272200 -1320.7702 -1320.7702 -3.1465954 50.354872 34.104693 -93.899352 -1320.7702 0 1272300 -1320.7702 -1320.7702 -1.8710827 -3.0150385 -2.4423658 -0.15584375 -1320.7702 0 1272400 -1320.7702 -1320.7702 1.0811766 1.7114627 0.46915531 1.0629119 -1320.7702 0 1272500 -1320.7702 -1320.7702 0.4037711 0.22936982 0.047028711 0.93491478 -1320.7702 0 1272600 -1320.7702 -1320.7702 0.067249498 -0.11427169 0.18528407 0.13073611 -1320.7702 0 1272700 -1320.7702 -1320.7702 0.0063346766 0.018446499 0.014109767 -0.013552235 -1320.7702 0 1272800 -1320.7702 -1320.7702 8.4312676e-06 -0.00091518018 -0.00063784033 0.0015783143 -1320.7702 0 1272862 -1320.7702 -1320.7702 -6.247741e-08 6.8981445e-07 -5.5793902e-07 -3.1930767e-07 -1320.7702 0 Loop time of 2.63317 on 1 procs for 822 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.72919885 -1320.77021844 -1320.77021844 Force two-norm initial, final = 9.59419 1.28828e-09 Force max component initial, final = 8.90877 6.99029e-10 Final line search alpha, max atom move = 1 6.99029e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.991 | 1.991 | 1.991 | 0.0 | 75.61 Neigh | 0.29613 | 0.29613 | 0.29613 | 0.0 | 11.25 Comm | 0.10427 | 0.10427 | 0.10427 | 0.0 | 3.96 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.05 Other | | 0.2403 | | | 9.13 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 = 193 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 : 1272862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272862 -1320.0686 -1320.0686 3421.5442 -1553.5903 1687.048 10131.175 -1320.0686 0 1272900 -1320.1186 -1320.1186 6.7935732 364.12903 424.00112 -767.74943 -1320.1186 0 1273000 -1320.1222 -1320.1222 67.77402 70.094713 24.871841 108.3555 -1320.1222 0 1273100 -1320.1223 -1320.1223 2.0600027 -4.7707576 34.094685 -23.14392 -1320.1223 0 1273200 -1320.1223 -1320.1223 2.3893285 1.2369226 2.4779417 3.4531213 -1320.1223 0 1273300 -1320.1223 -1320.1223 -0.61047367 -0.33738494 -0.45021832 -1.0438178 -1320.1223 0 1273400 -1320.1223 -1320.1223 -0.05972709 -0.049518871 -0.026139671 -0.10352273 -1320.1223 0 1273500 -1320.1223 -1320.1223 -0.10479201 -0.12597659 -0.23207696 0.043677521 -1320.1223 0 1273514 -1320.1223 -1320.1223 -0.059087022 -0.067721172 -0.12056136 0.011021464 -1320.1223 0 Loop time of 1.62623 on 1 procs for 652 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 = -1320.06864062 -1320.12228131 -1320.12228131 Force two-norm initial, final = 10.9794 0.000182448 Force max component initial, final = 10.2648 0.000122184 Final line search alpha, max atom move = 1 0.000122184 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2091 | 1.2091 | 1.2091 | 0.0 | 74.35 Neigh | 0.21016 | 0.21016 | 0.21016 | 0.0 | 12.92 Comm | 0.056239 | 0.056239 | 0.056239 | 0.0 | 3.46 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.06 Other | | 0.1495 | | | 9.19 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: 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 = 177 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273514 -1319.4241 -1319.4241 3485.5176 -1403.0976 1558.7061 10300.944 -1319.4241 0 1273600 -1319.4778 -1319.4778 -208.44302 -635.74668 -30.760434 41.178043 -1319.4778 0 1273700 -1319.4782 -1319.4782 -12.095588 -7.9990204 -32.336818 4.049073 -1319.4782 0 1273800 -1319.4782 -1319.4782 -4.8468357 -7.543244 6.1631525 -13.160416 -1319.4782 0 1273900 -1319.4782 -1319.4782 1.4079464 -1.9371942 8.30426 -2.1432265 -1319.4782 0 1274000 -1319.4782 -1319.4782 -0.7272508 2.8715575 -4.7055005 -0.34780937 -1319.4782 0 1274100 -1319.4782 -1319.4782 -0.082249524 -0.28917814 0.80993357 -0.767504 -1319.4782 0 1274200 -1319.4782 -1319.4782 0.00072229498 0.00047109085 0.00024471452 0.0014510796 -1319.4782 0 1274300 -1319.4782 -1319.4782 5.9107803e-07 1.405179e-07 1.7632608e-07 1.4563901e-06 -1319.4782 0 1274400 -1319.4782 -1319.4782 -9.6414756e-08 1.7637877e-07 -1.6239072e-07 -3.0323231e-07 -1319.4782 0 1274437 -1319.4782 -1319.4782 -2.6978826e-08 -3.1721122e-08 -4.1491703e-08 -7.7236541e-09 -1319.4782 0 Loop time of 2.83878 on 1 procs for 923 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.4240806 -1319.4782406 -1319.4782406 Force two-norm initial, final = 11.1052 6.51674e-11 Force max component initial, final = 10.4405 4.20668e-11 Final line search alpha, max atom move = 1 4.20668e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0362 | 2.0362 | 2.0362 | 0.0 | 71.73 Neigh | 0.40799 | 0.40799 | 0.40799 | 0.0 | 14.37 Comm | 0.11445 | 0.11445 | 0.11445 | 0.0 | 4.03 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.013532 | 0.013532 | 0.013532 | 0.0 | 0.48 Other | | 0.2663 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8083 ave 8083 max 8083 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 = 185 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 : 1274437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274437 -1318.8457 -1318.8457 3156.6183 -1321.7 1338.3779 9453.1769 -1318.8457 0 1274500 -1318.8903 -1318.8903 -143.25554 -217.26034 -81.656546 -130.84975 -1318.8903 0 1274600 -1318.8912 -1318.8912 -71.411058 61.978513 -95.9427 -180.26899 -1318.8912 0 1274700 -1318.8912 -1318.8912 -14.051762 -27.296852 -10.617145 -4.2412872 -1318.8912 0 1274800 -1318.8912 -1318.8912 0.88094466 2.5296426 1.2270518 -1.1138605 -1318.8912 0 1274900 -1318.8912 -1318.8912 -0.08101767 0.13695151 -0.18584123 -0.19416329 -1318.8912 0 1275000 -1318.8912 -1318.8912 -0.017614711 -0.058232501 -0.016652651 0.022041018 -1318.8912 0 1275100 -1318.8912 -1318.8912 -0.0012861344 0.0010413675 -0.0034139131 -0.0014858575 -1318.8912 0 1275200 -1318.8912 -1318.8912 -2.6399758e-07 1.2253367e-06 -3.3373639e-06 1.3200344e-06 -1318.8912 0 1275231 -1318.8912 -1318.8912 2.6506964e-06 2.2491793e-06 2.5874091e-06 3.1155009e-06 -1318.8912 0 Loop time of 2.26299 on 1 procs for 794 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.84573405 -1318.8911805 -1318.8911805 Force two-norm initial, final = 10.1815 4.7102e-09 Force max component initial, final = 9.58481 3.15877e-09 Final line search alpha, max atom move = 1 3.15877e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5974 | 1.5974 | 1.5974 | 0.0 | 70.59 Neigh | 0.22736 | 0.22736 | 0.22736 | 0.0 | 10.05 Comm | 0.085337 | 0.085337 | 0.085337 | 0.0 | 3.77 Output | 0.15351 | 0.15351 | 0.15351 | 0.0 | 6.78 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.06 Other | | 0.198 | | | 8.75 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: 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 = 175 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 : 1275231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275231 -1318.3551 -1318.3551 2744.7674 -1041.9371 1121.0089 8155.2304 -1318.3551 0 1275300 -1318.3884 -1318.3884 -230.18331 -35.21384 -626.57106 -28.765037 -1318.3884 0 1275400 -1318.3889 -1318.3889 -77.572786 -126.55716 -37.671906 -68.489291 -1318.3889 0 1275500 -1318.3889 -1318.3889 3.4372616 3.6074042 4.6503992 2.0539814 -1318.3889 0 1275600 -1318.3889 -1318.3889 0.55028205 0.55064221 0.54442647 0.55577748 -1318.3889 0 1275700 -1318.3889 -1318.3889 0.34406375 0.40860458 0.31602299 0.30756366 -1318.3889 0 1275800 -1318.3889 -1318.3889 0.15165618 0.27254068 0.080516788 0.10191107 -1318.3889 0 1275900 -1318.3889 -1318.3889 0.24847975 0.080363316 0.27985833 0.3852176 -1318.3889 0 1276000 -1318.3889 -1318.3889 0.21494233 0.10875928 0.36050116 0.17556656 -1318.3889 0 1276100 -1318.3889 -1318.3889 -8.0295596e-05 -0.0065626065 0.0021981131 0.0041236066 -1318.3889 0 1276200 -1318.3889 -1318.3889 7.2027368e-05 9.7026515e-05 6.1974017e-05 5.7081573e-05 -1318.3889 0 1276300 -1318.3889 -1318.3889 -2.1988412e-07 5.8319425e-08 -2.6688254e-07 -4.5108925e-07 -1318.3889 0 1276400 -1318.3889 -1318.3889 -1.9916197e-07 -1.0252914e-07 -6.0594118e-08 -4.3436264e-07 -1318.3889 0 1276402 -1318.3889 -1318.3889 -2.0861098e-08 -1.8113034e-08 -6.0850964e-08 1.6380705e-08 -1318.3889 0 Loop time of 3.36937 on 1 procs for 1171 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.35511705 -1318.38889597 -1318.38889597 Force two-norm initial, final = 8.76207 1.00015e-10 Force max component initial, final = 8.27164 6.17364e-11 Final line search alpha, max atom move = 1 6.17364e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4889 | 2.4889 | 2.4889 | 0.0 | 73.87 Neigh | 0.44177 | 0.44177 | 0.44177 | 0.0 | 13.11 Comm | 0.10482 | 0.10482 | 0.10482 | 0.0 | 3.11 Output | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.02 Modify | 0.0021913 | 0.0021913 | 0.0021913 | 0.0 | 0.07 Other | | 0.3311 | | | 9.83 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: 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 = 207 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 : 1276402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276402 -1317.9638 -1317.9638 2173.2882 -892.88087 863.75161 6548.9939 -1317.9638 0 1276500 -1317.9856 -1317.9856 128.68543 -13.663738 93.295192 306.42484 -1317.9856 0 1276600 -1317.9857 -1317.9857 6.4649666 9.6846327 3.657145 6.0531222 -1317.9857 0 1276700 -1317.9857 -1317.9857 1.8949733 2.4300147 2.8247988 0.43010644 -1317.9857 0 1276800 -1317.9857 -1317.9857 -11.445164 -24.294791 -17.870879 7.8301793 -1317.9857 0 1276900 -1317.9858 -1317.9858 -0.54325923 -0.59334788 -1.5053759 0.46894607 -1317.9858 0 1276985 -1317.9858 -1317.9858 0.34132424 0.3030733 0.39212943 0.32877 -1317.9858 0 Loop time of 2.24519 on 1 procs for 583 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.96379347 -1317.98575032 -1317.98575032 Force two-norm initial, final = 7.03707 0.000611816 Force max component initial, final = 6.64453 0.000397939 Final line search alpha, max atom move = 1 0.000397939 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.554 | 1.554 | 1.554 | 0.0 | 69.21 Neigh | 0.36848 | 0.36848 | 0.36848 | 0.0 | 16.41 Comm | 0.10984 | 0.10984 | 0.10984 | 0.0 | 4.89 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.04 Other | | 0.2119 | | | 9.44 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: 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 = 217 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 : 1276985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276985 -1317.6749 -1317.6749 1633.1372 -631.8027 646.71487 4884.4994 -1317.6749 0 1277000 -1317.6849 -1317.6849 -1781.5685 -1061.0957 -2317.7172 -1965.8926 -1317.6849 0 1277100 -1317.6871 -1317.6871 96.744499 100.90605 61.567966 127.75948 -1317.6871 0 1277200 -1317.6871 -1317.6871 4.571626 3.7825717 6.7906833 3.1416229 -1317.6871 0 1277300 -1317.6871 -1317.6871 -3.3947795 -5.0949978 -1.2045782 -3.8847626 -1317.6871 0 1277400 -1317.6871 -1317.6871 0.91387448 1.3492023 0.30314474 1.0892763 -1317.6871 0 1277500 -1317.6871 -1317.6871 -0.082395274 -0.04687757 -0.19908214 -0.0012261094 -1317.6871 0 1277600 -1317.6871 -1317.6871 -0.02069886 -0.030383655 -0.043741642 0.012028718 -1317.6871 0 1277700 -1317.6871 -1317.6871 -0.00016912617 -0.0035902153 0.0041199014 -0.0010370645 -1317.6871 0 1277794 -1317.6871 -1317.6871 7.1821422e-09 8.6290528e-07 -5.2529461e-07 -3.1606424e-07 -1317.6871 0 Loop time of 2.06012 on 1 procs for 809 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.67489429 -1317.6870856 -1317.6870856 Force two-norm initial, final = 5.23988 2.8813e-09 Force max component initial, final = 4.957 8.75905e-10 Final line search alpha, max atom move = 1 8.75905e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.465 | 1.465 | 1.465 | 0.0 | 71.11 Neigh | 0.29478 | 0.29478 | 0.29478 | 0.0 | 14.31 Comm | 0.1208 | 0.1208 | 0.1208 | 0.0 | 5.86 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.06 Other | | 0.1782 | | | 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: 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 = 141 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 : 1277794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277794 -1317.4906 -1317.4906 988.18549 -492.0276 383.07645 3073.5076 -1317.4906 0 1277800 -1317.4939 -1317.4939 -122.037 -239.29722 286.00796 -412.82173 -1317.4939 0 1277900 -1317.4956 -1317.4956 12.500922 3.0246143 24.03473 10.443422 -1317.4956 0 1278000 -1317.4956 -1317.4956 -5.9035789 -3.3288255 -6.8328505 -7.5490607 -1317.4956 0 1278100 -1317.4956 -1317.4956 -4.6486058 -1.1184124 -5.0326648 -7.7947402 -1317.4956 0 1278200 -1317.4956 -1317.4956 0.12035746 0.067811241 -0.009566433 0.30282758 -1317.4956 0 1278300 -1317.4956 -1317.4956 0.22947657 0.20556835 0.33540556 0.14745579 -1317.4956 0 1278400 -1317.4956 -1317.4956 0.018207773 -0.034315603 0.012543893 0.076395028 -1317.4956 0 1278500 -1317.4956 -1317.4956 -0.032197624 -0.034698911 -0.033604631 -0.028289332 -1317.4956 0 1278600 -1317.4956 -1317.4956 3.4787746e-06 -3.9968077e-05 3.5167201e-05 1.52372e-05 -1317.4956 0 1278700 -1317.4956 -1317.4956 1.0569151e-07 6.8797936e-08 5.2979638e-08 1.9529696e-07 -1317.4956 0 1278725 -1317.4956 -1317.4956 -1.8169275e-08 -2.2884632e-08 -4.3659354e-09 -2.7257257e-08 -1317.4956 0 Loop time of 1.9265 on 1 procs for 931 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 = -1317.49063005 -1317.49560509 -1317.49560509 Force two-norm initial, final = 3.30968 6.719e-11 Force max component initial, final = 3.11973 2.7667e-11 Final line search alpha, max atom move = 1 2.7667e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5538 | 1.5538 | 1.5538 | 0.0 | 80.65 Neigh | 0.12127 | 0.12127 | 0.12127 | 0.0 | 6.29 Comm | 0.064038 | 0.064038 | 0.064038 | 0.0 | 3.32 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.02 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.07 Other | | 0.1857 | | | 9.64 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: 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 = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278725 -1317.4109 -1317.4109 486.87701 -151.82249 175.3498 1437.1037 -1317.4109 0 1278800 -1317.4119 -1317.4119 -28.367349 64.538129 -150.90138 1.2612031 -1317.4119 0 1278900 -1317.4119 -1317.4119 -2.6823393 -9.2491801 -0.97060786 2.1727702 -1317.4119 0 1279000 -1317.4119 -1317.4119 0.91295175 5.2210445 -1.5181611 -0.96402817 -1317.4119 0 1279100 -1317.4119 -1317.4119 0.21196289 -0.21738145 0.45420166 0.39906846 -1317.4119 0 1279200 -1317.4119 -1317.4119 0.012201935 0.00023611621 0.0041326375 0.032237052 -1317.4119 0 1279207 -1317.4119 -1317.4119 -0.087788423 -0.013800401 -0.084485815 -0.16507905 -1317.4119 0 Loop time of 1.09987 on 1 procs for 482 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.41086485 -1317.4118755 -1317.4118755 Force two-norm initial, final = 1.5305 0.000190659 Force max component initial, final = 1.45889 0.000167582 Final line search alpha, max atom move = 1 0.000167582 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7815 | 0.7815 | 0.7815 | 0.0 | 71.05 Neigh | 0.16233 | 0.16233 | 0.16233 | 0.0 | 14.76 Comm | 0.038756 | 0.038756 | 0.038756 | 0.0 | 3.52 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.07 Other | | 0.1164 | | | 10.58 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: 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 = 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 : 1279207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279207 -1317.4352 -1317.4352 -159.94823 36.010071 -62.20325 -453.65152 -1317.4352 0 1279300 -1317.4353 -1317.4353 4.8637982 7.6035512 14.198655 -7.2108112 -1317.4353 0 1279400 -1317.4353 -1317.4353 -2.1283179 -0.16506284 -2.7778925 -3.4419985 -1317.4353 0 1279500 -1317.4353 -1317.4353 -0.22823953 0.91561724 -0.13805026 -1.4622856 -1317.4353 0 1279600 -1317.4353 -1317.4353 0.17284851 0.25872239 0.33794744 -0.078124294 -1317.4353 0 1279700 -1317.4353 -1317.4353 0.078666128 0.22377032 0.054882404 -0.042654338 -1317.4353 0 1279800 -1317.4353 -1317.4353 0.25865465 0.28388385 0.36564753 0.12643257 -1317.4353 0 1279900 -1317.4353 -1317.4353 0.055485137 0.0082226347 0.093247276 0.064985501 -1317.4353 0 1280000 -1317.4353 -1317.4353 0.0015709252 -0.0002992733 0.00053587254 0.0044761764 -1317.4353 0 1280035 -1317.4353 -1317.4353 -3.566904e-05 2.8565884e-05 -1.4098718e-05 -0.00012147429 -1317.4353 0 Loop time of 2.2255 on 1 procs for 828 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.43523742 -1317.43531733 -1317.43531733 Force two-norm initial, final = 0.478181 2.04344e-07 Force max component initial, final = 0.460557 1.23323e-07 Final line search alpha, max atom move = 1 1.23323e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7827 | 1.7827 | 1.7827 | 0.0 | 80.10 Neigh | 0.13586 | 0.13586 | 0.13586 | 0.0 | 6.10 Comm | 0.076333 | 0.076333 | 0.076333 | 0.0 | 3.43 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.05 Other | | 0.2292 | | | 10.30 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: 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 = 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 : 1280035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280035 -1317.564 -1317.564 -665.65017 317.93803 -258.21257 -2056.676 -1317.564 0 1280100 -1317.5661 -1317.5661 -101.39828 19.919645 -85.683164 -238.43133 -1317.5661 0 1280200 -1317.5662 -1317.5662 -5.2594862 4.2813912 -6.5727711 -13.487079 -1317.5662 0 1280300 -1317.5662 -1317.5662 -0.98818696 1.42782 -3.794015 -0.59836581 -1317.5662 0 1280400 -1317.5662 -1317.5662 0.015894189 -0.00021060057 0.17687925 -0.12898608 -1317.5662 0 1280500 -1317.5662 -1317.5662 0.00066150008 0.0030642207 0.00045781617 -0.0015375366 -1317.5662 0 1280600 -1317.5662 -1317.5662 5.2377135e-05 1.2284725e-05 6.2215468e-05 8.2631211e-05 -1317.5662 0 1280605 -1317.5662 -1317.5662 -5.9748479e-05 -5.6342989e-05 1.9577705e-06 -0.00012486022 -1317.5662 0 Loop time of 1.19494 on 1 procs for 570 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.563983 -1317.56623125 -1317.56623125 Force two-norm initial, final = 2.20831 2.22136e-07 Force max component initial, final = 2.08794 1.26759e-07 Final line search alpha, max atom move = 1 1.26759e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84155 | 0.84155 | 0.84155 | 0.0 | 70.43 Neigh | 0.17448 | 0.17448 | 0.17448 | 0.0 | 14.60 Comm | 0.059141 | 0.059141 | 0.059141 | 0.0 | 4.95 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.06 Other | | 0.119 | | | 9.95 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: 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 = 142 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 : 1280605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280605 -1317.7969 -1317.7969 -1184.2979 514.35618 -454.3625 -3612.8875 -1317.7969 0 1280700 -1317.8041 -1317.8041 -21.244374 -33.829352 -3.2401592 -26.663611 -1317.8041 0 1280800 -1317.8042 -1317.8042 -5.4140069 -24.330202 10.533135 -2.4449538 -1317.8042 0 1280900 -1317.8042 -1317.8042 -1.3986254 -3.1131419 -2.7481823 1.665448 -1317.8042 0 1281000 -1317.8042 -1317.8042 -0.071248082 0.77098984 -0.34194824 -0.64278584 -1317.8042 0 1281066 -1317.8042 -1317.8042 -0.17617181 -0.39926323 -0.24276803 0.11351583 -1317.8042 0 Loop time of 0.935481 on 1 procs for 461 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.79686966 -1317.80418186 -1317.80418186 Force two-norm initial, final = 3.87974 0.000497969 Force max component initial, final = 3.6675 0.000405229 Final line search alpha, max atom move = 1 0.000405229 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62561 | 0.62561 | 0.62561 | 0.0 | 66.88 Neigh | 0.18023 | 0.18023 | 0.18023 | 0.0 | 19.27 Comm | 0.036609 | 0.036609 | 0.036609 | 0.0 | 3.91 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.08 Other | | 0.09218 | | | 9.85 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: 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 = 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 : 1281066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281066 -1318.1329 -1318.1329 -1720.3139 649.56624 -669.10443 -5141.4034 -1318.1329 0 1281100 -1318.1468 -1318.1468 237.29356 389.34993 378.86768 -56.33693 -1318.1468 0 1281200 -1318.148 -1318.148 37.80088 155.17627 -55.999992 14.226363 -1318.148 0 1281300 -1318.148 -1318.148 -2.823075 -9.5988244 -5.6478926 6.7774919 -1318.148 0 1281400 -1318.148 -1318.148 0.6579368 1.598825 0.74258946 -0.36760402 -1318.148 0 1281499 -1318.148 -1318.148 0.26767754 0.33473186 0.14182222 0.32647855 -1318.148 0 Loop time of 1.12072 on 1 procs for 433 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.13292542 -1318.14801719 -1318.14801719 Force two-norm initial, final = 5.5136 0.000613707 Force max component initial, final = 5.21834 0.000339656 Final line search alpha, max atom move = 1 0.000339656 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72625 | 0.72625 | 0.72625 | 0.0 | 64.80 Neigh | 0.25577 | 0.25577 | 0.25577 | 0.0 | 22.82 Comm | 0.051929 | 0.051929 | 0.051929 | 0.0 | 4.63 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.05 Other | | 0.08615 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 188 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 : 1281499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281499 -1318.5703 -1318.5703 -2146.8845 855.97217 -821.56406 -6475.0615 -1318.5703 0 1281500 -1318.5714 -1318.5714 1035.8608 1747.1633 1153.4531 206.96612 -1318.5714 0 1281600 -1318.5946 -1318.5946 114.7044 156.96585 41.935303 145.21205 -1318.5946 0 1281700 -1318.595 -1318.595 9.7710266 0.59052569 -18.050356 46.77291 -1318.595 0 1281800 -1318.595 -1318.595 1.1084791 0.73946659 1.1670958 1.4188749 -1318.595 0 1281900 -1318.595 -1318.595 5.2988975 8.5369105 4.1604174 3.1993645 -1318.595 0 1282000 -1318.595 -1318.595 -0.16317844 -0.40689068 -0.26995727 0.18731263 -1318.595 0 1282100 -1318.595 -1318.595 0.58707944 0.94655945 0.75907366 0.055605212 -1318.595 0 1282200 -1318.595 -1318.595 -0.38003803 -0.046921136 -0.83232142 -0.26087154 -1318.595 0 1282300 -1318.595 -1318.595 0.037078576 0.051688767 0.021791342 0.037755617 -1318.595 0 1282363 -1318.595 -1318.595 -0.0003373381 0.0015677467 0.0015533833 -0.0041331444 -1318.595 0 Loop time of 1.95408 on 1 procs for 864 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 = -1318.57026431 -1318.5950005 -1318.5950005 Force two-norm initial, final = 6.95186 7.04331e-06 Force max component initial, final = 6.57051 4.19415e-06 Final line search alpha, max atom move = 1 4.19415e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4898 | 1.4898 | 1.4898 | 0.0 | 76.24 Neigh | 0.22708 | 0.22708 | 0.22708 | 0.0 | 11.62 Comm | 0.063277 | 0.063277 | 0.063277 | 0.0 | 3.24 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.02 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.06 Other | | 0.1724 | | | 8.82 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: 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 = 148 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 : 1282363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282363 -1319.1009 -1319.1009 -2544.4412 1062.8965 -1000.9218 -7695.2982 -1319.1009 0 1282400 -1319.1345 -1319.1345 -1119.4302 -643.48315 -1765.6396 -949.16791 -1319.1345 0 1282500 -1319.1364 -1319.1364 -39.779718 -25.76007 -113.9836 20.40452 -1319.1364 0 1282600 -1319.1364 -1319.1364 -13.3724 -55.057704 3.5183614 11.422144 -1319.1364 0 1282700 -1319.1364 -1319.1364 -1.5668757 0.14515406 -2.7994851 -2.0462959 -1319.1364 0 1282800 -1319.1364 -1319.1364 2.4876561 4.0165943 3.4300159 0.016358236 -1319.1364 0 1282900 -1319.1364 -1319.1364 0.055448689 0.039866462 -0.1113612 0.2378408 -1319.1364 0 1283000 -1319.1364 -1319.1364 -0.052269067 -0.023225381 -0.16866524 0.03508342 -1319.1364 0 1283100 -1319.1364 -1319.1364 -0.011168306 0.028312762 -0.044085146 -0.017732533 -1319.1364 0 1283200 -1319.1364 -1319.1364 -0.00035158235 -0.0021186884 0.00080718016 0.00025676116 -1319.1364 0 1283300 -1319.1364 -1319.1364 6.3320677e-08 7.333785e-07 2.9153507e-06 -3.4587672e-06 -1319.1364 0 1283400 -1319.1364 -1319.1364 2.3716308e-07 9.7382918e-08 2.6787983e-07 3.4622649e-07 -1319.1364 0 1283473 -1319.1364 -1319.1364 4.8646815e-09 2.281347e-08 1.7905977e-08 -2.6125402e-08 -1319.1364 0 Loop time of 3.26274 on 1 procs for 1110 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.1009092 -1319.13638566 -1319.13638566 Force two-norm initial, final = 8.27034 4.45289e-11 Force max component initial, final = 7.80661 2.65041e-11 Final line search alpha, max atom move = 1 2.65041e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3461 | 2.3461 | 2.3461 | 0.0 | 71.91 Neigh | 0.48332 | 0.48332 | 0.48332 | 0.0 | 14.81 Comm | 0.17144 | 0.17144 | 0.17144 | 0.0 | 5.25 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Modify | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.05 Other | | 0.2599 | | | 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: 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 = 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 : 1283473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283473 -1319.7078 -1319.7078 -2870.2033 1187.0827 -1217.3795 -8580.3132 -1319.7078 0 1283500 -1319.7486 -1319.7486 201.41554 248.60078 319.7012 35.944647 -1319.7486 0 1283600 -1319.7529 -1319.7529 164.50153 194.97768 64.926992 233.59993 -1319.7529 0 1283700 -1319.753 -1319.753 -15.823144 -28.649067 -6.9433128 -11.877052 -1319.753 0 1283800 -1319.753 -1319.753 -1.8589716 1.2291535 -5.4518929 -1.3541752 -1319.753 0 1283900 -1319.753 -1319.753 0.34884289 1.2295572 -0.29523037 0.11220185 -1319.753 0 1284000 -1319.753 -1319.753 0.10627943 0.029797202 0.23425904 0.054782033 -1319.753 0 1284100 -1319.753 -1319.753 0.23108559 0.17470452 0.2557528 0.26279945 -1319.753 0 1284200 -1319.753 -1319.753 -0.0004436368 -0.0010441635 -0.0013852436 0.0010984967 -1319.753 0 1284223 -1319.753 -1319.753 -0.0049302888 -0.0053166301 -0.0052201617 -0.0042540746 -1319.753 0 Loop time of 1.94403 on 1 procs for 750 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.70779046 -1319.75296624 -1319.75296624 Force two-norm initial, final = 9.23756 8.74117e-06 Force max component initial, final = 8.70162 5.38931e-06 Final line search alpha, max atom move = 1 5.38931e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3205 | 1.3205 | 1.3205 | 0.0 | 67.93 Neigh | 0.33534 | 0.33534 | 0.33534 | 0.0 | 17.25 Comm | 0.10488 | 0.10488 | 0.10488 | 0.0 | 5.39 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.06 Other | | 0.1819 | | | 9.36 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: 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 = 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 : 1284223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284223 -1320.3581 -1320.3581 -3046.1263 1242.6466 -1396.2839 -8984.7415 -1320.3581 0 1284300 -1320.4064 -1320.4064 -113.70161 52.881303 -418.37504 24.388911 -1320.4064 0 1284400 -1320.408 -1320.408 7.3291097 -7.9743809 21.660915 8.3007948 -1320.408 0 1284500 -1320.408 -1320.408 5.1215709 -1.7134437 8.810825 8.2673313 -1320.408 0 1284600 -1320.408 -1320.408 0.31823719 3.3145963 0.43828276 -2.7981675 -1320.408 0 1284700 -1320.408 -1320.408 0.1434929 0.32716095 -0.18140371 0.28472146 -1320.408 0 1284800 -1320.408 -1320.408 -0.013730843 0.038162352 -0.15072115 0.071366264 -1320.408 0 1284900 -1320.408 -1320.408 0.0071312234 -0.046353721 0.080013894 -0.012266502 -1320.408 0 1285000 -1320.408 -1320.408 -0.0026103419 -0.0065190891 -0.0017488104 0.00043687382 -1320.408 0 1285100 -1320.408 -1320.408 1.9438888e-07 -1.5136609e-06 1.3710486e-06 7.257789e-07 -1320.408 0 1285165 -1320.408 -1320.408 1.0723093e-08 2.4089311e-08 6.641882e-08 -5.8338853e-08 -1320.408 0 Loop time of 2.3173 on 1 procs for 942 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 = -1320.35807121 -1320.40799051 -1320.40799051 Force two-norm initial, final = 9.69083 2.01679e-10 Force max component initial, final = 9.10847 6.73136e-11 Final line search alpha, max atom move = 1 6.73136e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6315 | 1.6315 | 1.6315 | 0.0 | 70.41 Neigh | 0.40043 | 0.40043 | 0.40043 | 0.0 | 17.28 Comm | 0.085044 | 0.085044 | 0.085044 | 0.0 | 3.67 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.05 Other | | 0.199 | | | 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: 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 = 252 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 : 1285165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285165 -1320.9902 -1320.9902 -2865.998 1332.7227 -1458.6179 -8472.0987 -1320.9902 0 1285200 -1321.0322 -1321.0322 -717.92798 -1317.981 -1178.6693 342.86629 -1321.0322 0 1285300 -1321.0354 -1321.0354 17.472817 25.517234 13.203553 13.697664 -1321.0354 0 1285400 -1321.0355 -1321.0355 -2.8345365 6.5914532 -7.5375615 -7.5575011 -1321.0355 0 1285500 -1321.0355 -1321.0355 -3.7343592 -14.199621 6.9158594 -3.9193157 -1321.0355 0 1285600 -1321.0355 -1321.0355 -0.25645914 0.60280179 0.47856299 -1.8507422 -1321.0355 0 1285700 -1321.0355 -1321.0355 -0.13859459 -0.078124517 -0.21926931 -0.11838996 -1321.0355 0 1285800 -1321.0355 -1321.0355 0.017859962 0.0177745 0.0097263852 0.026079001 -1321.0355 0 1285900 -1321.0355 -1321.0355 0.0018365505 -0.0043143866 0.0068049176 0.0030191204 -1321.0355 0 1286000 -1321.0355 -1321.0355 7.0551967e-08 -2.1799845e-05 1.112659e-06 2.0898842e-05 -1321.0355 0 1286100 -1321.0355 -1321.0355 -1.3610053e-07 -2.2364074e-07 -5.0189941e-07 3.1723855e-07 -1321.0355 0 1286200 -1321.0355 -1321.0355 -1.0416235e-09 3.7960687e-08 -2.7847495e-08 -1.3238062e-08 -1321.0355 0 1286227 -1321.0355 -1321.0355 -7.5391927e-09 -8.4397027e-09 -1.3587879e-08 -5.8999644e-10 -1321.0355 0 Loop time of 1.95891 on 1 procs for 1062 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.99020313 -1321.03549439 -1321.03549439 Force two-norm initial, final = 9.19036 2.87546e-11 Force max component initial, final = 8.5856 1.37665e-11 Final line search alpha, max atom move = 1 1.37665e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4696 | 1.4696 | 1.4696 | 0.0 | 75.02 Neigh | 0.23296 | 0.23296 | 0.23296 | 0.0 | 11.89 Comm | 0.087064 | 0.087064 | 0.087064 | 0.0 | 4.44 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.02 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.07 Other | | 0.1676 | | | 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: 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 = 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 : 1286227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286227 -1321.5097 -1321.5097 -2356.9825 1291.1491 -1442.5289 -6919.5677 -1321.5097 0 1286300 -1321.5388 -1321.5388 -171.6346 -59.64891 -390.0715 -65.183387 -1321.5388 0 1286400 -1321.5393 -1321.5393 -10.961995 14.889866 -33.349679 -14.426172 -1321.5393 0 1286500 -1321.5393 -1321.5393 -2.5545283 -3.7615098 -3.7183384 -0.18373674 -1321.5393 0 1286600 -1321.5393 -1321.5393 -1.1059128 0.8211753 -5.1624599 1.0235462 -1321.5393 0 1286700 -1321.5393 -1321.5393 0.81060242 1.1456868 0.27369547 1.012425 -1321.5393 0 1286786 -1321.5393 -1321.5393 0.16685417 0.17808224 0.042318408 0.28016186 -1321.5393 0 Loop time of 1.19844 on 1 procs for 559 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 = -1321.50968384 -1321.5393403 -1321.5393403 Force two-norm initial, final = 7.57932 0.000471058 Force max component initial, final = 7.0099 0.000283838 Final line search alpha, max atom move = 1 0.000283838 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76831 | 0.76831 | 0.76831 | 0.0 | 64.11 Neigh | 0.2257 | 0.2257 | 0.2257 | 0.0 | 18.83 Comm | 0.084315 | 0.084315 | 0.084315 | 0.0 | 7.04 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.06 Other | | 0.1193 | | | 9.95 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: 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 = 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 : 1286786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286786 -1321.7958 -1321.7958 -1245.6869 1239.9733 -1284.8767 -3692.1574 -1321.7958 0 1286800 -1321.8029 -1321.8029 -892.06539 -478.72338 -1927.4799 -269.99287 -1321.8029 0 1286900 -1321.8044 -1321.8044 16.394869 -29.430996 29.375345 49.240258 -1321.8044 0 1287000 -1321.8044 -1321.8044 -17.882822 -9.7377814 -29.979255 -13.931429 -1321.8044 0 1287100 -1321.8044 -1321.8044 -7.6181358 -10.458285 -3.7208894 -8.6752332 -1321.8044 0 1287200 -1321.8044 -1321.8044 -0.19324161 -0.22168581 -0.15917814 -0.19886088 -1321.8044 0 1287300 -1321.8044 -1321.8044 -0.020300512 -0.016398851 -0.00076993348 -0.043732753 -1321.8044 0 1287400 -1321.8044 -1321.8044 2.8738262e-05 0.0001024917 -4.1326462e-05 2.5049549e-05 -1321.8044 0 1287500 -1321.8044 -1321.8044 -1.2808459e-05 -4.130203e-05 1.1426453e-05 -8.5497993e-06 -1321.8044 0 1287600 -1321.8044 -1321.8044 -3.3649986e-07 -3.5311858e-07 -3.9257198e-07 -2.6380901e-07 -1321.8044 0 1287658 -1321.8044 -1321.8044 2.5268661e-08 4.2764175e-08 1.4112372e-08 1.8929437e-08 -1321.8044 0 Loop time of 1.73415 on 1 procs for 872 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.79584021 -1321.80441241 -1321.80441241 Force two-norm initial, final = 4.30998 5.63728e-11 Force max component initial, final = 3.73936 4.32991e-11 Final line search alpha, max atom move = 1 4.32991e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3604 | 1.3604 | 1.3604 | 0.0 | 78.45 Neigh | 0.17161 | 0.17161 | 0.17161 | 0.0 | 9.90 Comm | 0.055916 | 0.055916 | 0.055916 | 0.0 | 3.22 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 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: 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 = 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 : 1287658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287658 -1321.7413 -1321.7413 306.415 1087.5397 -978.66365 810.36893 -1321.7413 0 1287700 -1321.7417 -1321.7417 3.8897324 6.8133936 -9.0311175 13.886921 -1321.7417 0 1287800 -1321.7417 -1321.7417 -2.8598302 -8.579107 4.3126696 -4.3130531 -1321.7417 0 1287900 -1321.7417 -1321.7417 -1.1978289 -1.7295324 -0.88001577 -0.98393842 -1321.7417 0 1288000 -1321.7417 -1321.7417 -0.011593505 0.14529809 -0.10073813 -0.079340476 -1321.7417 0 1288100 -1321.7417 -1321.7417 -0.00037720867 -0.026078888 0.0015646292 0.023382633 -1321.7417 0 1288166 -1321.7417 -1321.7417 0.0045510218 0.0097327642 0.0040740327 -0.00015373152 -1321.7417 0 Loop time of 0.985426 on 1 procs for 508 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.74128206 -1321.74173576 -1321.74173576 Force two-norm initial, final = 1.71236 1.187e-05 Force max component initial, final = 1.1013 9.85552e-06 Final line search alpha, max atom move = 1 9.85552e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74782 | 0.74782 | 0.74782 | 0.0 | 75.89 Neigh | 0.086093 | 0.086093 | 0.086093 | 0.0 | 8.74 Comm | 0.032588 | 0.032588 | 0.032588 | 0.0 | 3.31 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.07 Other | | 0.1181 | | | 11.99 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 = 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 : 1288166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288166 -1321.3217 -1321.3217 2039.1678 743.02633 -448.33905 5822.816 -1321.3217 0 1288200 -1321.3394 -1321.3394 61.96882 47.104909 70.147295 68.654256 -1321.3394 0 1288300 -1321.3408 -1321.3408 2.6369819 2.5158284 16.490099 -11.094982 -1321.3408 0 1288400 -1321.3408 -1321.3408 -5.3542425 3.3590611 -6.817103 -12.604686 -1321.3408 0 1288500 -1321.3408 -1321.3408 13.059187 13.650309 -1.1064887 26.633741 -1321.3408 0 1288600 -1321.3408 -1321.3408 2.5392057 -8.4674812 9.0425502 7.0425479 -1321.3408 0 1288700 -1321.3408 -1321.3408 0.10302807 0.36312966 -0.20651164 0.1524662 -1321.3408 0 1288800 -1321.3408 -1321.3408 0.0056354375 0.00065494752 0.022996313 -0.0067449476 -1321.3408 0 1288900 -1321.3408 -1321.3408 0.00035730663 -0.0032279812 -0.0057258648 0.010025766 -1321.3408 0 1289000 -1321.3408 -1321.3408 2.0523291e-05 1.1348809e-07 2.4197236e-05 3.7259148e-05 -1321.3408 0 1289018 -1321.3408 -1321.3408 -5.0632414e-06 -4.6010179e-06 -6.5358271e-06 -4.0528792e-06 -1321.3408 0 Loop time of 1.91401 on 1 procs for 852 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.32172238 -1321.340838 -1321.340838 Force two-norm initial, final = 6.2351 9.35484e-09 Force max component initial, final = 5.89665 6.62022e-09 Final line search alpha, max atom move = 1 6.62022e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4406 | 1.4406 | 1.4406 | 0.0 | 75.27 Neigh | 0.22806 | 0.22806 | 0.22806 | 0.0 | 11.92 Comm | 0.057195 | 0.057195 | 0.057195 | 0.0 | 2.99 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.06 Other | | 0.1868 | | | 9.76 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: 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 = 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 : 1289018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289018 -1320.6231 -1320.6231 3528.0461 385.87517 33.771273 10164.492 -1320.6231 0 1289100 -1320.6775 -1320.6775 -368.49764 -6.0780177 -295.39462 -804.0203 -1320.6775 0 1289200 -1320.678 -1320.678 -2.0084179 -12.409702 2.8554989 3.5289494 -1320.678 0 1289300 -1320.678 -1320.678 6.6845877 9.164852 5.008436 5.880475 -1320.678 0 1289400 -1320.678 -1320.678 -0.4396231 -0.11163935 -0.7319335 -0.47529646 -1320.678 0 1289500 -1320.678 -1320.678 -0.0088804524 -0.6532959 0.18017073 0.44648382 -1320.678 0 1289600 -1320.678 -1320.678 -0.0012595673 -0.0013443343 -0.0014958246 -0.00093854295 -1320.678 0 1289700 -1320.678 -1320.678 -3.1553355e-05 -3.7864915e-05 -3.7773522e-05 -1.9021627e-05 -1320.678 0 1289755 -1320.678 -1320.678 -4.7770188e-06 -4.8154116e-05 2.0187168e-05 1.3635891e-05 -1320.678 0 Loop time of 2.0747 on 1 procs for 737 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.62312762 -1320.67797546 -1320.67797546 Force two-norm initial, final = 10.7758 5.50371e-08 Force max component initial, final = 10.2955 4.8797e-08 Final line search alpha, max atom move = 1 4.8797e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4478 | 1.4478 | 1.4478 | 0.0 | 69.79 Neigh | 0.3418 | 0.3418 | 0.3418 | 0.0 | 16.47 Comm | 0.06617 | 0.06617 | 0.06617 | 0.0 | 3.19 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.05 Other | | 0.2178 | | | 10.50 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: 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 = 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 : 1289755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289755 -1319.7874 -1319.7874 4314.0357 -207.10436 334.12311 12815.088 -1319.7874 0 1289800 -1319.8681 -1319.8681 -349.18697 -234.81861 -809.88603 -2.8562575 -1319.8681 0 1289900 -1319.8712 -1319.8712 -93.577731 -94.607348 25.601179 -211.72702 -1319.8712 0 1290000 -1319.8713 -1319.8713 -3.4712983 1.0211274 -8.4650941 -2.9699282 -1319.8713 0 1290100 -1319.8713 -1319.8713 7.2770211 9.7717739 15.848191 -3.7889016 -1319.8713 0 1290200 -1319.8713 -1319.8713 -1.8339513 -4.2894959 0.1198367 -1.3321948 -1319.8713 0 1290300 -1319.8713 -1319.8713 0.0098701941 -0.0041098144 -0.0033677096 0.037088106 -1319.8713 0 1290400 -1319.8713 -1319.8713 0.0048855327 0.0045357431 -0.0027042946 0.01282515 -1319.8713 0 1290500 -1319.8713 -1319.8713 6.3582564e-05 0.00076305804 0.00093461172 -0.0015069221 -1319.8713 0 1290569 -1319.8713 -1319.8713 -9.8466721e-08 6.0318322e-07 -6.7441943e-07 -2.2416396e-07 -1319.8713 0 Loop time of 1.78975 on 1 procs for 814 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 = -1319.78743981 -1319.87134376 -1319.87134376 Force two-norm initial, final = 13.5809 1.25348e-09 Force max component initial, final = 12.985 6.83625e-10 Final line search alpha, max atom move = 1 6.83625e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3149 | 1.3149 | 1.3149 | 0.0 | 73.47 Neigh | 0.25773 | 0.25773 | 0.25773 | 0.0 | 14.40 Comm | 0.075183 | 0.075183 | 0.075183 | 0.0 | 4.20 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.06 Other | | 0.1407 | | | 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: 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 = 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 : 1290569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290569 -1318.9305 -1318.9305 4689.9775 -421.95009 517.26447 13974.618 -1318.9305 0 1290600 -1319.0194 -1319.0194 -566.28406 -1556.9587 487.24854 -629.14199 -1319.0194 0 1290700 -1319.0263 -1319.0263 -86.370674 41.183146 -149.0776 -151.21757 -1319.0263 0 1290800 -1319.0263 -1319.0263 21.461471 36.20754 35.394377 -7.2175056 -1319.0263 0 1290900 -1319.0263 -1319.0263 2.6795434 2.844783 3.0979206 2.0959265 -1319.0263 0 1291000 -1319.0263 -1319.0263 0.072756187 -0.34479611 0.16794881 0.39511586 -1319.0263 0 1291100 -1319.0263 -1319.0263 0.04924751 -0.031944647 0.57790091 -0.39821374 -1319.0263 0 1291200 -1319.0263 -1319.0263 -0.0098681745 0.15377721 -0.040617107 -0.14276463 -1319.0263 0 1291300 -1319.0263 -1319.0263 -0.029051897 0.028080795 -0.068131913 -0.047104573 -1319.0263 0 1291400 -1319.0263 -1319.0263 -0.0019798686 -0.0022107363 -0.001732611 -0.0019962584 -1319.0263 0 1291500 -1319.0263 -1319.0263 -2.1209246e-05 0.00024139377 -0.00011169241 -0.0001933291 -1319.0263 0 1291565 -1319.0263 -1319.0263 2.6239207e-05 2.6705106e-05 1.8771344e-05 3.3241173e-05 -1319.0263 0 Loop time of 2.32402 on 1 procs for 996 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 = -1318.93049466 -1319.02633663 -1319.02633663 Force two-norm initial, final = 14.8009 5.29343e-08 Force max component initial, final = 14.1661 3.36945e-08 Final line search alpha, max atom move = 1 3.36945e-08 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6801 | 1.6801 | 1.6801 | 0.0 | 72.29 Neigh | 0.31702 | 0.31702 | 0.31702 | 0.0 | 13.64 Comm | 0.1044 | 0.1044 | 0.1044 | 0.0 | 4.49 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0013485 | 0.0013485 | 0.0013485 | 0.0 | 0.06 Other | | 0.2209 | | | 9.51 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: 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 = 197 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 : 1291565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291565 -1318.1241 -1318.1241 4517.1113 -710.37477 574.35557 13687.353 -1318.1241 0 1291600 -1318.21 -1318.21 -85.717071 -24.055163 223.66385 -456.7599 -1318.21 0 1291700 -1318.2146 -1318.2146 -25.842308 -155.05321 31.881326 45.644959 -1318.2146 0 1291800 -1318.2148 -1318.2148 1.9252234 2.3962511 1.6373296 1.7420896 -1318.2148 0 1291900 -1318.2149 -1318.2149 -0.17707276 0.76951245 -0.78674709 -0.51398364 -1318.2149 0 1292000 -1318.2149 -1318.2149 0.81483881 1.2187153 0.44981861 0.77598254 -1318.2149 0 1292085 -1318.2149 -1318.2149 -0.15581938 -0.12563489 -0.35130735 0.0094840809 -1318.2149 0 Loop time of 1.93436 on 1 procs for 520 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.12405781 -1318.214851 -1318.214851 Force two-norm initial, final = 14.5051 0.000384774 Force max component initial, final = 13.8817 0.000356449 Final line search alpha, max atom move = 1 0.000356449 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1991 | 1.1991 | 1.1991 | 0.0 | 61.99 Neigh | 0.42856 | 0.42856 | 0.42856 | 0.0 | 22.15 Comm | 0.10717 | 0.10717 | 0.10717 | 0.0 | 5.54 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.04 Other | | 0.1987 | | | 10.27 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: 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 = 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 : 1292085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292085 -1318.5387 -1318.5387 -1659.2485 -361.54328 397.29592 -5013.4981 -1318.5387 0 1292100 -1318.5506 -1318.5506 -1552.0576 -2662.2451 -2031.7347 37.806912 -1318.5506 0 1292200 -1318.5531 -1318.5531 -26.248128 -21.478439 -24.017895 -33.248051 -1318.5531 0 1292300 -1318.5532 -1318.5532 -7.434806 -10.446257 -5.6107964 -6.2473649 -1318.5532 0 1292400 -1318.5532 -1318.5532 5.0777569 4.1904238 7.8843707 3.1584761 -1318.5532 0 1292500 -1318.5532 -1318.5532 0.52221687 1.081538 -0.70444628 1.1895588 -1318.5532 0 1292600 -1318.5532 -1318.5532 0.67688744 0.61519081 1.1897813 0.22569025 -1318.5532 0 1292700 -1318.5532 -1318.5532 -1.5134225 -1.5614655 -2.2570884 -0.72171365 -1318.5532 0 1292800 -1318.5532 -1318.5532 -0.011828563 -0.016704932 -0.012773795 -0.0060069599 -1318.5532 0 1292807 -1318.5532 -1318.5532 0.014894739 0.023214667 0.010468268 0.011001281 -1318.5532 0 Loop time of 1.79798 on 1 procs for 722 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.53867647 -1318.55321952 -1318.55321952 Force two-norm initial, final = 5.32747 5.51536e-05 Force max component initial, final = 5.08719 2.35512e-05 Final line search alpha, max atom move = 1 2.35512e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.272 | 1.272 | 1.272 | 0.0 | 70.75 Neigh | 0.30566 | 0.30566 | 0.30566 | 0.0 | 17.00 Comm | 0.078221 | 0.078221 | 0.078221 | 0.0 | 4.35 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.05 Other | | 0.1409 | | | 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: 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 = 172 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 : 1292807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292807 -1317.7493 -1317.7493 4106.1948 -891.40755 703.47925 12506.513 -1317.7493 0 1292900 -1317.8238 -1317.8238 -46.822261 -90.556612 -2.9370179 -46.973153 -1317.8238 0 1293000 -1317.8241 -1317.8241 10.027048 3.8269313 23.957715 2.2964982 -1317.8241 0 1293100 -1317.8241 -1317.8241 3.6026726 0.65235906 0.64901197 9.5066468 -1317.8241 0 1293200 -1317.8241 -1317.8241 -2.9679017 -2.8587003 -5.4683197 -0.57668509 -1317.8241 0 1293300 -1317.8241 -1317.8241 0.1172701 0.11684601 0.1076347 0.12732959 -1317.8241 0 1293400 -1317.8241 -1317.8241 -0.20101959 -0.23070432 0.22219397 -0.59454843 -1317.8241 0 1293500 -1317.8241 -1317.8241 -0.054300404 -0.046605418 -0.1161878 -0.00010799582 -1317.8241 0 1293600 -1317.8241 -1317.8241 -0.0090014286 -0.011182269 -0.0067088909 -0.0091131263 -1317.8241 0 1293700 -1317.8241 -1317.8241 0.005651537 -0.00083028643 0.0099350936 0.0078498038 -1317.8241 0 1293800 -1317.8241 -1317.8241 -0.00022989967 -0.00031646294 -0.00013473826 -0.00023849781 -1317.8241 0 1293839 -1317.8241 -1317.8241 -4.9837183e-05 -7.5960506e-05 -5.343296e-05 -2.0118082e-05 -1317.8241 0 Loop time of 2.0989 on 1 procs for 1032 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.74933179 -1317.82409605 -1317.82409605 Force two-norm initial, final = 13.2616 1.03677e-07 Force max component initial, final = 12.6877 7.71028e-08 Final line search alpha, max atom move = 1 7.71028e-08 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6136 | 1.6136 | 1.6136 | 0.0 | 76.88 Neigh | 0.21242 | 0.21242 | 0.21242 | 0.0 | 10.12 Comm | 0.10726 | 0.10726 | 0.10726 | 0.0 | 5.11 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.06 Other | | 0.164 | | | 7.81 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: 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 = 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 : 1293839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293839 -1317.127 -1317.127 3560.5475 -919.88768 657.50055 10944.03 -1317.127 0 1293900 -1317.1841 -1317.1841 20.522423 78.45643 18.494172 -35.383331 -1317.1841 0 1294000 -1317.1855 -1317.1855 3.9411507 -8.0258809 -27.004715 46.854048 -1317.1855 0 1294100 -1317.1855 -1317.1855 -15.96147 -0.39681136 -26.600399 -20.8872 -1317.1855 0 1294200 -1317.1855 -1317.1855 -2.9587227 -1.0595524 -2.9018486 -4.914767 -1317.1855 0 1294300 -1317.1855 -1317.1855 1.2815965 0.45976109 1.1617076 2.2233206 -1317.1855 0 1294323 -1317.1855 -1317.1855 0.0050942421 0.19188813 -0.031431173 -0.14517423 -1317.1855 0 Loop time of 1.00883 on 1 procs for 484 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.12699804 -1317.18550008 -1317.18550008 Force two-norm initial, final = 11.6241 0.000479839 Force max component initial, final = 11.1076 0.00019485 Final line search alpha, max atom move = 1 0.00019485 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62098 | 0.62098 | 0.62098 | 0.0 | 61.55 Neigh | 0.26387 | 0.26387 | 0.26387 | 0.0 | 26.16 Comm | 0.044005 | 0.044005 | 0.044005 | 0.0 | 4.36 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.06 Other | | 0.07919 | | | 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 247 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 : 1294323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294323 -1316.6065 -1316.6065 3025.4349 -865.94281 545.61035 9396.6371 -1316.6065 0 1294400 -1316.6481 -1316.6481 313.67351 430.99046 242.77975 267.25033 -1316.6481 0 1294500 -1316.649 -1316.649 -68.207159 -63.72397 -79.260089 -61.637418 -1316.649 0 1294600 -1316.649 -1316.649 0.78239213 -1.1688167 1.2305318 2.2854612 -1316.649 0 1294700 -1316.649 -1316.649 -3.9196232 -5.1993172 -0.47306505 -6.0864872 -1316.649 0 1294800 -1316.649 -1316.649 0.043187679 -0.1215038 0.020229492 0.23083735 -1316.649 0 1294900 -1316.649 -1316.649 -0.0061306409 -0.33437805 0.13507888 0.18090725 -1316.649 0 1295000 -1316.649 -1316.649 0.032255109 0.061497783 0.052294523 -0.01702698 -1316.649 0 1295071 -1316.649 -1316.649 0.012119234 0.009323046 0.0022936837 0.024740973 -1316.649 0 Loop time of 1.60314 on 1 procs for 748 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.6065141 -1316.64904244 -1316.64904244 Force two-norm initial, final = 9.97333 2.90705e-05 Force max component initial, final = 9.54105 2.51209e-05 Final line search alpha, max atom move = 1 2.51209e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0872 | 1.0872 | 1.0872 | 0.0 | 67.82 Neigh | 0.30033 | 0.30033 | 0.30033 | 0.0 | 18.73 Comm | 0.070588 | 0.070588 | 0.070588 | 0.0 | 4.40 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.07 Other | | 0.1436 | | | 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: 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 = 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 : 1295071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295071 -1316.1887 -1316.1887 2404.4005 -735.69531 427.22792 7521.6689 -1316.1887 0 1295100 -1316.2143 -1316.2143 273.76541 -91.355972 929.18638 -16.534191 -1316.2143 0 1295200 -1316.2166 -1316.2166 -19.507322 -32.008023 -9.4963862 -17.017558 -1316.2166 0 1295300 -1316.2166 -1316.2166 -10.048314 -8.3856163 -17.239774 -4.5195525 -1316.2166 0 1295400 -1316.2166 -1316.2166 -0.44492875 0.020254737 0.031631834 -1.3866728 -1316.2166 0 1295500 -1316.2166 -1316.2166 0.20931866 0.99050828 -0.71611889 0.35356661 -1316.2166 0 1295600 -1316.2166 -1316.2166 -0.25057514 -0.47388962 -0.10422193 -0.17361389 -1316.2166 0 1295700 -1316.2166 -1316.2166 -0.17961942 -0.22600057 -0.37987797 0.067020281 -1316.2166 0 1295744 -1316.2166 -1316.2166 -0.032175316 -0.11026657 0.10563104 -0.091890415 -1316.2166 0 Loop time of 1.57966 on 1 procs for 673 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.18870392 -1316.21660794 -1316.21660794 Force two-norm initial, final = 7.98946 0.000185093 Force max component initial, final = 7.64001 0.000112038 Final line search alpha, max atom move = 1 0.000112038 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2207 | 1.2207 | 1.2207 | 0.0 | 77.27 Neigh | 0.15818 | 0.15818 | 0.15818 | 0.0 | 10.01 Comm | 0.060198 | 0.060198 | 0.060198 | 0.0 | 3.81 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.05 Other | | 0.1395 | | | 8.83 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: 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 = 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 : 1295744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295744 -1315.8716 -1315.8716 1817.8602 -575.62133 313.65494 5715.5468 -1315.8716 0 1295800 -1315.8875 -1315.8875 -613.19185 -1239.1525 -218.51788 -381.9052 -1315.8875 0 1295900 -1315.8879 -1315.8879 -0.020039646 4.9375601 -5.958357 0.96067797 -1315.8879 0 1296000 -1315.8879 -1315.8879 -18.29236 -4.7220446 -21.956921 -28.198115 -1315.8879 0 1296100 -1315.8879 -1315.8879 0.35693207 1.4781556 -2.9595464 2.552187 -1315.8879 0 1296200 -1315.8879 -1315.8879 0.055284395 0.097708781 0.11643753 -0.048293122 -1315.8879 0 1296300 -1315.8879 -1315.8879 0.0053449144 -0.017580298 -0.0094177125 0.043032754 -1315.8879 0 1296400 -1315.8879 -1315.8879 0.00090473975 0.0026199966 -0.00038166894 0.0004758916 -1315.8879 0 1296445 -1315.8879 -1315.8879 0.0015577029 0.0006956039 0.0040156292 -3.8124504e-05 -1315.8879 0 Loop time of 1.32122 on 1 procs for 701 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.87160106 -1315.88790883 -1315.88790883 Force two-norm initial, final = 6.07049 4.17289e-06 Force max component initial, final = 5.80719 4.08087e-06 Final line search alpha, max atom move = 1 4.08087e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0016 | 1.0016 | 1.0016 | 0.0 | 75.81 Neigh | 0.14472 | 0.14472 | 0.14472 | 0.0 | 10.95 Comm | 0.062914 | 0.062914 | 0.062914 | 0.0 | 4.76 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.07 Other | | 0.1108 | | | 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: 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 = 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 : 1296445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296445 -1315.6535 -1315.6535 1213.2402 -485.2716 213.01428 3911.978 -1315.6535 0 1296500 -1315.661 -1315.661 -80.51786 -84.594158 62.223332 -219.18275 -1315.661 0 1296600 -1315.6612 -1315.6612 -1.7926684 -13.225965 7.7714853 0.076473976 -1315.6612 0 1296700 -1315.6612 -1315.6612 4.4660516 1.2607309 11.142685 0.99473878 -1315.6612 0 1296800 -1315.6612 -1315.6612 -1.3233042 -0.17891428 -6.5223164 2.731318 -1315.6612 0 1296900 -1315.6612 -1315.6612 -0.030865398 -0.34709505 -0.73808339 0.99258224 -1315.6612 0 1296969 -1315.6612 -1315.6612 0.16669667 0.19222704 0.08931976 0.21854323 -1315.6612 0 Loop time of 1.04829 on 1 procs for 524 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.65346364 -1315.66123978 -1315.66123978 Force two-norm initial, final = 4.16486 0.000309934 Force max component initial, final = 3.97561 0.000222098 Final line search alpha, max atom move = 1 0.000222098 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74103 | 0.74103 | 0.74103 | 0.0 | 70.69 Neigh | 0.1796 | 0.1796 | 0.1796 | 0.0 | 17.13 Comm | 0.04051 | 0.04051 | 0.04051 | 0.0 | 3.86 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.07 Other | | 0.0863 | | | 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: 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 = 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 : 1296969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296969 -1315.5322 -1315.5322 742.29394 -159.94551 144.93293 2241.8944 -1315.5322 0 1297000 -1315.5345 -1315.5345 -78.92335 -122.41893 -5.8071351 -108.54398 -1315.5345 0 1297100 -1315.5347 -1315.5347 -7.6953214 -10.928129 -7.4108102 -4.7470246 -1315.5347 0 1297200 -1315.5347 -1315.5347 -2.3023904 3.8537905 -5.4044007 -5.3565609 -1315.5347 0 1297300 -1315.5347 -1315.5347 -0.32794178 0.36130564 -2.6190368 1.2739058 -1315.5347 0 1297400 -1315.5347 -1315.5347 0.4025081 0.15896331 0.5337189 0.51484209 -1315.5347 0 1297409 -1315.5347 -1315.5347 -0.13200221 0.44444924 -0.041403329 -0.79905255 -1315.5347 0 Loop time of 1.03461 on 1 procs for 440 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.53223595 -1315.53474004 -1315.53474004 Force two-norm initial, final = 2.37233 0.00109562 Force max component initial, final = 2.27872 0.000812182 Final line search alpha, max atom move = 1 0.000812182 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71844 | 0.71844 | 0.71844 | 0.0 | 69.44 Neigh | 0.16761 | 0.16761 | 0.16761 | 0.0 | 16.20 Comm | 0.033265 | 0.033265 | 0.033265 | 0.0 | 3.22 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.06 Other | | 0.1145 | | | 11.07 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: 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 = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297409 -1315.5068 -1315.5068 129.80354 -60.948309 18.196698 432.16225 -1315.5068 0 1297500 -1315.5069 -1315.5069 3.7395625 4.1387548 6.9104416 0.16949108 -1315.5069 0 1297600 -1315.5069 -1315.5069 0.33752584 -0.33794911 0.46644892 0.88407772 -1315.5069 0 1297700 -1315.5069 -1315.5069 0.51924783 0.94598169 0.3801335 0.2316283 -1315.5069 0 1297800 -1315.5069 -1315.5069 0.0045922382 0.0074303335 0.037099856 -0.030753475 -1315.5069 0 1297900 -1315.5069 -1315.5069 0.0058449767 0.0075752207 0.0044877882 0.0054719213 -1315.5069 0 1297967 -1315.5069 -1315.5069 0.00054611069 0.00037041458 0.00053220047 0.00073571703 -1315.5069 0 Loop time of 1.2329 on 1 procs for 558 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 = -1315.50680882 -1315.50692158 -1315.50692158 Force two-norm initial, final = 0.464095 1.54887e-06 Force max component initial, final = 0.439304 7.47875e-07 Final line search alpha, max atom move = 1 7.47875e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98477 | 0.98477 | 0.98477 | 0.0 | 79.87 Neigh | 0.058095 | 0.058095 | 0.058095 | 0.0 | 4.71 Comm | 0.05021 | 0.05021 | 0.05021 | 0.0 | 4.07 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.06 Other | | 0.139 | | | 11.27 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: 59493 ave 59493 max 59493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59493 Ave neighs/atom = 512.871 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297967 -1315.5774 -1315.5774 -342.24994 169.37627 -43.003865 -1153.1222 -1315.5774 0 1298000 -1315.5781 -1315.5781 -52.978205 43.887067 -144.72846 -58.093222 -1315.5781 0 1298100 -1315.5781 -1315.5781 4.8764485 5.9668742 15.23244 -6.5699688 -1315.5781 0 1298200 -1315.5781 -1315.5781 -3.0729068 -5.2754238 -2.4293968 -1.5138998 -1315.5781 0 1298300 -1315.5781 -1315.5781 -0.35206439 -1.1812708 -0.20492284 0.33000053 -1315.5781 0 1298400 -1315.5781 -1315.5781 0.23874141 0.60642936 0.94501328 -0.83521841 -1315.5781 0 1298500 -1315.5781 -1315.5781 0.0062445147 -0.038568156 0.0034823982 0.053819302 -1315.5781 0 1298600 -1315.5781 -1315.5781 1.1302522e-05 -0.00015452297 6.5592347e-05 0.00012283819 -1315.5781 0 1298700 -1315.5781 -1315.5781 5.847192e-08 -5.6818498e-07 4.501181e-07 2.9348263e-07 -1315.5781 0 1298800 -1315.5781 -1315.5781 -3.9205573e-08 -1.6461589e-08 -4.808588e-08 -5.3069252e-08 -1315.5781 0 1298886 -1315.5781 -1315.5781 6.1559329e-09 2.9407039e-08 2.4696408e-08 -3.5635648e-08 -1315.5781 0 Loop time of 1.61263 on 1 procs for 919 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.57737502 -1315.57809716 -1315.57809716 Force two-norm initial, final = 1.2311 5.58791e-11 Force max component initial, final = 1.1722 3.62253e-11 Final line search alpha, max atom move = 1 3.62253e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3016 | 1.3016 | 1.3016 | 0.0 | 80.72 Neigh | 0.083366 | 0.083366 | 0.083366 | 0.0 | 5.17 Comm | 0.070653 | 0.070653 | 0.070653 | 0.0 | 4.38 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.07 Other | | 0.1556 | | | 9.65 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: 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 = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298886 -1315.744 -1315.744 -874.47908 320.47622 -154.06923 -2789.8442 -1315.744 0 1298900 -1315.7474 -1315.7474 101.91643 341.91847 143.63809 -179.80726 -1315.7474 0 1299000 -1315.7481 -1315.7481 2.9284285 -4.6254859 34.007164 -20.596392 -1315.7481 0 1299100 -1315.7482 -1315.7482 1.2475672 7.1727825 -5.7456795 2.3155986 -1315.7482 0 1299200 -1315.7482 -1315.7482 0.43009397 0.16526168 0.81038193 0.3146383 -1315.7482 0 1299300 -1315.7482 -1315.7482 -0.30762762 -0.20108397 -0.92044392 0.19864503 -1315.7482 0 1299400 -1315.7482 -1315.7482 -0.0022085326 -0.15163317 -0.13659468 0.28160226 -1315.7482 0 1299500 -1315.7482 -1315.7482 -0.0097373447 -0.017711303 -0.018654113 0.0071533815 -1315.7482 0 1299600 -1315.7482 -1315.7482 0.0018611845 0.0022982537 0.0013024206 0.0019828791 -1315.7482 0 1299700 -1315.7482 -1315.7482 -1.7673728e-05 2.2537327e-05 -4.6602892e-05 -2.895562e-05 -1315.7482 0 1299800 -1315.7482 -1315.7482 -1.2818687e-06 -1.1215975e-06 -1.286123e-06 -1.4378858e-06 -1315.7482 0 1299861 -1315.7482 -1315.7482 -3.4954481e-08 -1.1077452e-07 -6.6917259e-08 7.2828335e-08 -1315.7482 0 Loop time of 1.83053 on 1 procs for 975 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.74396886 -1315.74818893 -1315.74818893 Force two-norm initial, final = 2.966 2.05052e-10 Force max component initial, final = 2.83586 1.12587e-10 Final line search alpha, max atom move = 1 1.12587e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3575 | 1.3575 | 1.3575 | 0.0 | 74.16 Neigh | 0.22562 | 0.22562 | 0.22562 | 0.0 | 12.33 Comm | 0.094519 | 0.094519 | 0.094519 | 0.0 | 5.16 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.06 Other | | 0.1515 | | | 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: 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 = 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 : 1299861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299861 -1316.0081 -1316.0081 -1375.1852 460.51764 -228.87274 -4357.2005 -1316.0081 0 1299900 -1316.0181 -1316.0181 -50.317935 179.80812 -136.71254 -194.04938 -1316.0181 0 1300000 -1316.0186 -1316.0186 -44.37663 -31.9579 -117.62297 16.45098 -1316.0186 0 1300100 -1316.0186 -1316.0186 2.4288764 6.7806102 5.2989045 -4.7928855 -1316.0186 0 1300200 -1316.0186 -1316.0186 0.91514822 8.3874351 -3.4776559 -2.1643345 -1316.0186 0 1300300 -1316.0186 -1316.0186 -0.74393275 -0.64625864 -0.16330233 -1.4222373 -1316.0186 0 1300400 -1316.0186 -1316.0186 0.34371502 0.32534411 0.24812479 0.45767617 -1316.0186 0 1300500 -1316.0186 -1316.0186 0.043646574 0.078371219 0.060936622 -0.008368119 -1316.0186 0 1300550 -1316.0186 -1316.0186 0.0058767045 0.0067081549 0.019142643 -0.0082206844 -1316.0186 0 Loop time of 1.80314 on 1 procs for 689 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 = -1316.00810264 -1316.01861108 -1316.01861108 Force two-norm initial, final = 4.62805 2.96567e-05 Force max component initial, final = 4.42854 1.94527e-05 Final line search alpha, max atom move = 1 1.94527e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.279 | 1.279 | 1.279 | 0.0 | 70.93 Neigh | 0.25222 | 0.25222 | 0.25222 | 0.0 | 13.99 Comm | 0.092688 | 0.092688 | 0.092688 | 0.0 | 5.14 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.05 Other | | 0.178 | | | 9.87 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 1300550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300550 -1316.3721 -1316.3721 -1886.8273 548.11013 -330.43736 -5878.1547 -1316.3721 0 1300600 -1316.3903 -1316.3903 -474.48601 -959.91139 -374.83382 -88.712825 -1316.3903 0 1300700 -1316.3916 -1316.3916 6.7825714 3.0759866 7.5213105 9.7504171 -1316.3916 0 1300800 -1316.3916 -1316.3916 0.75071229 0.46676357 1.6523671 0.13300618 -1316.3916 0 1300900 -1316.3916 -1316.3916 1.7198821 -0.83361239 3.579279 2.4139798 -1316.3916 0 1301000 -1316.3916 -1316.3916 -0.33579979 -1.134683 0.47552588 -0.34824229 -1316.3916 0 1301100 -1316.3916 -1316.3916 -0.28854545 -0.30296932 -0.77279338 0.21012636 -1316.3916 0 1301200 -1316.3916 -1316.3916 0.57801672 0.96981706 0.0046206674 0.75961243 -1316.3916 0 1301300 -1316.3916 -1316.3916 -0.011817703 0.028243792 -0.10329579 0.03959889 -1316.3916 0 1301400 -1316.3916 -1316.3916 -0.018325354 -0.02779214 -0.0088398272 -0.018344096 -1316.3916 0 1301500 -1316.3916 -1316.3916 -0.00056630402 0.00078999662 -0.0012260587 -0.00126285 -1316.3916 0 1301600 -1316.3916 -1316.3916 -5.7530975e-05 -8.0359325e-05 6.3777938e-05 -0.00015601154 -1316.3916 0 1301700 -1316.3916 -1316.3916 3.6259156e-07 5.033032e-07 4.7337556e-07 1.1109593e-07 -1316.3916 0 1301702 -1316.3916 -1316.3916 -6.9552491e-07 -7.5298681e-07 -4.9865271e-07 -8.3493521e-07 -1316.3916 0 Loop time of 2.31326 on 1 procs for 1152 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.37205278 -1316.39158501 -1316.39158501 Force two-norm initial, final = 6.23869 1.28044e-09 Force max component initial, final = 5.97327 8.48447e-10 Final line search alpha, max atom move = 1 8.48447e-10 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.75 | 1.75 | 1.75 | 0.0 | 75.65 Neigh | 0.2378 | 0.2378 | 0.2378 | 0.0 | 10.28 Comm | 0.081223 | 0.081223 | 0.081223 | 0.0 | 3.51 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.02 Modify | 0.0016806 | 0.0016806 | 0.0016806 | 0.0 | 0.07 Other | | 0.2422 | | | 10.47 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: 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 = 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 : 1301702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301702 -1316.8378 -1316.8378 -2384.228 665.45252 -446.75223 -7371.3843 -1316.8378 0 1301800 -1316.8687 -1316.8687 -6.6189683 21.378759 19.778192 -61.013855 -1316.8687 0 1301900 -1316.8689 -1316.8689 -28.486338 -20.014327 -19.321821 -46.122864 -1316.8689 0 1302000 -1316.8689 -1316.8689 -1.5990498 -2.7519655 0.4498472 -2.4950312 -1316.8689 0 1302100 -1316.8689 -1316.8689 -0.45289898 -1.861285 0.12322817 0.37935988 -1316.8689 0 1302200 -1316.8689 -1316.8689 -0.65634614 -0.85853046 -0.88459671 -0.22591125 -1316.8689 0 1302300 -1316.8689 -1316.8689 -0.40851292 -0.33110101 -0.33802783 -0.55640993 -1316.8689 0 1302400 -1316.8689 -1316.8689 -0.17677618 -0.12016718 -0.13995118 -0.27021018 -1316.8689 0 1302500 -1316.8689 -1316.8689 -0.051262879 -0.058472199 -0.0065967067 -0.088719733 -1316.8689 0 1302600 -1316.8689 -1316.8689 -0.053297177 0.043962187 -0.14325248 -0.06060124 -1316.8689 0 1302700 -1316.8689 -1316.8689 -0.0025079151 0.0029754439 -0.0072007453 -0.003298444 -1316.8689 0 1302800 -1316.8689 -1316.8689 0.00046029555 -0.023444376 -0.027802373 0.052627636 -1316.8689 0 1302900 -1316.8689 -1316.8689 -8.719617e-05 0.00057870011 -0.00074559884 -9.4689773e-05 -1316.8689 0 1303000 -1316.8689 -1316.8689 1.0973618e-06 2.7293965e-07 4.6222885e-06 -1.6031427e-06 -1316.8689 0 1303100 -1316.8689 -1316.8689 8.5235061e-07 5.2303079e-07 9.2914813e-07 1.1048729e-06 -1316.8689 0 1303114 -1316.8689 -1316.8689 -9.264963e-08 -4.25853e-07 1.9362019e-07 -4.5716085e-08 -1316.8689 0 Loop time of 2.68191 on 1 procs for 1412 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.83778008 -1316.8689179 -1316.8689179 Force two-norm initial, final = 7.82194 4.85536e-10 Force max component initial, final = 7.48872 4.32473e-10 Final line search alpha, max atom move = 1 4.32473e-10 Iterations, force evaluations = 1412 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1279 | 2.1279 | 2.1279 | 0.0 | 79.34 Neigh | 0.20838 | 0.20838 | 0.20838 | 0.0 | 7.77 Comm | 0.095724 | 0.095724 | 0.095724 | 0.0 | 3.57 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.02 Modify | 0.0020254 | 0.0020254 | 0.0020254 | 0.0 | 0.08 Other | | 0.2474 | | | 9.23 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: 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 = 167 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 : 1303114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303114 -1317.4054 -1317.4054 -2846.1177 706.75655 -509.52773 -8735.582 -1317.4054 0 1303200 -1317.4494 -1317.4494 -76.146093 -82.45296 -1.1288884 -144.85643 -1317.4494 0 1303300 -1317.4501 -1317.4501 -15.924754 -93.287354 -6.993336 52.506428 -1317.4501 0 1303400 -1317.4502 -1317.4502 2.6580285 -0.24812128 4.7399251 3.4822817 -1317.4502 0 1303500 -1317.4502 -1317.4502 -1.6916907 -0.92487673 -2.340308 -1.8098873 -1317.4502 0 1303600 -1317.4502 -1317.4502 -0.74825865 -1.3311045 -0.062603107 -0.85106834 -1317.4502 0 1303700 -1317.4502 -1317.4502 0.28329718 0.28188848 0.18125341 0.38674966 -1317.4502 0 1303761 -1317.4502 -1317.4502 -0.0065540239 -0.010207896 0.012737336 -0.022191512 -1317.4502 0 Loop time of 1.82295 on 1 procs for 647 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.40543581 -1317.45015741 -1317.45015741 Force two-norm initial, final = 9.26349 3.90891e-05 Force max component initial, final = 8.87174 2.25377e-05 Final line search alpha, max atom move = 1 2.25377e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2025 | 1.2025 | 1.2025 | 0.0 | 65.96 Neigh | 0.41023 | 0.41023 | 0.41023 | 0.0 | 22.50 Comm | 0.090109 | 0.090109 | 0.090109 | 0.0 | 4.94 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.05 Other | | 0.1191 | | | 6.53 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: 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 = 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 : 1303761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303761 -1318.0705 -1318.0705 -3218.6438 755.86407 -575.88994 -9835.9056 -1318.0705 0 1303800 -1318.1246 -1318.1246 206.95058 1008.2641 737.47459 -1124.8869 -1318.1246 0 1303900 -1318.1288 -1318.1288 237.48863 321.31786 175.14031 216.0077 -1318.1288 0 1304000 -1318.1289 -1318.1289 3.9636075 4.3336687 3.6592153 3.8979384 -1318.1289 0 1304100 -1318.1289 -1318.1289 -22.667181 -29.557587 -18.915097 -19.528857 -1318.1289 0 1304200 -1318.1289 -1318.1289 0.47023805 0.28648825 0.22184874 0.90237715 -1318.1289 0 1304300 -1318.1289 -1318.1289 -0.68020756 -1.3604646 -0.029255738 -0.65090235 -1318.1289 0 1304400 -1318.1289 -1318.1289 -0.088364589 -0.13762256 -0.19646963 0.068998429 -1318.1289 0 1304500 -1318.1289 -1318.1289 -0.002817269 -0.0064082736 0.019507116 -0.021550649 -1318.1289 0 1304554 -1318.1289 -1318.1289 -0.0006610471 0.0015948728 0.00013570149 -0.0037137156 -1318.1289 0 Loop time of 1.66876 on 1 procs for 793 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.0705227 -1318.12891997 -1318.12891997 Force two-norm initial, final = 10.4361 4.13081e-06 Force max component initial, final = 9.98535 3.77022e-06 Final line search alpha, max atom move = 1 3.77022e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1369 | 1.1369 | 1.1369 | 0.0 | 68.13 Neigh | 0.31906 | 0.31906 | 0.31906 | 0.0 | 19.12 Comm | 0.084987 | 0.084987 | 0.084987 | 0.0 | 5.09 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.06 Other | | 0.1266 | | | 7.58 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: 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 = 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 : 1304554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304554 -1318.8179 -1318.8179 -3563.1809 698.16967 -592.16919 -10795.543 -1318.8179 0 1304600 -1318.8854 -1318.8854 571.12153 1162.0165 -68.130317 619.47838 -1318.8854 0 1304700 -1318.8886 -1318.8886 -12.873697 -18.865164 -12.523008 -7.2329192 -1318.8886 0 1304800 -1318.8887 -1318.8887 6.4332224 9.1964285 -2.4707216 12.57396 -1318.8887 0 1304900 -1318.8887 -1318.8887 11.264964 4.4004765 16.835375 12.55904 -1318.8887 0 1305000 -1318.8887 -1318.8887 -0.48691732 -1.566085 1.1773149 -1.0719819 -1318.8887 0 1305100 -1318.8887 -1318.8887 -0.14060497 -0.21460217 -0.21768781 0.010475062 -1318.8887 0 1305200 -1318.8887 -1318.8887 -0.03186186 -0.033246156 -0.037991092 -0.024348331 -1318.8887 0 1305300 -1318.8887 -1318.8887 0.00019187313 -0.0003043898 0.00078364051 9.6368672e-05 -1318.8887 0 1305400 -1318.8887 -1318.8887 4.7845381e-09 -3.9056137e-07 2.9233839e-07 1.1257659e-07 -1318.8887 0 1305407 -1318.8887 -1318.8887 6.1786481e-08 8.8786122e-08 4.5610807e-08 5.0962515e-08 -1318.8887 0 Loop time of 1.51302 on 1 procs for 853 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 = -1318.81785408 -1318.88869405 -1318.88869405 Force two-norm initial, final = 11.44 2.39311e-10 Force max component initial, final = 10.9548 9.00451e-11 Final line search alpha, max atom move = 1 9.00451e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.096 | 1.096 | 1.096 | 0.0 | 72.44 Neigh | 0.22182 | 0.22182 | 0.22182 | 0.0 | 14.66 Comm | 0.060469 | 0.060469 | 0.060469 | 0.0 | 4.00 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.08 Other | | 0.1334 | | | 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: 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 = 203 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 : 1305407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305407 -1319.6165 -1319.6165 -3621.4392 641.82702 -558.25049 -10947.894 -1319.6165 0 1305500 -1319.6921 -1319.6921 58.514254 87.498445 70.533877 17.51044 -1319.6921 0 1305600 -1319.6927 -1319.6927 -17.996043 -28.181128 -49.732739 23.925738 -1319.6927 0 1305700 -1319.6927 -1319.6927 -0.48138604 -0.61131129 1.3955442 -2.2283911 -1319.6927 0 1305800 -1319.6927 -1319.6927 3.8385686e-05 -2.392046 0.63565281 1.7565083 -1319.6927 0 1305900 -1319.6927 -1319.6927 -2.5543453 -3.1057719 1.4164316 -5.9736957 -1319.6927 0 1306000 -1319.6927 -1319.6927 0.010094827 0.20039988 -0.14914333 -0.020972075 -1319.6927 0 1306100 -1319.6927 -1319.6927 0.044860713 0.065643621 0.020223681 0.048714837 -1319.6927 0 1306200 -1319.6927 -1319.6927 -0.012843192 -0.012107673 -0.014981889 -0.011440014 -1319.6927 0 1306300 -1319.6927 -1319.6927 -0.00088654999 -0.0014072337 -0.00051170817 -0.00074070815 -1319.6927 0 1306323 -1319.6927 -1319.6927 1.5178321e-05 -5.749158e-06 7.9781535e-05 -2.8497414e-05 -1319.6927 0 Loop time of 1.58512 on 1 procs for 916 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 = -1319.61645438 -1319.69274241 -1319.69274241 Force two-norm initial, final = 11.6164 2.05452e-07 Force max component initial, final = 11.1042 8.08881e-08 Final line search alpha, max atom move = 1 8.08881e-08 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1693 | 1.1693 | 1.1693 | 0.0 | 73.77 Neigh | 0.20408 | 0.20408 | 0.20408 | 0.0 | 12.87 Comm | 0.067218 | 0.067218 | 0.067218 | 0.0 | 4.24 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0011923 | 0.0011923 | 0.0011923 | 0.0 | 0.08 Other | | 0.143 | | | 9.02 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: 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 = 189 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 : 1306323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306323 -1320.4064 -1320.4064 -3506.6087 428.43519 -439.28422 -10508.977 -1320.4064 0 1306400 -1320.4751 -1320.4751 240.7469 509.94978 76.473868 135.81705 -1320.4751 0 1306500 -1320.4771 -1320.4771 8.8864458 2.1261911 -1.8720065 26.405153 -1320.4771 0 1306600 -1320.4772 -1320.4772 -1.2373231 1.3222471 -14.394776 9.3605594 -1320.4772 0 1306700 -1320.4772 -1320.4772 -0.76068085 -0.41622627 -0.94489956 -0.92091671 -1320.4772 0 1306800 -1320.4772 -1320.4772 -0.44754704 -0.67906596 -0.49219374 -0.17138141 -1320.4772 0 1306879 -1320.4772 -1320.4772 0.0041841856 0.0066441636 0.010222854 -0.0043144609 -1320.4772 0 Loop time of 1.27874 on 1 procs for 556 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 = -1320.40637138 -1320.47715359 -1320.47715359 Force two-norm initial, final = 11.1418 6.30904e-05 Force max component initial, final = 10.654 1.43422e-05 Final line search alpha, max atom move = 1 1.43422e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86833 | 0.86833 | 0.86833 | 0.0 | 67.91 Neigh | 0.22607 | 0.22607 | 0.22607 | 0.0 | 17.68 Comm | 0.065441 | 0.065441 | 0.065441 | 0.0 | 5.12 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.06 Other | | 0.118 | | | 9.23 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: 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 = 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 : 1306879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306879 -1321.0929 -1321.0929 -3093.5851 71.826535 -329.82727 -9022.7545 -1321.0929 0 1306900 -1321.1378 -1321.1378 -1238.3878 227.42091 -2080.6771 -1861.9072 -1321.1378 0 1307000 -1321.1437 -1321.1437 184.49929 9.4751124 374.16515 169.8576 -1321.1437 0 1307100 -1321.1439 -1321.1439 -0.69032401 -1.0840054 -0.7104442 -0.27652239 -1321.1439 0 1307200 -1321.1439 -1321.1439 12.716436 0.14753666 18.962549 19.039222 -1321.1439 0 1307300 -1321.1439 -1321.1439 1.7144211 0.39869957 0.92169633 3.8228673 -1321.1439 0 1307400 -1321.1439 -1321.1439 -0.18010163 -0.151417 -0.0912499 -0.297638 -1321.1439 0 1307500 -1321.1439 -1321.1439 -0.10795608 -0.15631151 -0.01641402 -0.15114272 -1321.1439 0 1307600 -1321.1439 -1321.1439 0.044979517 0.097502896 0.16684157 -0.12940591 -1321.1439 0 1307700 -1321.1439 -1321.1439 0.00016230552 5.8450174e-05 -0.0002699836 0.00069844998 -1321.1439 0 1307800 -1321.1439 -1321.1439 6.0589835e-06 -3.0911197e-05 4.4710038e-05 4.3781088e-06 -1321.1439 0 1307831 -1321.1439 -1321.1439 -1.8502156e-07 1.1227579e-07 -5.2008371e-07 -1.4725676e-07 -1321.1439 0 Loop time of 1.65167 on 1 procs for 952 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.09285036 -1321.14388772 -1321.14388772 Force two-norm initial, final = 9.55123 1.03402e-09 Force max component initial, final = 9.14335 5.26866e-10 Final line search alpha, max atom move = 1 5.26866e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2248 | 1.2248 | 1.2248 | 0.0 | 74.16 Neigh | 0.2123 | 0.2123 | 0.2123 | 0.0 | 12.85 Comm | 0.06557 | 0.06557 | 0.06557 | 0.0 | 3.97 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.07 Other | | 0.1475 | | | 8.93 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: 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 = 194 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 : 1307831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307831 -1321.5545 -1321.5545 -1995.9573 -200.57648 29.840295 -5817.1356 -1321.5545 0 1307900 -1321.5754 -1321.5754 -35.82241 257.28314 -309.3444 -55.405968 -1321.5754 0 1308000 -1321.5757 -1321.5757 5.0192371 4.1677367 7.425402 3.4645728 -1321.5757 0 1308100 -1321.5757 -1321.5757 -7.9178791 7.5717306 -0.15575312 -31.169615 -1321.5757 0 1308200 -1321.5757 -1321.5757 -2.0076038 -2.7537884 -0.50129766 -2.7677255 -1321.5757 0 1308300 -1321.5757 -1321.5757 -0.0785533 -0.20328385 0.094244118 -0.12662017 -1321.5757 0 1308400 -1321.5757 -1321.5757 -0.11192168 -0.13886104 -0.082685193 -0.11421882 -1321.5757 0 1308473 -1321.5757 -1321.5757 -0.005347498 -0.0060519512 0.013622309 -0.023612852 -1321.5757 0 Loop time of 1.48801 on 1 procs for 642 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.55447476 -1321.57573134 -1321.57573134 Force two-norm initial, final = 6.16745 3.73911e-05 Force max component initial, final = 5.89275 2.39211e-05 Final line search alpha, max atom move = 1 2.39211e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0458 | 1.0458 | 1.0458 | 0.0 | 70.28 Neigh | 0.22356 | 0.22356 | 0.22356 | 0.0 | 15.02 Comm | 0.085708 | 0.085708 | 0.085708 | 0.0 | 5.76 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.06 Other | | 0.1319 | | | 8.87 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: 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 = 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 : 1308473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308473 -1321.6806 -1321.6806 -528.7803 -596.95298 462.17733 -1451.5653 -1321.6806 0 1308500 -1321.6818 -1321.6818 -15.584987 2.9509169 -78.858049 29.152172 -1321.6818 0 1308600 -1321.6819 -1321.6819 -6.1904602 -14.306657 -0.5088974 -3.755826 -1321.6819 0 1308700 -1321.6819 -1321.6819 0.37200087 -0.54163665 1.4443445 0.21329478 -1321.6819 0 1308800 -1321.6819 -1321.6819 0.036506 0.15374955 -0.16834293 0.12411137 -1321.6819 0 1308854 -1321.6819 -1321.6819 0.14877963 0.075743963 0.43906132 -0.0684664 -1321.6819 0 Loop time of 0.862514 on 1 procs for 381 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 = -1321.68062449 -1321.68191326 -1321.68191326 Force two-norm initial, final = 1.71842 0.000482103 Force max component initial, final = 1.47011 0.00044463 Final line search alpha, max atom move = 1 0.00044463 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58863 | 0.58863 | 0.58863 | 0.0 | 68.25 Neigh | 0.12829 | 0.12829 | 0.12829 | 0.0 | 14.87 Comm | 0.075434 | 0.075434 | 0.075434 | 0.0 | 8.75 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.07 Other | | 0.06946 | | | 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: 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 = 115 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308854 -1321.4443 -1321.4443 1063.5707 -1034.3603 920.73255 3304.3398 -1321.4443 0 1308900 -1321.4505 -1321.4505 9.3205719 -42.740225 60.359517 10.342424 -1321.4505 0 1309000 -1321.4508 -1321.4508 3.1921646 -1.467334 7.1347974 3.9090304 -1321.4508 0 1309100 -1321.4508 -1321.4508 1.119384 0.88746507 0.91873638 1.5519507 -1321.4508 0 1309200 -1321.4508 -1321.4508 0.24107982 0.36343109 0.28784564 0.071962729 -1321.4508 0 1309300 -1321.4508 -1321.4508 0.14601287 0.43874107 0.12900656 -0.12970902 -1321.4508 0 1309400 -1321.4508 -1321.4508 -0.0096347737 0.017882989 0.02487268 -0.07165999 -1321.4508 0 1309466 -1321.4508 -1321.4508 -0.023474393 -0.044064732 -0.043623645 0.017265199 -1321.4508 0 Loop time of 1.75815 on 1 procs for 612 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.44427566 -1321.45080459 -1321.45080459 Force two-norm initial, final = 3.77714 6.80305e-05 Force max component initial, final = 3.34636 4.4635e-05 Final line search alpha, max atom move = 1 4.4635e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2468 | 1.2468 | 1.2468 | 0.0 | 70.92 Neigh | 0.26384 | 0.26384 | 0.26384 | 0.0 | 15.01 Comm | 0.072143 | 0.072143 | 0.072143 | 0.0 | 4.10 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.05 Other | | 0.1743 | | | 9.91 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: 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 = 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 : 1309466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309466 -1320.9274 -1320.9274 2520.5971 -1185.0534 1307.3893 7439.4556 -1320.9274 0 1309500 -1320.956 -1320.956 21.207661 -88.871282 377.66952 -225.17525 -1320.956 0 1309600 -1320.9578 -1320.9578 -87.402609 9.4476377 -139.43896 -132.2165 -1320.9578 0 1309700 -1320.9579 -1320.9579 1.1629733 0.81286066 2.4740064 0.20205291 -1320.9579 0 1309800 -1320.9579 -1320.9579 1.7686587 2.1403291 1.3010984 1.8645486 -1320.9579 0 1309900 -1320.9579 -1320.9579 -0.5739417 -0.74506433 0.37213148 -1.3488922 -1320.9579 0 1310000 -1320.9579 -1320.9579 -0.077551348 0.065422178 -0.14686196 -0.15121426 -1320.9579 0 1310100 -1320.9579 -1320.9579 -0.082763523 -0.081093015 0.020587783 -0.18778534 -1320.9579 0 1310200 -1320.9579 -1320.9579 -0.0077153216 0.1475887 -0.096015269 -0.0747194 -1320.9579 0 1310300 -1320.9579 -1320.9579 0.033810803 0.036955172 0.026809073 0.037668164 -1320.9579 0 1310400 -1320.9579 -1320.9579 0.016653609 -0.00046145858 0.00031478813 0.050107498 -1320.9579 0 1310500 -1320.9579 -1320.9579 0.014929445 0.00066488432 0.0036790779 0.040444372 -1320.9579 0 1310600 -1320.9579 -1320.9579 0.0022545457 0.0014245277 0.0039584698 0.0013806396 -1320.9579 0 1310700 -1320.9579 -1320.9579 0.00077534641 0.00033168634 0.0010421917 0.00095216121 -1320.9579 0 1310800 -1320.9579 -1320.9579 0.0006907715 0.00037642049 0.001035194 0.00066070002 -1320.9579 0 1310900 -1320.9579 -1320.9579 -6.3125991e-05 -5.3974188e-05 -5.3294862e-05 -8.2108922e-05 -1320.9579 0 1310913 -1320.9579 -1320.9579 -8.3832919e-06 0.00025594276 0.00019459174 -0.00047568438 -1320.9579 0 Loop time of 2.77786 on 1 procs for 1447 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 = -1320.92744185 -1320.9578662 -1320.9578662 Force two-norm initial, final = 8.08398 5.8418e-07 Force max component initial, final = 7.5349 4.81756e-07 Final line search alpha, max atom move = 1 4.81756e-07 Iterations, force evaluations = 1447 2894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1433 | 2.1433 | 2.1433 | 0.0 | 77.16 Neigh | 0.24986 | 0.24986 | 0.24986 | 0.0 | 8.99 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 3.68 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.02 Modify | 0.0021877 | 0.0021877 | 0.0021877 | 0.0 | 0.08 Other | | 0.2798 | | | 10.07 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: 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 = 174 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 : 1310913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310913 -1320.2636 -1320.2636 3408.0218 -1294.6052 1443.6064 10075.064 -1320.2636 0 1311000 -1320.3157 -1320.3157 -199.47535 -326.63862 -325.08705 53.299605 -1320.3157 0 1311100 -1320.3164 -1320.3164 83.587957 53.551124 113.7168 83.495947 -1320.3164 0 1311200 -1320.3164 -1320.3164 2.6485213 3.3856435 -0.88031894 5.4402393 -1320.3164 0 1311300 -1320.3164 -1320.3164 -0.055613589 0.45503564 -0.87494678 0.25307038 -1320.3164 0 1311400 -1320.3164 -1320.3164 -0.43750563 -0.41099969 -0.47469003 -0.42682717 -1320.3164 0 1311500 -1320.3164 -1320.3164 0.020504759 -0.065682755 0.082481351 0.04471568 -1320.3164 0 1311600 -1320.3164 -1320.3164 0.19931712 0.19027421 0.17613475 0.23154239 -1320.3164 0 1311700 -1320.3164 -1320.3164 0.00097108134 0.00092600495 0.0010898596 0.00089737944 -1320.3164 0 1311716 -1320.3164 -1320.3164 3.2893385e-05 5.239203e-05 2.4930136e-05 2.1357987e-05 -1320.3164 0 Loop time of 2.05828 on 1 procs for 803 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.26361502 -1320.31642393 -1320.31642393 Force two-norm initial, final = 10.8442 2.87376e-07 Force max component initial, final = 10.207 5.64759e-08 Final line search alpha, max atom move = 1 5.64759e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4158 | 1.4158 | 1.4158 | 0.0 | 68.78 Neigh | 0.31613 | 0.31613 | 0.31613 | 0.0 | 15.36 Comm | 0.12175 | 0.12175 | 0.12175 | 0.0 | 5.92 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.06 Other | | 0.2032 | | | 9.87 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 = 199 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 : 1311716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311716 -1319.5686 -1319.5686 3625.3703 -1441.4207 1428.1478 10889.384 -1319.5686 0 1311800 -1319.6284 -1319.6284 19.605901 -40.339488 70.986997 28.170193 -1319.6284 0 1311900 -1319.6297 -1319.6297 -1.9251992 -3.1328853 -12.212612 9.5698999 -1319.6297 0 1312000 -1319.6297 -1319.6297 -7.2097455 -10.124042 -0.35764484 -11.14755 -1319.6297 0 1312100 -1319.6297 -1319.6297 1.0023741 -4.0814604 6.8754083 0.21317427 -1319.6297 0 1312200 -1319.6297 -1319.6297 0.091905309 0.27674886 -0.52173618 0.52070325 -1319.6297 0 1312300 -1319.6297 -1319.6297 0.043873536 0.012624459 0.080376866 0.038619283 -1319.6297 0 1312400 -1319.6297 -1319.6297 0.0030798903 -0.0060669461 0.0040720643 0.011234553 -1319.6297 0 1312500 -1319.6297 -1319.6297 7.6308091e-06 0.00016294842 -8.1941042e-05 -5.8114951e-05 -1319.6297 0 1312600 -1319.6297 -1319.6297 4.4825856e-09 3.073042e-08 1.8067761e-07 -1.9796028e-07 -1319.6297 0 1312679 -1319.6297 -1319.6297 -4.8718206e-08 -1.0563603e-07 -2.2940766e-08 -1.7577822e-08 -1319.6297 0 Loop time of 2.37597 on 1 procs for 963 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.5686067 -1319.62967881 -1319.62967881 Force two-norm initial, final = 11.7143 1.15164e-10 Force max component initial, final = 11.0358 1.07112e-10 Final line search alpha, max atom move = 1 1.07112e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7402 | 1.7402 | 1.7402 | 0.0 | 73.24 Neigh | 0.28837 | 0.28837 | 0.28837 | 0.0 | 12.14 Comm | 0.09297 | 0.09297 | 0.09297 | 0.0 | 3.91 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.01 Modify | 0.0014377 | 0.0014377 | 0.0014377 | 0.0 | 0.06 Other | | 0.2526 | | | 10.63 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 = 233 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 : 1312679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312679 -1318.9116 -1318.9116 3646.6145 -1229.1277 1317.1953 10851.776 -1318.9116 0 1312700 -1318.9631 -1318.9631 -1921.2598 -2194.0868 -302.33277 -3267.3597 -1318.9631 0 1312800 -1318.9693 -1318.9693 -54.728094 -66.780314 -63.405998 -33.997971 -1318.9693 0 1312900 -1318.9699 -1318.9699 -8.4779246 -12.897085 -10.679258 -1.8574316 -1318.9699 0 1313000 -1318.9699 -1318.9699 2.0666596 0.844219 0.10381679 5.2519431 -1318.9699 0 1313100 -1318.9699 -1318.9699 -0.048274088 0.58406999 1.6505139 -2.3794062 -1318.9699 0 1313200 -1318.9699 -1318.9699 -0.20826248 0.042153132 -0.06793908 -0.59900149 -1318.9699 0 1313300 -1318.9699 -1318.9699 0.10025444 0.18745625 0.14531036 -0.03200329 -1318.9699 0 1313400 -1318.9699 -1318.9699 -0.049315219 -0.063689493 -0.025961306 -0.058294859 -1318.9699 0 1313500 -1318.9699 -1318.9699 0.00021545282 -0.00081279838 0.0016500249 -0.00019086807 -1318.9699 0 1313600 -1318.9699 -1318.9699 -9.7612336e-07 -1.3299724e-05 1.6400737e-05 -6.0293825e-06 -1318.9699 0 1313700 -1318.9699 -1318.9699 -1.5339902e-06 -1.8716639e-06 -2.2654013e-06 -4.6490535e-07 -1318.9699 0 1313800 -1318.9699 -1318.9699 9.9938049e-08 5.8171178e-08 -3.6970182e-10 2.4201267e-07 -1318.9699 0 1313803 -1318.9699 -1318.9699 -1.2013136e-07 1.2979869e-07 -7.4988202e-08 -4.1520458e-07 -1318.9699 0 Loop time of 2.18998 on 1 procs for 1124 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 = -1318.91164944 -1318.96987033 -1318.96987033 Force two-norm initial, final = 11.6147 4.49112e-10 Force max component initial, final = 11.0019 4.2093e-10 Final line search alpha, max atom move = 1 4.2093e-10 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6439 | 1.6439 | 1.6439 | 0.0 | 75.06 Neigh | 0.25463 | 0.25463 | 0.25463 | 0.0 | 11.63 Comm | 0.080471 | 0.080471 | 0.080471 | 0.0 | 3.67 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.02 Modify | 0.0016086 | 0.0016086 | 0.0016086 | 0.0 | 0.07 Other | | 0.209 | | | 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: 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 = 193 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 : 1313803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313803 -1318.3325 -1318.3325 3209.6099 -1183.3794 1135.9012 9676.3079 -1318.3325 0 1313900 -1318.3792 -1318.3792 103.28051 -117.39193 241.69852 185.53494 -1318.3792 0 1314000 -1318.3795 -1318.3795 -6.4538259 -8.7733981 -11.779122 1.1910419 -1318.3795 0 1314100 -1318.3795 -1318.3795 -1.0382052 -2.1123073 -2.3717031 1.3693947 -1318.3795 0 1314200 -1318.3795 -1318.3795 0.12621158 1.2417586 0.076012335 -0.93913624 -1318.3795 0 1314300 -1318.3795 -1318.3795 0.12391049 0.15719219 0.26121032 -0.046671039 -1318.3795 0 1314316 -1318.3795 -1318.3795 0.32668104 0.4445863 0.16521828 0.37023854 -1318.3795 0 Loop time of 1.83083 on 1 procs for 513 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.33250479 -1318.37952802 -1318.37952802 Force two-norm initial, final = 10.3678 0.000643216 Force max component initial, final = 9.81401 0.000451109 Final line search alpha, max atom move = 1 0.000451109 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2328 | 1.2328 | 1.2328 | 0.0 | 67.33 Neigh | 0.38542 | 0.38542 | 0.38542 | 0.0 | 21.05 Comm | 0.07843 | 0.07843 | 0.07843 | 0.0 | 4.28 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.04 Other | | 0.1333 | | | 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 = 193 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 : 1314316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314316 -1317.8464 -1317.8464 2725.3465 -995.03759 927.61383 8243.4631 -1317.8464 0 1314400 -1317.88 -1317.88 -146.09198 -93.838356 -118.61434 -225.82324 -1317.88 0 1314500 -1317.8805 -1317.8805 -6.7112857 5.4142526 -23.673651 -1.8744583 -1317.8805 0 1314600 -1317.8805 -1317.8805 6.7663129 -1.4621465 9.4356807 12.325405 -1317.8805 0 1314700 -1317.8805 -1317.8805 0.087127861 0.52853951 -0.033380132 -0.23377579 -1317.8805 0 1314800 -1317.8805 -1317.8805 -1.1276471 -1.7303279 -1.5702025 -0.08241092 -1317.8805 0 1314888 -1317.8805 -1317.8805 0.11708748 0.0083494615 -0.013208509 0.3561215 -1317.8805 0 Loop time of 1.08824 on 1 procs for 572 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 = -1317.84635555 -1317.88050932 -1317.88050932 Force two-norm initial, final = 8.82222 0.000362857 Force max component initial, final = 8.36376 0.000361312 Final line search alpha, max atom move = 1 0.000361312 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76039 | 0.76039 | 0.76039 | 0.0 | 69.87 Neigh | 0.18809 | 0.18809 | 0.18809 | 0.0 | 17.28 Comm | 0.043837 | 0.043837 | 0.043837 | 0.0 | 4.03 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.06 Other | | 0.09511 | | | 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: 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 = 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 : 1314888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314888 -1317.4609 -1317.4609 2167.9225 -799.7441 728.12778 6575.3839 -1317.4609 0 1314900 -1317.4786 -1317.4786 -112.5144 -427.89317 140.55504 -50.20508 -1317.4786 0 1315000 -1317.4828 -1317.4828 -0.97200989 -29.458589 25.735128 0.80743169 -1317.4828 0 1315100 -1317.4829 -1317.4829 27.498206 -12.401017 40.006074 54.889563 -1317.4829 0 1315200 -1317.4829 -1317.4829 0.56041173 1.1915671 0.5405524 -0.050884345 -1317.4829 0 1315300 -1317.4829 -1317.4829 3.4304058 -1.0293445 2.8823913 8.4381706 -1317.4829 0 1315400 -1317.4829 -1317.4829 -0.67087174 -0.62473065 -0.39466389 -0.99322068 -1317.4829 0 1315500 -1317.4829 -1317.4829 0.087349335 0.23481406 0.19011144 -0.1628775 -1317.4829 0 1315600 -1317.4829 -1317.4829 0.028190723 0.079119094 -0.06491548 0.070368555 -1317.4829 0 1315700 -1317.4829 -1317.4829 0.00095702037 0.0051771201 0.015426015 -0.017732074 -1317.4829 0 1315800 -1317.4829 -1317.4829 1.2088104e-06 -1.0469665e-05 8.1222717e-06 5.973824e-06 -1317.4829 0 1315900 -1317.4829 -1317.4829 3.3748755e-06 3.1275658e-06 8.5688773e-06 -1.5718166e-06 -1317.4829 0 1316000 -1317.4829 -1317.4829 -8.4263092e-08 -1.0801893e-07 -1.0390458e-07 -4.0865768e-08 -1317.4829 0 Loop time of 1.9761 on 1 procs for 1112 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 = -1317.4609442 -1317.48287294 -1317.48287294 Force two-norm initial, final = 7.03487 1.60946e-10 Force max component initial, final = 6.67343 1.09662e-10 Final line search alpha, max atom move = 1 1.09662e-10 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4323 | 1.4323 | 1.4323 | 0.0 | 72.48 Neigh | 0.28848 | 0.28848 | 0.28848 | 0.0 | 14.60 Comm | 0.074834 | 0.074834 | 0.074834 | 0.0 | 3.79 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.02 Modify | 0.0015697 | 0.0015697 | 0.0015697 | 0.0 | 0.08 Other | | 0.1786 | | | 9.04 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: 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 = 185 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 : 1316000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316000 -1317.1777 -1317.1777 1580.6571 -611.4508 522.20424 4831.2179 -1317.1777 0 1316100 -1317.1896 -1317.1896 -86.382484 181.86678 -225.72206 -215.29217 -1317.1896 0 1316200 -1317.1897 -1317.1897 9.9553529 3.2796136 18.705933 7.8805125 -1317.1897 0 1316300 -1317.1897 -1317.1897 0.48006125 -0.20143034 -0.87781219 2.5194263 -1317.1897 0 1316400 -1317.1897 -1317.1897 0.26821627 -0.63291558 -0.060917622 1.498482 -1317.1897 0 1316500 -1317.1897 -1317.1897 0.16226281 -0.078752095 0.65529991 -0.089759388 -1317.1897 0 1316600 -1317.1897 -1317.1897 0.010855182 0.019545762 0.045672918 -0.032653133 -1317.1897 0 1316634 -1317.1897 -1317.1897 -0.005696516 0.0047494954 -0.017948721 -0.0038903224 -1317.1897 0 Loop time of 1.08169 on 1 procs for 634 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 = -1317.17766559 -1317.18967929 -1317.18967929 Force two-norm initial, final = 5.16903 2.01383e-05 Force max component initial, final = 4.90451 1.82242e-05 Final line search alpha, max atom move = 1 1.82242e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81762 | 0.81762 | 0.81762 | 0.0 | 75.59 Neigh | 0.1163 | 0.1163 | 0.1163 | 0.0 | 10.75 Comm | 0.043049 | 0.043049 | 0.043049 | 0.0 | 3.98 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.09 Other | | 0.1036 | | | 9.58 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: 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 = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316634 -1316.998 -1316.998 1011.897 -456.6068 332.7843 3159.5134 -1316.998 0 1316700 -1317.0028 -1317.0028 -15.967329 -96.125121 79.792248 -31.569114 -1317.0028 0 1316800 -1317.003 -1317.003 -32.817303 -112.88614 -2.8921763 17.326411 -1317.003 0 1316900 -1317.003 -1317.003 1.136818 2.3333703 0.68904102 0.38804258 -1317.003 0 1317000 -1317.003 -1317.003 -0.35735561 -0.12841544 -0.22399176 -0.71965963 -1317.003 0 1317072 -1317.003 -1317.003 -0.21693332 -0.44652281 0.14923349 -0.35351064 -1317.003 0 Loop time of 0.859974 on 1 procs for 438 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 = -1316.99801947 -1317.00298963 -1317.00298963 Force two-norm initial, final = 3.37962 0.000609479 Force max component initial, final = 3.20807 0.00045345 Final line search alpha, max atom move = 1 0.00045345 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59499 | 0.59499 | 0.59499 | 0.0 | 69.19 Neigh | 0.15056 | 0.15056 | 0.15056 | 0.0 | 17.51 Comm | 0.036829 | 0.036829 | 0.036829 | 0.0 | 4.28 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.08 Other | | 0.07686 | | | 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: 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 = 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 : 1317072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317072 -1316.9208 -1316.9208 443.58231 -129.36056 118.5474 1341.5601 -1316.9208 0 1317100 -1316.9216 -1316.9216 -9.1273799 -100.8322 33.153731 40.296326 -1316.9216 0 1317200 -1316.9217 -1316.9217 0.094776792 2.6720905 11.342773 -13.730533 -1316.9217 0 1317300 -1316.9217 -1316.9217 -0.10616483 0.29492099 -0.11819481 -0.49522066 -1316.9217 0 1317400 -1316.9217 -1316.9217 0.23819373 0.55037173 0.67229823 -0.50808877 -1316.9217 0 1317500 -1316.9217 -1316.9217 0.0039687013 0.0017561615 0.10150698 -0.09135704 -1316.9217 0 1317600 -1316.9217 -1316.9217 -0.0019923323 0.003764246 -0.008944361 -0.00079688196 -1316.9217 0 1317642 -1316.9217 -1316.9217 -0.0002328989 0.0022513273 -0.0026876749 -0.00026234902 -1316.9217 0 Loop time of 0.917905 on 1 procs for 570 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 = -1316.92077708 -1316.92172997 -1316.92172997 Force two-norm initial, final = 1.42755 6.59718e-06 Force max component initial, final = 1.36235 2.72946e-06 Final line search alpha, max atom move = 1 2.72946e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70211 | 0.70211 | 0.70211 | 0.0 | 76.49 Neigh | 0.093371 | 0.093371 | 0.093371 | 0.0 | 10.17 Comm | 0.03578 | 0.03578 | 0.03578 | 0.0 | 3.90 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.07 Other | | 0.08583 | | | 9.35 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: 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 = 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 : 1317642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317642 -1316.9454 -1316.9454 -184.34749 27.656503 -120.71295 -459.98603 -1316.9454 0 1317700 -1316.9455 -1316.9455 -11.510135 -24.339328 5.5365266 -15.727605 -1316.9455 0 1317800 -1316.9455 -1316.9455 -1.0063919 -1.973251 -0.41550089 -0.63042378 -1316.9455 0 1317900 -1316.9455 -1316.9455 0.046194835 0.095883903 -0.13919185 0.18189245 -1316.9455 0 1318000 -1316.9455 -1316.9455 0.036436592 0.040537624 0.031714313 0.037057841 -1316.9455 0 1318100 -1316.9455 -1316.9455 -0.0089586721 -0.0015830982 0.029996153 -0.055289071 -1316.9455 0 1318200 -1316.9455 -1316.9455 0.0029827202 0.0041038486 -0.0029513892 0.0077957012 -1316.9455 0 1318300 -1316.9455 -1316.9455 -0.0018886947 -0.0026758834 -0.0014084533 -0.0015817476 -1316.9455 0 1318400 -1316.9455 -1316.9455 -2.0067257e-07 9.7312457e-07 -4.3883283e-07 -1.1363094e-06 -1316.9455 0 1318464 -1316.9455 -1316.9455 1.0060832e-07 3.494593e-08 1.7668859e-07 9.0190438e-08 -1316.9455 0 Loop time of 2.42124 on 1 procs for 822 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.94541577 -1316.94550372 -1316.94550372 Force two-norm initial, final = 0.496208 3.44082e-10 Force max component initial, final = 0.46714 1.79434e-10 Final line search alpha, max atom move = 1 1.79434e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8679 | 1.8679 | 1.8679 | 0.0 | 77.15 Neigh | 0.10151 | 0.10151 | 0.10151 | 0.0 | 4.19 Comm | 0.088449 | 0.088449 | 0.088449 | 0.0 | 3.65 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.05 Other | | 0.3619 | | | 14.95 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: 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 = 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 : 1318464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318464 -1317.0726 -1317.0726 -651.3625 299.84732 -224.53086 -2029.404 -1317.0726 0 1318500 -1317.0746 -1317.0746 -97.449329 23.575295 -185.49181 -130.43148 -1317.0746 0 1318600 -1317.0748 -1317.0748 -15.063442 -13.369716 -19.006175 -12.814436 -1317.0748 0 1318700 -1317.0748 -1317.0748 -0.39570685 -0.075899926 -0.89023169 -0.22098895 -1317.0748 0 1318800 -1317.0748 -1317.0748 1.2656175 1.8926985 1.7084496 0.19570441 -1317.0748 0 1318900 -1317.0748 -1317.0748 0.24937051 0.19946131 0.28744366 0.26120654 -1317.0748 0 1318963 -1317.0748 -1317.0748 0.00045682881 -0.0062768162 0.0021429171 0.0055043856 -1317.0748 0 Loop time of 1.25849 on 1 procs for 499 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.0725583 -1317.07479765 -1317.07479765 Force two-norm initial, final = 2.17604 1.06437e-05 Force max component initial, final = 2.06092 6.37369e-06 Final line search alpha, max atom move = 1 6.37369e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84247 | 0.84247 | 0.84247 | 0.0 | 66.94 Neigh | 0.25442 | 0.25442 | 0.25442 | 0.0 | 20.22 Comm | 0.037749 | 0.037749 | 0.037749 | 0.0 | 3.00 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.06 Other | | 0.123 | | | 9.77 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: 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 = 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 : 1318963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318963 -1317.3022 -1317.3022 -1217.3235 477.08389 -397.1133 -3731.9411 -1317.3022 0 1319000 -1317.3091 -1317.3091 19.06074 -44.535412 38.170978 63.546656 -1317.3091 0 1319100 -1317.3095 -1317.3095 13.259921 -94.299895 66.558757 67.520901 -1317.3095 0 1319200 -1317.3096 -1317.3096 1.0838572 33.983444 -18.36468 -12.367193 -1317.3096 0 1319300 -1317.3096 -1317.3096 3.3135385 0.67645122 11.023204 -1.7590394 -1317.3096 0 1319400 -1317.3096 -1317.3096 -0.13695125 1.1170211 -0.76775176 -0.76012304 -1317.3096 0 1319500 -1317.3096 -1317.3096 -5.9008517e-05 0.02185011 0.028079628 -0.050106763 -1317.3096 0 1319600 -1317.3096 -1317.3096 0.0079769065 -0.0043448978 0.011493858 0.01678176 -1317.3096 0 1319700 -1317.3096 -1317.3096 6.4212123e-05 0.0015913781 5.8505875e-05 -0.0014572476 -1317.3096 0 1319800 -1317.3096 -1317.3096 -5.5413042e-08 -8.1124368e-07 6.4014284e-07 4.8617143e-09 -1317.3096 0 1319849 -1317.3096 -1317.3096 -1.1675136e-07 -1.6085439e-07 -4.5503015e-08 -1.4389668e-07 -1317.3096 0 Loop time of 1.65874 on 1 procs for 886 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.30217105 -1317.30960959 -1317.30960959 Force two-norm initial, final = 3.98368 2.30748e-10 Force max component initial, final = 3.78958 1.6331e-10 Final line search alpha, max atom move = 1 1.6331e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2234 | 1.2234 | 1.2234 | 0.0 | 73.75 Neigh | 0.21873 | 0.21873 | 0.21873 | 0.0 | 13.19 Comm | 0.062088 | 0.062088 | 0.062088 | 0.0 | 3.74 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.07 Other | | 0.1531 | | | 9.23 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: 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 = 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 : 1319849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319849 -1317.6345 -1317.6345 -1689.7678 637.95395 -552.02152 -5155.2358 -1317.6345 0 1319900 -1317.6486 -1317.6486 -25.168357 338.28284 -62.380249 -351.40767 -1317.6486 0 1320000 -1317.6496 -1317.6496 -3.5952027 0.15321226 110.89762 -121.83644 -1317.6496 0 1320100 -1317.6496 -1317.6496 -4.1759505 -9.0863655 7.5971876 -11.038673 -1317.6496 0 1320200 -1317.6496 -1317.6496 1.1232806 1.801027 0.45681995 1.1119949 -1317.6496 0 1320300 -1317.6496 -1317.6496 -0.0061324696 -0.49001747 0.044668841 0.42695122 -1317.6496 0 1320400 -1317.6496 -1317.6496 -0.0020177302 -0.0030712022 0.0094740488 -0.012456037 -1317.6496 0 1320483 -1317.6496 -1317.6496 -0.00039134145 0.0015717029 0.006934263 -0.0096799902 -1317.6496 0 Loop time of 1.20484 on 1 procs for 634 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.63452228 -1317.6496288 -1317.6496288 Force two-norm initial, final = 5.51243 1.4657e-05 Force max component initial, final = 5.23404 9.82804e-06 Final line search alpha, max atom move = 1 9.82804e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84857 | 0.84857 | 0.84857 | 0.0 | 70.43 Neigh | 0.20468 | 0.20468 | 0.20468 | 0.0 | 16.99 Comm | 0.046202 | 0.046202 | 0.046202 | 0.0 | 3.83 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.06 Other | | 0.1046 | | | 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: 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 = 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 : 1320483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320483 -1318.0683 -1318.0683 -2185.5705 744.65383 -724.28499 -6577.0804 -1318.0683 0 1320500 -1318.0897 -1318.0897 181.12725 112.50135 59.043156 371.83724 -1318.0897 0 1320600 -1318.0935 -1318.0935 41.897664 117.78637 -14.378469 22.285092 -1318.0935 0 1320700 -1318.0935 -1318.0935 -4.575137 -7.6661625 -3.1898286 -2.86942 -1318.0935 0 1320800 -1318.0935 -1318.0935 4.2749059 15.848688 -4.445284 1.4213136 -1318.0935 0 1320900 -1318.0935 -1318.0935 0.018331986 -0.10034836 0.11063423 0.044710084 -1318.0935 0 1321000 -1318.0935 -1318.0935 -0.01522645 -0.024067956 -0.035625218 0.014013824 -1318.0935 0 1321100 -1318.0935 -1318.0935 -0.01760729 -0.0026299603 -0.037786899 -0.01240501 -1318.0935 0 1321200 -1318.0935 -1318.0935 1.3887345e-06 -0.00021794153 0.0002307927 -8.6849669e-06 -1318.0935 0 1321300 -1318.0935 -1318.0935 1.2985583e-09 1.7633401e-09 -1.2928421e-07 1.3141655e-07 -1318.0935 0 1321378 -1318.0935 -1318.0935 -6.1683665e-08 -1.0851435e-07 -2.3075496e-08 -5.346115e-08 -1318.0935 0 Loop time of 1.58605 on 1 procs for 895 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.06830288 -1318.09349409 -1318.09349409 Force two-norm initial, final = 7.02902 1.53144e-10 Force max component initial, final = 6.67615 1.10113e-10 Final line search alpha, max atom move = 1 1.10113e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1987 | 1.1987 | 1.1987 | 0.0 | 75.58 Neigh | 0.17056 | 0.17056 | 0.17056 | 0.0 | 10.75 Comm | 0.056354 | 0.056354 | 0.056354 | 0.0 | 3.55 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.06 Other | | 0.1591 | | | 10.03 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 = 167 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 : 1321378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321378 -1318.5991 -1318.5991 -2549.5713 971.67522 -833.309 -7787.0801 -1318.5991 0 1321400 -1318.6311 -1318.6311 -1825.8401 -1830.8229 -2974.4485 -672.24898 -1318.6311 0 1321500 -1318.6352 -1318.6352 42.576454 93.428668 87.193313 -52.89262 -1318.6352 0 1321600 -1318.6354 -1318.6354 6.3570791 10.625683 1.2786557 7.1668982 -1318.6354 0 1321700 -1318.6354 -1318.6354 1.3173833 0.34519172 1.2923404 2.3146179 -1318.6354 0 1321800 -1318.6354 -1318.6354 -0.46137237 -0.10716007 -0.64456678 -0.63239028 -1318.6354 0 1321900 -1318.6354 -1318.6354 -0.094906411 0.018814028 -0.087787331 -0.21574593 -1318.6354 0 1322000 -1318.6354 -1318.6354 0.00031722459 -0.001315877 -0.00090776802 0.0031753188 -1318.6354 0 1322100 -1318.6354 -1318.6354 4.5408409e-07 -0.00022092708 -8.1463363e-05 0.0003037527 -1318.6354 0 1322140 -1318.6354 -1318.6354 2.8577797e-07 1.3903772e-05 1.0880731e-05 -2.3927169e-05 -1318.6354 0 Loop time of 1.58162 on 1 procs for 762 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.59910984 -1318.63538902 -1318.63538902 Force two-norm initial, final = 8.33519 3.03036e-08 Force max component initial, final = 7.90213 2.42813e-08 Final line search alpha, max atom move = 1 2.42813e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1425 | 1.1425 | 1.1425 | 0.0 | 72.24 Neigh | 0.21361 | 0.21361 | 0.21361 | 0.0 | 13.51 Comm | 0.071363 | 0.071363 | 0.071363 | 0.0 | 4.51 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.06 Other | | 0.1529 | | | 9.67 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: 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 = 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 : 1322140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322140 -1319.2134 -1319.2134 -2912.7425 1062.1465 -995.51202 -8804.8621 -1319.2134 0 1322200 -1319.2589 -1319.2589 357.24765 -186.45804 490.53289 767.6681 -1319.2589 0 1322300 -1319.2606 -1319.2606 -14.190807 27.947228 -36.619569 -33.900078 -1319.2606 0 1322400 -1319.2606 -1319.2606 3.3385674 2.0791114 4.1091316 3.8274592 -1319.2606 0 1322500 -1319.2606 -1319.2606 -0.39521421 -0.64387524 -0.68650719 0.1447398 -1319.2606 0 1322600 -1319.2606 -1319.2606 -0.20117301 -0.65731003 -0.050649759 0.10444076 -1319.2606 0 1322700 -1319.2606 -1319.2606 0.00025806158 -0.00063164988 -0.00092015229 0.0023259869 -1319.2606 0 1322800 -1319.2606 -1319.2606 -1.2023788e-05 -0.00025927084 6.7149277e-05 0.0001560502 -1319.2606 0 1322844 -1319.2606 -1319.2606 -2.9376224e-05 -0.0010738945 0.0011432098 -0.00015744399 -1319.2606 0 Loop time of 1.27114 on 1 procs for 704 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 = -1319.21343798 -1319.26059111 -1319.26059111 Force two-norm initial, final = 9.42661 1.61228e-06 Force max component initial, final = 8.93201 1.15935e-06 Final line search alpha, max atom move = 1 1.15935e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88902 | 0.88902 | 0.88902 | 0.0 | 69.94 Neigh | 0.20204 | 0.20204 | 0.20204 | 0.0 | 15.89 Comm | 0.049385 | 0.049385 | 0.049385 | 0.0 | 3.89 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.07 Other | | 0.1297 | | | 10.20 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: 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 = 170 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 : 1322844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322844 -1319.8851 -1319.8851 -3186.501 1078.4804 -1175.9932 -9461.99 -1319.8851 0 1322900 -1319.9375 -1319.9375 288.26558 783.46211 323.28323 -241.94861 -1319.9375 0 1323000 -1319.9398 -1319.9398 17.212165 -6.2480469 40.489811 17.394731 -1319.9398 0 1323100 -1319.9398 -1319.9398 -11.859374 12.953258 -0.067801258 -48.463579 -1319.9398 0 1323200 -1319.9398 -1319.9398 -0.57569802 -0.84382767 -1.9987274 1.115461 -1319.9398 0 1323300 -1319.9398 -1319.9398 0.20384526 0.11418646 0.23865568 0.25869365 -1319.9398 0 1323400 -1319.9398 -1319.9398 -0.028645008 0.025161419 0.071500897 -0.18259734 -1319.9398 0 1323500 -1319.9398 -1319.9398 -0.079123478 0.074203983 -0.24890557 -0.062668852 -1319.9398 0 1323600 -1319.9398 -1319.9398 0.011270042 0.0045327146 0.03194598 -0.0026685671 -1319.9398 0 1323700 -1319.9398 -1319.9398 0.019831874 0.02455298 0.02024131 0.014701331 -1319.9398 0 1323800 -1319.9398 -1319.9398 0.013879623 0.015768291 0.00052661013 0.025343968 -1319.9398 0 1323900 -1319.9398 -1319.9398 -7.9471527e-06 0.00010029574 -0.00026247764 0.00013834045 -1319.9398 0 1324000 -1319.9398 -1319.9398 2.9689624e-06 2.9471466e-06 3.0178977e-06 2.941843e-06 -1319.9398 0 1324100 -1319.9398 -1319.9398 3.535721e-08 2.0307071e-08 5.4262581e-08 3.1501979e-08 -1319.9398 0 1324144 -1319.9398 -1319.9398 -1.2441819e-08 -3.7783106e-08 -1.3809324e-08 1.4266974e-08 -1319.9398 0 Loop time of 2.43234 on 1 procs for 1300 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.8851444 -1319.93979277 -1319.93979277 Force two-norm initial, final = 10.1308 6.49269e-11 Force max component initial, final = 9.59505 3.82949e-11 Final line search alpha, max atom move = 1 3.82949e-11 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8628 | 1.8628 | 1.8628 | 0.0 | 76.58 Neigh | 0.25835 | 0.25835 | 0.25835 | 0.0 | 10.62 Comm | 0.096618 | 0.096618 | 0.096618 | 0.0 | 3.97 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.01 Modify | 0.0016379 | 0.0016379 | 0.0016379 | 0.0 | 0.07 Other | | 0.2126 | | | 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: 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 = 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 : 1324144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324144 -1320.5644 -1320.5644 -3096.5705 1137.4316 -1224.9202 -9202.2229 -1320.5644 0 1324200 -1320.616 -1320.616 151.88543 34.01944 201.58061 220.05623 -1320.616 0 1324300 -1320.6176 -1320.6176 -11.953082 19.330473 -21.693848 -33.495871 -1320.6176 0 1324400 -1320.6177 -1320.6177 -2.7443322 -0.064626946 -5.2009385 -2.967431 -1320.6177 0 1324500 -1320.6177 -1320.6177 1.3941461 1.8644881 1.1544579 1.1634923 -1320.6177 0 1324600 -1320.6177 -1320.6177 0.79219691 -2.4977677 3.2123028 1.6620557 -1320.6177 0 1324700 -1320.6177 -1320.6177 -0.066251185 -0.052445185 -0.062600065 -0.083708306 -1320.6177 0 1324800 -1320.6177 -1320.6177 -0.0042419867 -0.010462699 -0.00022260243 -0.002040659 -1320.6177 0 1324900 -1320.6177 -1320.6177 -9.2610914e-06 5.074204e-05 -7.0505829e-05 -8.0194854e-06 -1320.6177 0 1324940 -1320.6177 -1320.6177 -2.0531954e-07 1.9716993e-08 -2.5045186e-07 -3.8522374e-07 -1320.6177 0 Loop time of 1.84034 on 1 procs for 796 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.5644208 -1320.61766386 -1320.61766386 Force two-norm initial, final = 9.88529 4.74334e-10 Force max component initial, final = 9.32795 3.90513e-10 Final line search alpha, max atom move = 1 3.90513e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3432 | 1.3432 | 1.3432 | 0.0 | 72.99 Neigh | 0.2375 | 0.2375 | 0.2375 | 0.0 | 12.91 Comm | 0.081004 | 0.081004 | 0.081004 | 0.0 | 4.40 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.05 Other | | 0.1775 | | | 9.64 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: 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 = 204 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 : 1324940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324940 -1321.1671 -1321.1671 -2766.0376 1039.5248 -1249.2294 -8088.4082 -1321.1671 0 1325000 -1321.2066 -1321.2066 -230.58138 69.379052 -704.57715 -56.546037 -1321.2066 0 1325100 -1321.2077 -1321.2077 -40.348134 -64.933984 -44.119015 -11.991402 -1321.2077 0 1325200 -1321.2077 -1321.2077 -3.818328 -0.036395112 -5.4541575 -5.9644314 -1321.2077 0 1325300 -1321.2077 -1321.2077 0.10747476 0.15336451 -1.129573 1.2986328 -1321.2077 0 1325400 -1321.2077 -1321.2077 -1.0026296 -1.2866891 0.98569941 -2.7068989 -1321.2077 0 1325500 -1321.2077 -1321.2077 -0.044569907 -1.055601 0.44818682 0.47370451 -1321.2077 0 1325600 -1321.2077 -1321.2077 0.64802733 -0.22836978 1.0328963 1.1395555 -1321.2077 0 1325700 -1321.2077 -1321.2077 -0.0099877968 -0.037403258 0.032703478 -0.02526361 -1321.2077 0 1325800 -1321.2077 -1321.2077 0.00036721502 0.00051454513 0.00052884185 5.8258077e-05 -1321.2077 0 1325900 -1321.2077 -1321.2077 -3.3252015e-07 -1.331389e-07 -1.4580488e-07 -7.1861667e-07 -1321.2077 0 1325974 -1321.2077 -1321.2077 4.3225809e-08 -6.3316388e-09 1.7308995e-07 -3.7080879e-08 -1321.2077 0 Loop time of 1.72449 on 1 procs for 1034 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 = -1321.16712517 -1321.20769988 -1321.20769988 Force two-norm initial, final = 8.71273 1.83331e-10 Force max component initial, final = 8.19585 1.75349e-10 Final line search alpha, max atom move = 1 1.75349e-10 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2758 | 1.2758 | 1.2758 | 0.0 | 73.98 Neigh | 0.18658 | 0.18658 | 0.18658 | 0.0 | 10.82 Comm | 0.066268 | 0.066268 | 0.066268 | 0.0 | 3.84 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.0013137 | 0.0013137 | 0.0013137 | 0.0 | 0.08 Other | | 0.1942 | | | 11.26 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: 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 = 182 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325974 -1321.5801 -1321.5801 -1821.9616 960.62554 -1084.1233 -5342.3872 -1321.5801 0 1326000 -1321.5964 -1321.5964 418.75274 1720.4951 56.645819 -520.88272 -1321.5964 0 1326100 -1321.598 -1321.598 7.6621489 14.158714 26.006921 -17.179189 -1321.598 0 1326200 -1321.598 -1321.598 7.9405323 -10.198063 12.063797 21.955863 -1321.598 0 1326300 -1321.598 -1321.598 0.13162343 1.215478 0.16607534 -0.98668302 -1321.598 0 1326400 -1321.598 -1321.598 -0.011862764 -0.062053733 -0.11411459 0.14058003 -1321.598 0 1326500 -1321.598 -1321.598 0.0040602253 -0.064638206 0.088380896 -0.011562014 -1321.598 0 1326600 -1321.598 -1321.598 0.0088807349 0.015294805 0.0083053813 0.0030420184 -1321.598 0 1326700 -1321.598 -1321.598 5.783963e-05 0.0013978397 0.0010659579 -0.0022902787 -1321.598 0 1326800 -1321.598 -1321.598 8.3001632e-07 3.1381182e-07 1.2894174e-06 8.8681976e-07 -1321.598 0 1326814 -1321.598 -1321.598 2.3075038e-07 4.5535383e-07 1.0536121e-08 2.2636119e-07 -1321.598 0 Loop time of 1.8552 on 1 procs for 840 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.58005755 -1321.59799026 -1321.59799026 Force two-norm initial, final = 5.84735 5.51542e-10 Force max component initial, final = 5.41162 4.61098e-10 Final line search alpha, max atom move = 1 4.61098e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4191 | 1.4191 | 1.4191 | 0.0 | 76.49 Neigh | 0.17515 | 0.17515 | 0.17515 | 0.0 | 9.44 Comm | 0.082024 | 0.082024 | 0.082024 | 0.0 | 4.42 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.06 Other | | 0.1776 | | | 9.57 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: 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 = 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 : 1326814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326814 -1321.6835 -1321.6835 -367.44682 811.99377 -706.3442 -1207.99 -1321.6835 0 1326900 -1321.6845 -1321.6845 -3.997504 -11.873374 -5.5744199 5.4552821 -1321.6845 0 1327000 -1321.6845 -1321.6845 -1.3923252 -2.1791279 -1.2538127 -0.74403497 -1321.6845 0 1327100 -1321.6845 -1321.6845 -0.31840563 -0.31573763 -0.35314366 -0.2863356 -1321.6845 0 1327188 -1321.6845 -1321.6845 -0.012893403 -0.01268921 -0.005421028 -0.02056997 -1321.6845 0 Loop time of 0.794506 on 1 procs for 374 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.68348314 -1321.68446752 -1321.68446752 Force two-norm initial, final = 1.68442 2.98501e-05 Force max component initial, final = 1.2234 2.08327e-05 Final line search alpha, max atom move = 1 2.08327e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49548 | 0.49548 | 0.49548 | 0.0 | 62.36 Neigh | 0.18293 | 0.18293 | 0.18293 | 0.0 | 23.02 Comm | 0.052971 | 0.052971 | 0.052971 | 0.0 | 6.67 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.08 Other | | 0.06242 | | | 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: 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 = 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 : 1327188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327188 -1321.4189 -1321.4189 1295.777 472.19747 -274.89328 3690.0269 -1321.4189 0 1327200 -1321.4251 -1321.4251 8.8570348 -134.48717 6.2502632 154.80801 -1321.4251 0 1327300 -1321.4266 -1321.4266 32.038349 97.485885 28.604513 -29.975349 -1321.4266 0 1327400 -1321.4267 -1321.4267 4.1452859 -2.3262801 -6.4839457 21.246083 -1321.4267 0 1327500 -1321.4267 -1321.4267 0.99930409 0.54654411 1.4153123 1.0360558 -1321.4267 0 1327590 -1321.4267 -1321.4267 -0.29143098 0.10980941 -0.45477479 -0.52932756 -1321.4267 0 Loop time of 0.743571 on 1 procs for 402 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.41887011 -1321.42665632 -1321.42665632 Force two-norm initial, final = 3.94958 0.000800451 Force max component initial, final = 3.73694 0.00053604 Final line search alpha, max atom move = 1 0.00053604 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50663 | 0.50663 | 0.50663 | 0.0 | 68.14 Neigh | 0.14143 | 0.14143 | 0.14143 | 0.0 | 19.02 Comm | 0.030457 | 0.030457 | 0.030457 | 0.0 | 4.10 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.06 Other | | 0.06446 | | | 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: 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 = 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 : 1327590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327590 -1320.8382 -1320.8382 2879.7257 138.26786 181.7822 8319.1269 -1320.8382 0 1327600 -1320.8683 -1320.8683 361.36202 1041.7072 -7.9484598 50.32729 -1320.8683 0 1327700 -1320.8754 -1320.8754 -125.60826 -170.09456 4.1224021 -210.85261 -1320.8754 0 1327800 -1320.8756 -1320.8756 58.642183 20.74141 45.288546 109.89659 -1320.8756 0 1327900 -1320.8757 -1320.8757 -9.9874709 -10.681393 -19.881863 0.6008432 -1320.8757 0 1328000 -1320.8757 -1320.8757 0.2993015 -14.540096 1.7075239 13.730476 -1320.8757 0 1328100 -1320.8757 -1320.8757 -0.54676761 -0.48782376 -0.51600078 -0.63647829 -1320.8757 0 1328180 -1320.8757 -1320.8757 -0.06469767 -0.67603769 0.0082160486 0.47372863 -1320.8757 0 Loop time of 2.38733 on 1 procs for 590 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.83817928 -1320.87565722 -1320.87565722 Force two-norm initial, final = 8.81717 0.00093789 Force max component initial, final = 8.42601 0.000684985 Final line search alpha, max atom move = 1 0.000684985 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4602 | 1.4602 | 1.4602 | 0.0 | 61.17 Neigh | 0.59881 | 0.59881 | 0.59881 | 0.0 | 25.08 Comm | 0.1393 | 0.1393 | 0.1393 | 0.0 | 5.84 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.04 Other | | 0.188 | | | 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: 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 = 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 : 1328180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328180 -1320.073 -1320.073 3910.0135 -365.34952 505.64389 11589.746 -1320.073 0 1328200 -1320.1337 -1320.1337 -1918.3058 -330.37653 -2894.8977 -2529.6432 -1320.1337 0 1328300 -1320.142 -1320.142 67.744696 131.82822 66.837442 4.5684285 -1320.142 0 1328400 -1320.142 -1320.142 6.1862999 5.3396411 10.708807 2.5104517 -1320.142 0 1328500 -1320.142 -1320.142 -19.017059 -9.6751657 -40.315302 -7.060709 -1320.142 0 1328600 -1320.142 -1320.142 0.046446608 0.52926256 -1.0092639 0.61934114 -1320.142 0 1328700 -1320.142 -1320.142 -0.2581922 -0.32780278 -0.28235107 -0.16442275 -1320.142 0 1328800 -1320.142 -1320.142 0.088299033 0.10113389 0.12733508 0.036428122 -1320.142 0 1328900 -1320.142 -1320.142 -0.00040541425 -0.0078476083 0.0065651959 6.6169636e-05 -1320.142 0 1329000 -1320.142 -1320.142 -1.0980171e-05 6.5031661e-05 -8.6658694e-05 -1.1313481e-05 -1320.142 0 1329054 -1320.142 -1320.142 -1.1942371e-06 3.0675699e-06 -6.8733465e-06 2.2306538e-07 -1320.142 0 Loop time of 2.77715 on 1 procs for 874 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.07301646 -1320.14203539 -1320.14203539 Force two-norm initial, final = 12.287 7.79191e-09 Force max component initial, final = 11.7421 6.96609e-09 Final line search alpha, max atom move = 1 6.96609e-09 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8833 | 1.8833 | 1.8833 | 0.0 | 67.82 Neigh | 0.44715 | 0.44715 | 0.44715 | 0.0 | 16.10 Comm | 0.20635 | 0.20635 | 0.20635 | 0.0 | 7.43 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.05 Other | | 0.2387 | | | 8.60 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: 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 = 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 : 1329054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329054 -1319.252 -1319.252 4418.413 -555.01428 686.445 13123.808 -1319.252 0 1329100 -1319.3342 -1319.3342 -652.19848 99.334629 -976.8085 -1079.1216 -1319.3342 0 1329200 -1319.3377 -1319.3377 -2.6986256 -2.345976 -29.870657 24.120757 -1319.3377 0 1329300 -1319.3377 -1319.3377 -6.2749066 -8.0110756 -4.9177731 -5.8958711 -1319.3377 0 1329400 -1319.3377 -1319.3377 0.20113234 1.8902469 -0.89426361 -0.39258625 -1319.3377 0 1329500 -1319.3377 -1319.3377 0.10597708 -0.41245511 0.25550233 0.47488402 -1319.3377 0 1329600 -1319.3377 -1319.3377 0.017487105 -0.06959037 0.24339291 -0.12134122 -1319.3377 0 1329668 -1319.3377 -1319.3377 0.0052508202 -0.025415254 0.0078992569 0.033268457 -1319.3377 0 Loop time of 1.46469 on 1 procs for 614 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.25197311 -1319.33771615 -1319.33771615 Force two-norm initial, final = 13.9168 6.84119e-05 Force max component initial, final = 13.3016 3.37169e-05 Final line search alpha, max atom move = 1 3.37169e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.04 | 1.04 | 1.04 | 0.0 | 71.00 Neigh | 0.22947 | 0.22947 | 0.22947 | 0.0 | 15.67 Comm | 0.046165 | 0.046165 | 0.046165 | 0.0 | 3.15 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.05 Other | | 0.1481 | | | 10.11 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: 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 = 151 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 : 1329668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329668 -1318.4603 -1318.4603 4361.196 -826.69057 728.04039 13182.238 -1318.4603 0 1329700 -1318.5397 -1318.5397 -478.5429 390.77217 -2303.0016 476.60072 -1318.5397 0 1329800 -1318.5454 -1318.5454 -4.4012006 -5.9335846 17.364437 -24.634455 -1318.5454 0 1329900 -1318.5455 -1318.5455 5.6325195 13.701737 19.602523 -16.406701 -1318.5455 0 1330000 -1318.5455 -1318.5455 -2.0813189 1.924832 -3.1167591 -5.0520297 -1318.5455 0 1330100 -1318.5455 -1318.5455 -0.94524563 -1.4019594 0.64719597 -2.0809734 -1318.5455 0 1330200 -1318.5455 -1318.5455 -0.32342973 0.36831136 -1.0423641 -0.29623645 -1318.5455 0 1330300 -1318.5455 -1318.5455 -0.077422402 0.3297166 -0.43499343 -0.12699037 -1318.5455 0 1330400 -1318.5455 -1318.5455 -0.10629118 -0.11715154 -0.047445049 -0.15427695 -1318.5455 0 1330463 -1318.5455 -1318.5455 0.01023082 -0.039596557 -0.061557003 0.13184602 -1318.5455 0 Loop time of 1.54675 on 1 procs for 795 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 = -1318.46031088 -1318.54553676 -1318.54553676 Force two-norm initial, final = 13.9901 0.000153359 Force max component initial, final = 13.367 0.000133687 Final line search alpha, max atom move = 1 0.000133687 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.091 | 1.091 | 1.091 | 0.0 | 70.53 Neigh | 0.23652 | 0.23652 | 0.23652 | 0.0 | 15.29 Comm | 0.059794 | 0.059794 | 0.059794 | 0.0 | 3.87 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.07 Other | | 0.1581 | | | 10.22 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: 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 = 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 : 1330463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330463 -1318.9003 -1318.9003 -1789.7074 -388.56399 435.19881 -5415.757 -1318.9003 0 1330500 -1318.9164 -1318.9164 -147.81219 -108.70858 -182.48925 -152.23875 -1318.9164 0 1330600 -1318.9174 -1318.9174 -6.4311373 -78.62326 -60.551601 119.88145 -1318.9174 0 1330700 -1318.9174 -1318.9174 -3.1331793 -0.36886276 -6.1288025 -2.9018726 -1318.9174 0 1330800 -1318.9174 -1318.9174 -0.66411301 -3.855009 1.021374 0.841296 -1318.9174 0 1330900 -1318.9174 -1318.9174 -0.098666046 -0.11077637 -0.047202928 -0.13801884 -1318.9174 0 1331000 -1318.9174 -1318.9174 -0.0083735278 -0.0091473644 -0.0056247574 -0.010348462 -1318.9174 0 1331026 -1318.9174 -1318.9174 -0.019278442 -0.035126459 0.0062257304 -0.028934599 -1318.9174 0 Loop time of 1.12095 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 = -1318.90030067 -1318.91744765 -1318.91744765 Force two-norm initial, final = 5.7574 4.70138e-05 Force max component initial, final = 5.49423 3.56278e-05 Final line search alpha, max atom move = 1 3.56278e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78236 | 0.78236 | 0.78236 | 0.0 | 69.79 Neigh | 0.18542 | 0.18542 | 0.18542 | 0.0 | 16.54 Comm | 0.0468 | 0.0468 | 0.0468 | 0.0 | 4.18 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.07 Other | | 0.1053 | | | 9.40 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: 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 = 154 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 : 1331026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331026 -1318.1261 -1318.1261 3979.2517 -1042.6369 893.78263 12086.609 -1318.1261 0 1331100 -1318.196 -1318.196 -428.99919 -941.11832 -28.938866 -316.94039 -1318.196 0 1331200 -1318.1977 -1318.1977 -33.360365 51.331358 -50.068803 -101.34365 -1318.1977 0 1331300 -1318.1977 -1318.1977 5.0315574 5.4229811 5.429297 4.242394 -1318.1977 0 1331400 -1318.1977 -1318.1977 -0.67686491 3.1831394 -4.3404323 -0.8733019 -1318.1977 0 1331500 -1318.1977 -1318.1977 0.19119104 0.71837061 -0.48389316 0.33909565 -1318.1977 0 1331600 -1318.1977 -1318.1977 -0.080796305 0.1072714 -0.41165495 0.06199463 -1318.1977 0 1331700 -1318.1977 -1318.1977 -0.0025285829 0.15001996 -0.12897268 -0.028633031 -1318.1977 0 1331800 -1318.1977 -1318.1977 -0.00078957241 -0.0011302683 -0.00010694617 -0.0011315027 -1318.1977 0 1331885 -1318.1977 -1318.1977 1.5262803e-05 0.00026777498 -0.00014699777 -7.4988805e-05 -1318.1977 0 Loop time of 1.67463 on 1 procs for 859 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 = -1318.12611279 -1318.19772296 -1318.19772296 Force two-norm initial, final = 12.8536 4.99515e-07 Force max component initial, final = 12.259 2.71741e-07 Final line search alpha, max atom move = 1 2.71741e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1932 | 1.1932 | 1.1932 | 0.0 | 71.25 Neigh | 0.25377 | 0.25377 | 0.25377 | 0.0 | 15.15 Comm | 0.068465 | 0.068465 | 0.068465 | 0.0 | 4.09 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.08 Other | | 0.1577 | | | 9.42 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: 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 = 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 : 1331885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331885 -1317.5033 -1317.5033 3496.5791 -1041.9886 768.91621 10762.81 -1317.5033 0 1331900 -1317.5515 -1317.5515 -3305.5643 -974.95641 -6935.9629 -2005.7735 -1317.5515 0 1332000 -1317.5602 -1317.5602 4.1031994 30.337353 -38.334604 20.306849 -1317.5602 0 1332100 -1317.5603 -1317.5603 2.6150611 9.2606729 -0.98827155 -0.42721795 -1317.5603 0 1332200 -1317.5603 -1317.5603 4.3788548 11.907785 2.7951728 -1.5663931 -1317.5603 0 1332300 -1317.5603 -1317.5603 -0.64730593 -3.7118944 1.4701289 0.29984774 -1317.5603 0 1332400 -1317.5603 -1317.5603 0.026295885 -0.46923379 0.30591444 0.242207 -1317.5603 0 1332500 -1317.5603 -1317.5603 -0.061337917 -0.05102911 -0.050052126 -0.082932515 -1317.5603 0 1332600 -1317.5603 -1317.5603 -0.015950739 -0.080931063 -0.018811658 0.051890503 -1317.5603 0 1332677 -1317.5603 -1317.5603 -0.016234064 -0.012056721 -0.01621211 -0.02043336 -1317.5603 0 Loop time of 1.98348 on 1 procs for 792 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.50329134 -1317.56033584 -1317.56033584 Force two-norm initial, final = 11.4552 2.93507e-05 Force max component initial, final = 10.9212 2.07335e-05 Final line search alpha, max atom move = 1 2.07335e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4081 | 1.4081 | 1.4081 | 0.0 | 70.99 Neigh | 0.32298 | 0.32298 | 0.32298 | 0.0 | 16.28 Comm | 0.091686 | 0.091686 | 0.091686 | 0.0 | 4.62 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.05 Other | | 0.1595 | | | 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: 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 = 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 : 1332677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332677 -1316.9785 -1316.9785 3011.7642 -871.27846 658.78306 9247.7879 -1316.9785 0 1332700 -1317.0162 -1317.0162 374.24766 908.11032 141.16667 73.46599 -1317.0162 0 1332800 -1317.0204 -1317.0204 -18.413086 -64.777476 24.618244 -15.080026 -1317.0204 0 1332900 -1317.0205 -1317.0205 -25.680004 -34.723059 -49.051734 6.7347814 -1317.0205 0 1333000 -1317.0205 -1317.0205 1.3376557 1.5387137 2.4724531 0.0018002022 -1317.0205 0 1333100 -1317.0205 -1317.0205 0.56963114 0.46935481 0.55477362 0.68476499 -1317.0205 0 1333200 -1317.0205 -1317.0205 0.17722652 0.021273177 0.32350239 0.18690399 -1317.0205 0 1333300 -1317.0205 -1317.0205 0.024762546 -0.028401362 0.050727101 0.051961901 -1317.0205 0 1333400 -1317.0205 -1317.0205 9.8056986e-06 -0.00012646113 -7.9534192e-05 0.00023541241 -1317.0205 0 1333417 -1317.0205 -1317.0205 -0.0047426936 -0.0024931449 -0.0046497448 -0.0070851911 -1317.0205 0 Loop time of 1.45852 on 1 procs for 740 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.97850499 -1317.02050695 -1317.02050695 Force two-norm initial, final = 9.83267 9.02326e-06 Force max component initial, final = 9.38759 7.19221e-06 Final line search alpha, max atom move = 1 7.19221e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0589 | 1.0589 | 1.0589 | 0.0 | 72.60 Neigh | 0.20683 | 0.20683 | 0.20683 | 0.0 | 14.18 Comm | 0.067494 | 0.067494 | 0.067494 | 0.0 | 4.63 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.07 Other | | 0.124 | | | 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: 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 = 183 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 : 1333417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333417 -1316.556 -1316.556 2433.2157 -767.70683 520.53524 7546.8187 -1316.556 0 1333500 -1316.5838 -1316.5838 4.8036246 25.798193 53.087319 -64.474638 -1316.5838 0 1333600 -1316.584 -1316.584 -12.204139 7.3490984 -9.2779653 -34.683551 -1316.584 0 1333700 -1316.584 -1316.584 2.8092349 5.5536784 3.6869257 -0.81289932 -1316.584 0 1333800 -1316.584 -1316.584 -5.5798298 5.7218906 -11.065338 -11.396041 -1316.584 0 1333900 -1316.584 -1316.584 -0.033451102 -0.011271245 -0.011375699 -0.077706361 -1316.584 0 1334000 -1316.584 -1316.584 0.083831595 0.10478145 0.055392317 0.091321015 -1316.584 0 1334100 -1316.584 -1316.584 0.0041858035 0.0066161311 0.0047320792 0.0012092001 -1316.584 0 1334200 -1316.584 -1316.584 0.00024144551 0.00024611372 0.00022923836 0.00024898446 -1316.584 0 1334279 -1316.584 -1316.584 -5.8750563e-07 -3.8606591e-07 -7.757227e-07 -6.0072828e-07 -1316.584 0 Loop time of 1.5854 on 1 procs for 862 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 = -1316.55604453 -1316.58401192 -1316.58401192 Force two-norm initial, final = 8.02279 1.08305e-09 Force max component initial, final = 7.66364 7.8794e-10 Final line search alpha, max atom move = 1 7.8794e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1633 | 1.1633 | 1.1633 | 0.0 | 73.38 Neigh | 0.20248 | 0.20248 | 0.20248 | 0.0 | 12.77 Comm | 0.076918 | 0.076918 | 0.076918 | 0.0 | 4.85 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.08 Other | | 0.1412 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 1334279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334279 -1316.2353 -1316.2353 1816.7312 -632.11762 379.83808 5702.4732 -1316.2353 0 1334300 -1316.2499 -1316.2499 -132.92668 -112.19399 -222.61604 -63.970005 -1316.2499 0 1334400 -1316.2516 -1316.2516 -13.394263 -67.241518 66.205632 -39.146904 -1316.2516 0 1334500 -1316.2516 -1316.2516 0.99195357 -3.7307114 4.9111421 1.7954301 -1316.2516 0 1334600 -1316.2517 -1316.2517 -0.80563664 -0.83285379 -1.0195901 -0.56446607 -1316.2517 0 1334700 -1316.2517 -1316.2517 1.1886679 3.4081519 0.01662036 0.14123136 -1316.2517 0 1334800 -1316.2517 -1316.2517 0.046760988 -0.44218032 0.5799197 0.0025435839 -1316.2517 0 1334823 -1316.2517 -1316.2517 0.44089102 0.66675845 0.087638291 0.56827631 -1316.2517 0 Loop time of 1.07331 on 1 procs for 544 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 = -1316.23533227 -1316.25165088 -1316.25165088 Force two-norm initial, final = 6.06779 0.000965504 Force max component initial, final = 5.79246 0.00067745 Final line search alpha, max atom move = 1 0.00067745 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7464 | 0.7464 | 0.7464 | 0.0 | 69.54 Neigh | 0.18463 | 0.18463 | 0.18463 | 0.0 | 17.20 Comm | 0.04124 | 0.04124 | 0.04124 | 0.0 | 3.84 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.07 Other | | 0.1002 | | | 9.33 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: 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 = 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 : 1334823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334823 -1316.0144 -1316.0144 1221.084 -503.32445 259.94177 3906.6347 -1316.0144 0 1334900 -1316.0222 -1316.0222 -5.4999805 -104.02417 -27.989724 115.51396 -1316.0222 0 1335000 -1316.0222 -1316.0222 21.070778 22.890216 20.500805 19.821312 -1316.0222 0 1335100 -1316.0222 -1316.0222 1.9975201 3.6016155 1.4097898 0.98115503 -1316.0222 0 1335200 -1316.0222 -1316.0222 1.9200139 2.8879047 1.3484661 1.5236709 -1316.0222 0 1335300 -1316.0222 -1316.0222 0.11183386 -0.0022692769 0.18180312 0.15596773 -1316.0222 0 1335400 -1316.0222 -1316.0222 -0.20781081 -0.30409204 -0.21128846 -0.10805193 -1316.0222 0 1335500 -1316.0222 -1316.0222 -0.0061108006 -0.10114023 0.044582686 0.038225146 -1316.0222 0 1335600 -1316.0222 -1316.0222 -0.0084499714 -0.025764004 -0.0079916201 0.00840571 -1316.0222 0 1335700 -1316.0222 -1316.0222 -8.5985804e-06 0.00010030197 -0.00016515842 3.9060704e-05 -1316.0222 0 1335790 -1316.0222 -1316.0222 3.2781712e-07 2.7630052e-07 3.849383e-07 3.2221253e-07 -1316.0222 0 Loop time of 1.81975 on 1 procs for 967 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.01442455 -1316.02222198 -1316.02222198 Force two-norm initial, final = 4.16502 7.35892e-10 Force max component initial, final = 3.96918 3.91157e-10 Final line search alpha, max atom move = 1 3.91157e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3778 | 1.3778 | 1.3778 | 0.0 | 75.72 Neigh | 0.17307 | 0.17307 | 0.17307 | 0.0 | 9.51 Comm | 0.10993 | 0.10993 | 0.10993 | 0.0 | 6.04 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.07 Other | | 0.1574 | | | 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: 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 = 162 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335790 -1315.8922 -1315.8922 733.5994 -178.856 163.54596 2216.1082 -1315.8922 0 1335800 -1315.8942 -1315.8942 -85.866518 335.94972 24.179942 -617.72922 -1315.8942 0 1335900 -1315.8947 -1315.8947 -0.91419057 4.2030682 2.0328393 -8.9784792 -1315.8947 0 1336000 -1315.8947 -1315.8947 -1.2099336 -1.3040197 -1.2469862 -1.0787949 -1315.8947 0 1336100 -1315.8947 -1315.8947 0.045730684 -0.43770531 -0.87293524 1.4478326 -1315.8947 0 1336200 -1315.8947 -1315.8947 0.021225587 -0.069719308 -0.01514715 0.14854322 -1315.8947 0 1336300 -1315.8947 -1315.8947 0.15203975 0.38740211 0.35663262 -0.28791547 -1315.8947 0 1336400 -1315.8947 -1315.8947 0.0067185729 0.003300696 0.0083534616 0.0085015613 -1315.8947 0 1336407 -1315.8947 -1315.8947 0.00020922929 -0.00039935822 0.0047778988 -0.0037508527 -1315.8947 0 Loop time of 1.19429 on 1 procs for 617 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.89220719 -1315.89468789 -1315.89468789 Force two-norm initial, final = 2.34959 1.28581e-05 Force max component initial, final = 2.25194 4.85558e-06 Final line search alpha, max atom move = 1 4.85558e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86325 | 0.86325 | 0.86325 | 0.0 | 72.28 Neigh | 0.16958 | 0.16958 | 0.16958 | 0.0 | 14.20 Comm | 0.043118 | 0.043118 | 0.043118 | 0.0 | 3.61 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.07 Other | | 0.1174 | | | 9.83 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: 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 = 120 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336407 -1315.8672 -1315.8672 115.86305 -89.667098 21.264958 415.9913 -1315.8672 0 1336500 -1315.8673 -1315.8673 -6.0154499 -13.740401 -0.8662921 -3.4396569 -1315.8673 0 1336600 -1315.8673 -1315.8673 0.82170294 2.2384877 0.32754695 -0.10092587 -1315.8673 0 1336700 -1315.8673 -1315.8673 0.36298729 1.0063998 0.55767424 -0.47511219 -1315.8673 0 1336800 -1315.8673 -1315.8673 -0.013547928 -0.040523426 0.038619763 -0.03874012 -1315.8673 0 1336900 -1315.8673 -1315.8673 -0.00030124699 0.0011712272 -1.7311633e-05 -0.0020576565 -1315.8673 0 1336998 -1315.8673 -1315.8673 -0.00028161679 0.00057488559 -0.00098859439 -0.00043114157 -1315.8673 0 Loop time of 0.989175 on 1 procs for 591 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 = -1315.86722812 -1315.86733317 -1315.86733317 Force two-norm initial, final = 0.452349 2.2467e-06 Force max component initial, final = 0.422757 1.00469e-06 Final line search alpha, max atom move = 1 1.00469e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79901 | 0.79901 | 0.79901 | 0.0 | 80.78 Neigh | 0.057092 | 0.057092 | 0.057092 | 0.0 | 5.77 Comm | 0.036719 | 0.036719 | 0.036719 | 0.0 | 3.71 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.08 Other | | 0.09546 | | | 9.65 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: 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 = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336998 -1315.9402 -1315.9402 -341.74961 205.41709 -56.790623 -1173.8753 -1315.9402 0 1337000 -1315.9402 -1315.9402 -193.88903 -290.91119 -256.82027 -33.935625 -1315.9402 0 1337100 -1315.9409 -1315.9409 -62.013658 -114.88993 -48.997633 -22.153411 -1315.9409 0 1337200 -1315.9409 -1315.9409 3.0616133 0.51741636 4.0661664 4.6012572 -1315.9409 0 1337300 -1315.9409 -1315.9409 1.260007 -1.1788884 4.0330433 0.9258661 -1315.9409 0 1337400 -1315.9409 -1315.9409 0.14973917 0.054945068 0.29332992 0.10094252 -1315.9409 0 1337472 -1315.9409 -1315.9409 -0.032638139 -0.13291717 0.0050624723 0.029940285 -1315.9409 0 Loop time of 0.792556 on 1 procs for 474 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 = -1315.94016509 -1315.94091629 -1315.94091629 Force two-norm initial, final = 1.25911 0.000139296 Force max component initial, final = 1.19299 0.000135074 Final line search alpha, max atom move = 1 0.000135074 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60299 | 0.60299 | 0.60299 | 0.0 | 76.08 Neigh | 0.082438 | 0.082438 | 0.082438 | 0.0 | 10.40 Comm | 0.031446 | 0.031446 | 0.031446 | 0.0 | 3.97 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.08 Other | | 0.0749 | | | 9.45 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: 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 = 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 : 1337472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337472 -1316.1107 -1316.1107 -889.78564 336.92585 -188.64066 -2817.6421 -1316.1107 0 1337500 -1316.1146 -1316.1146 273.11842 306.27433 179.38301 333.69792 -1316.1146 0 1337600 -1316.115 -1316.115 -23.744399 -46.616713 -12.478692 -12.137793 -1316.115 0 1337700 -1316.115 -1316.115 -1.7358042 -18.695458 0.66475133 12.823294 -1316.115 0 1337800 -1316.115 -1316.115 0.092871065 1.3388411 0.16923065 -1.2294586 -1316.115 0 1337900 -1316.115 -1316.115 0.077675223 0.088545346 0.059528082 0.084952242 -1316.115 0 1338000 -1316.115 -1316.115 -0.0014375491 0.0018653566 -0.0035628112 -0.0026151929 -1316.115 0 1338100 -1316.115 -1316.115 4.4384729e-05 5.1529283e-05 3.9005058e-05 4.2619846e-05 -1316.115 0 1338178 -1316.115 -1316.115 2.5680605e-05 2.6187497e-05 2.5869137e-05 2.498518e-05 -1316.115 0 Loop time of 1.36361 on 1 procs for 706 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 = -1316.11067154 -1316.11499441 -1316.11499441 Force two-norm initial, final = 2.9996 4.53316e-08 Force max component initial, final = 2.86338 2.66091e-08 Final line search alpha, max atom move = 1 2.66091e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0429 | 1.0429 | 1.0429 | 0.0 | 76.48 Neigh | 0.12099 | 0.12099 | 0.12099 | 0.0 | 8.87 Comm | 0.046198 | 0.046198 | 0.046198 | 0.0 | 3.39 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.07 Other | | 0.1524 | | | 11.18 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 1338178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338178 -1316.3801 -1316.3801 -1404.7536 468.76415 -295.05838 -4387.9665 -1316.3801 0 1338200 -1316.3894 -1316.3894 -275.08608 -404.38615 444.12369 -864.99579 -1316.3894 0 1338300 -1316.3907 -1316.3907 11.666719 48.387882 -27.634098 14.246372 -1316.3907 0 1338400 -1316.3908 -1316.3908 -1.9309304 -1.0263447 -0.27165085 -4.4947957 -1316.3908 0 1338500 -1316.3908 -1316.3908 -0.78651448 -2.7410005 -0.70338243 1.0848395 -1316.3908 0 1338600 -1316.3908 -1316.3908 0.24124239 0.19003167 -0.07729279 0.61098829 -1316.3908 0 1338700 -1316.3908 -1316.3908 0.61205895 1.3814985 0.39717581 0.057502512 -1316.3908 0 1338800 -1316.3908 -1316.3908 0.1360704 0.098450511 0.27900503 0.030755657 -1316.3908 0 1338900 -1316.3908 -1316.3908 -0.0079107143 -0.059486827 0.0089051968 0.026849487 -1316.3908 0 1339000 -1316.3908 -1316.3908 0.0058303861 -0.0016221061 0.0091539204 0.0099593439 -1316.3908 0 1339032 -1316.3908 -1316.3908 0.00022298054 0.0004718278 0.00067315346 -0.00047603965 -1316.3908 0 Loop time of 1.50209 on 1 procs for 854 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.38010245 -1316.39080538 -1316.39080538 Force two-norm initial, final = 4.66593 1.01971e-06 Force max component initial, final = 4.45866 6.83881e-07 Final line search alpha, max atom move = 1 6.83881e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.11 | 1.11 | 1.11 | 0.0 | 73.90 Neigh | 0.19495 | 0.19495 | 0.19495 | 0.0 | 12.98 Comm | 0.058661 | 0.058661 | 0.058661 | 0.0 | 3.91 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.08 Other | | 0.137 | | | 9.12 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: 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 = 162 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 : 1339032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339032 -1316.7504 -1316.7504 -1927.9816 589.30519 -428.45514 -5944.795 -1316.7504 0 1339100 -1316.7697 -1316.7697 -51.652433 -64.702891 -44.396221 -45.858187 -1316.7697 0 1339200 -1316.7702 -1316.7702 4.4447569 2.2298248 9.7891931 1.3152529 -1316.7702 0 1339300 -1316.7702 -1316.7702 -2.2514684 1.7265088 -14.144856 5.6639415 -1316.7702 0 1339400 -1316.7702 -1316.7702 -2.0868413 2.1083505 -5.2027446 -3.1661298 -1316.7702 0 1339500 -1316.7702 -1316.7702 0.055634828 -0.012693795 0.099631785 0.079966495 -1316.7702 0 1339600 -1316.7702 -1316.7702 -0.00045250335 0.0085483142 -0.015322688 0.005416864 -1316.7702 0 1339700 -1316.7702 -1316.7702 -2.5235312e-05 -9.1951155e-05 -0.00024585942 0.00026210464 -1316.7702 0 1339800 -1316.7702 -1316.7702 -2.0376397e-07 6.0465889e-06 -4.6881704e-06 -1.9697104e-06 -1316.7702 0 1339820 -1316.7702 -1316.7702 3.6647523e-08 4.4347099e-07 -8.4259351e-08 -2.4926907e-07 -1316.7702 0 Loop time of 1.40812 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 = -1316.75035153 -1316.77021504 -1316.77021504 Force two-norm initial, final = 6.31666 5.35979e-10 Force max component initial, final = 6.03943 4.504e-10 Final line search alpha, max atom move = 1 4.504e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0048 | 1.0048 | 1.0048 | 0.0 | 71.36 Neigh | 0.21961 | 0.21961 | 0.21961 | 0.0 | 15.60 Comm | 0.057454 | 0.057454 | 0.057454 | 0.0 | 4.08 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.07 Other | | 0.125 | | | 8.87 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: 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 = 206 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 : 1339820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339820 -1317.2225 -1317.2225 -2411.0685 687.05429 -525.44863 -7394.8113 -1317.2225 0 1339900 -1317.253 -1317.253 42.327764 110.32508 -27.127317 43.785529 -1317.253 0 1340000 -1317.2539 -1317.2539 -7.2179292 -7.0559345 -10.037013 -4.5608398 -1317.2539 0 1340100 -1317.2539 -1317.2539 -5.8435667 -27.97138 10.994768 -0.55408777 -1317.2539 0 1340200 -1317.2539 -1317.2539 -2.0672746 -1.135754 -0.98958642 -4.0764834 -1317.2539 0 1340300 -1317.2539 -1317.2539 0.33342852 0.0024341934 0.90626683 0.091584548 -1317.2539 0 1340400 -1317.2539 -1317.2539 -0.018679708 -0.063957386 0.007435755 0.00048250714 -1317.2539 0 1340500 -1317.2539 -1317.2539 -0.018651073 -0.031238016 -0.015937562 -0.0087776402 -1317.2539 0 1340600 -1317.2539 -1317.2539 -1.9430463e-05 -0.00016592636 -0.00012376221 0.00023139718 -1317.2539 0 1340630 -1317.2539 -1317.2539 -1.0568964e-05 -4.9458031e-06 -9.6353604e-06 -1.7125729e-05 -1317.2539 0 Loop time of 1.52292 on 1 procs for 810 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.22249532 -1317.25391593 -1317.25391593 Force two-norm initial, final = 7.85388 2.31152e-08 Force max component initial, final = 7.51057 1.7394e-08 Final line search alpha, max atom move = 1 1.7394e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0892 | 1.0892 | 1.0892 | 0.0 | 71.52 Neigh | 0.21718 | 0.21718 | 0.21718 | 0.0 | 14.26 Comm | 0.055022 | 0.055022 | 0.055022 | 0.0 | 3.61 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.07 Other | | 0.1603 | | | 10.52 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: 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 = 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 : 1340630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340630 -1317.7952 -1317.7952 -2808.7423 802.38611 -599.95953 -8628.6534 -1317.7952 0 1340700 -1317.8381 -1317.8381 -120.14373 -161.08759 -119.76823 -79.575374 -1317.8381 0 1340800 -1317.8393 -1317.8393 -2.7849518 -13.233915 -116.83723 121.71629 -1317.8393 0 1340900 -1317.8393 -1317.8393 9.3692255 15.565684 8.3471191 4.1948732 -1317.8393 0 1341000 -1317.8393 -1317.8393 -1.5841481 -0.86888548 -1.8759163 -2.0076424 -1317.8393 0 1341100 -1317.8393 -1317.8393 -0.14974755 0.43096811 -0.17760116 -0.7026096 -1317.8393 0 1341200 -1317.8393 -1317.8393 -0.0014980719 -0.0089588611 -0.0078425356 0.012307181 -1317.8393 0 1341300 -1317.8393 -1317.8393 -0.00027628052 6.9374885e-05 -0.00049740331 -0.00040081314 -1317.8393 0 1341400 -1317.8393 -1317.8393 3.148627e-07 2.9381625e-06 -3.0967282e-06 1.1031538e-06 -1317.8393 0 1341447 -1317.8393 -1317.8393 2.8296612e-07 -1.7787097e-08 9.0673849e-07 -4.0053019e-08 -1317.8393 0 Loop time of 1.46701 on 1 procs for 817 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 = -1317.79518484 -1317.83930755 -1317.83930755 Force two-norm initial, final = 9.1713 9.23572e-10 Force max component initial, final = 8.76087 9.20325e-10 Final line search alpha, max atom move = 1 9.20325e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0741 | 1.0741 | 1.0741 | 0.0 | 73.21 Neigh | 0.1957 | 0.1957 | 0.1957 | 0.0 | 13.34 Comm | 0.059008 | 0.059008 | 0.059008 | 0.0 | 4.02 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.08 Other | | 0.1369 | | | 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: 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 = 172 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 : 1341447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341447 -1318.4589 -1318.4589 -3182.8493 835.71703 -681.63103 -9702.6338 -1318.4589 0 1341500 -1318.5131 -1318.5131 -117.76545 45.023945 107.55154 -505.87184 -1318.5131 0 1341600 -1318.5158 -1318.5158 -67.102178 -99.179 -66.302551 -35.824981 -1318.5158 0 1341700 -1318.5159 -1318.5159 -1.2218533 -11.05296 -1.7645573 9.1519579 -1318.5159 0 1341800 -1318.5159 -1318.5159 3.4038454 8.0380927 -5.9966442 8.1700878 -1318.5159 0 1341900 -1318.5159 -1318.5159 -1.0312568 -2.1754649 -2.4187201 1.5004147 -1318.5159 0 1342000 -1318.5159 -1318.5159 -0.28339012 -0.35850923 -0.78156307 0.28990194 -1318.5159 0 1342100 -1318.5159 -1318.5159 -0.05239194 -0.14620787 0.50999636 -0.52096431 -1318.5159 0 1342200 -1318.5159 -1318.5159 -0.010530618 -0.01059462 -0.0071843283 -0.013812904 -1318.5159 0 1342300 -1318.5159 -1318.5159 0.063541197 0.090353839 0.067330377 0.032939375 -1318.5159 0 1342309 -1318.5159 -1318.5159 -0.00039937644 0.0051849417 0.011749948 -0.018133019 -1318.5159 0 Loop time of 1.59442 on 1 procs for 862 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.45885264 -1318.51593865 -1318.51593865 Force two-norm initial, final = 10.3115 3.85091e-05 Force max component initial, final = 9.8476 1.84045e-05 Final line search alpha, max atom move = 1 1.84045e-05 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1259 | 1.1259 | 1.1259 | 0.0 | 70.62 Neigh | 0.25773 | 0.25773 | 0.25773 | 0.0 | 16.16 Comm | 0.065995 | 0.065995 | 0.065995 | 0.0 | 4.14 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.02 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.07 Other | | 0.1433 | | | 8.99 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: 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 = 234 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 : 1342309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342309 -1319.1949 -1319.1949 -3446.6249 807.65913 -762.56915 -10384.965 -1319.1949 0 1342400 -1319.2611 -1319.2611 128.95262 -36.700833 173.97357 249.58513 -1319.2611 0 1342500 -1319.2619 -1319.2619 -40.158036 -18.784175 -64.613726 -37.076207 -1319.2619 0 1342600 -1319.262 -1319.262 8.3280124 6.9800573 10.628027 7.3759529 -1319.262 0 1342700 -1319.262 -1319.262 0.28688411 0.9849099 0.54970066 -0.67395822 -1319.262 0 1342800 -1319.262 -1319.262 -0.55291996 0.030814813 -0.77403658 -0.91553811 -1319.262 0 1342900 -1319.262 -1319.262 0.071962641 0.79423557 -0.03904314 -0.53930451 -1319.262 0 1343000 -1319.262 -1319.262 -0.17122554 -0.12242074 -0.32788425 -0.063371615 -1319.262 0 1343032 -1319.262 -1319.262 0.014268635 0.022259621 0.02000705 0.00053923575 -1319.262 0 Loop time of 1.34611 on 1 procs for 723 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 = -1319.19490741 -1319.26196027 -1319.26196027 Force two-norm initial, final = 11.0394 6.02429e-05 Force max component initial, final = 10.5357 2.25701e-05 Final line search alpha, max atom move = 1 2.25701e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95029 | 0.95029 | 0.95029 | 0.0 | 70.60 Neigh | 0.21857 | 0.21857 | 0.21857 | 0.0 | 16.24 Comm | 0.055997 | 0.055997 | 0.055997 | 0.0 | 4.16 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.08 Other | | 0.12 | | | 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: 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 = 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 : 1343032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343032 -1319.9626 -1319.9626 -3471.4687 746.74764 -702.75775 -10458.396 -1319.9626 0 1343100 -1320.0308 -1320.0308 662.40104 925.33995 453.56674 608.29643 -1320.0308 0 1343200 -1320.0321 -1320.0321 10.637907 92.349774 -71.259176 10.823122 -1320.0321 0 1343300 -1320.0321 -1320.0321 6.7468601 21.600214 9.5321931 -10.891827 -1320.0321 0 1343400 -1320.0321 -1320.0321 0.17637502 -0.13329508 1.2507403 -0.58832017 -1320.0321 0 1343500 -1320.0321 -1320.0321 0.57027495 1.2888222 -0.17814529 0.60014796 -1320.0321 0 1343600 -1320.0321 -1320.0321 0.043597921 -0.099676398 0.12846318 0.10200698 -1320.0321 0 1343637 -1320.0321 -1320.0321 -0.017998462 0.0039796321 -0.013913286 -0.044061733 -1320.0321 0 Loop time of 1.35301 on 1 procs for 605 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.96263178 -1320.03211173 -1320.03211173 Force two-norm initial, final = 11.1159 4.86127e-05 Force max component initial, final = 10.6054 4.46839e-05 Final line search alpha, max atom move = 1 4.46839e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89179 | 0.89179 | 0.89179 | 0.0 | 65.91 Neigh | 0.31161 | 0.31161 | 0.31161 | 0.0 | 23.03 Comm | 0.048628 | 0.048628 | 0.048628 | 0.0 | 3.59 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.07 Other | | 0.09981 | | | 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: 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 = 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 : 1343637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343637 -1320.6914 -1320.6914 -3235.1656 584.90566 -656.66361 -9633.7389 -1320.6914 0 1343700 -1320.7489 -1320.7489 -63.651816 -57.578983 -25.539361 -107.8371 -1320.7489 0 1343800 -1320.7507 -1320.7507 -28.920667 -36.93125 -7.2011344 -42.629618 -1320.7507 0 1343900 -1320.7507 -1320.7507 5.2720402 5.7495218 10.378223 -0.31162419 -1320.7507 0 1344000 -1320.7507 -1320.7507 -1.7754363 -2.286042 -1.2319643 -1.8083026 -1320.7507 0 1344100 -1320.7507 -1320.7507 -0.061829332 -0.043779688 -0.030333666 -0.11137464 -1320.7507 0 1344200 -1320.7507 -1320.7507 -0.29071481 -0.43246704 -0.22387848 -0.21579892 -1320.7507 0 1344300 -1320.7507 -1320.7507 0.26660618 0.40792071 0.19810502 0.19379281 -1320.7507 0 1344393 -1320.7507 -1320.7507 -0.004855706 0.015757355 0.013209289 -0.043533762 -1320.7507 0 Loop time of 1.44957 on 1 procs for 756 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 = -1320.69135159 -1320.75070442 -1320.75070442 Force two-norm initial, final = 10.2391 4.91552e-05 Force max component initial, final = 9.76487 4.41296e-05 Final line search alpha, max atom move = 1 4.41296e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0684 | 1.0684 | 1.0684 | 0.0 | 73.71 Neigh | 0.18409 | 0.18409 | 0.18409 | 0.0 | 12.70 Comm | 0.052328 | 0.052328 | 0.052328 | 0.0 | 3.61 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.07 Other | | 0.1435 | | | 9.90 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: 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 = 168 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 : 1344393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344393 -1321.2749 -1321.2749 -2604.0708 263.95215 -476.47069 -7599.6939 -1321.2749 0 1344400 -1321.2995 -1321.2995 322.91159 298.76922 559.18475 110.78079 -1321.2995 0 1344500 -1321.3108 -1321.3108 -143.62276 -3.0761051 -47.2999 -380.49227 -1321.3108 0 1344600 -1321.3111 -1321.3111 -14.281824 -21.639906 5.308195 -26.513763 -1321.3111 0 1344700 -1321.3111 -1321.3111 3.4065087 6.7412627 3.9817414 -0.50347788 -1321.3111 0 1344800 -1321.3111 -1321.3111 -0.10990018 -0.19229341 0.071182872 -0.20859001 -1321.3111 0 1344900 -1321.3111 -1321.3111 -0.6987748 -1.1992662 -0.17362246 -0.72343578 -1321.3111 0 1345000 -1321.3111 -1321.3111 -0.25164385 -0.55100841 -0.59885884 0.39493569 -1321.3111 0 1345100 -1321.3111 -1321.3111 0.025816855 -1.5361552 0.45346496 1.1601408 -1321.3111 0 1345200 -1321.3111 -1321.3111 0.013244343 0.043570139 -0.063562839 0.05972573 -1321.3111 0 1345214 -1321.3111 -1321.3111 0.020235398 0.027567311 0.012510808 0.020628076 -1321.3111 0 Loop time of 2.06454 on 1 procs for 821 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.27489144 -1321.31106602 -1321.31106602 Force two-norm initial, final = 8.06293 4.08253e-05 Force max component initial, final = 7.70011 2.792e-05 Final line search alpha, max atom move = 1 2.792e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5395 | 1.5395 | 1.5395 | 0.0 | 74.57 Neigh | 0.27534 | 0.27534 | 0.27534 | 0.0 | 13.34 Comm | 0.084442 | 0.084442 | 0.084442 | 0.0 | 4.09 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.06 Other | | 0.1637 | | | 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: 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 = 192 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 : 1345214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345214 -1321.5891 -1321.5891 -1360.1371 -13.272461 -121.5481 -3945.5907 -1321.5891 0 1345300 -1321.5986 -1321.5986 -38.778349 -53.722506 136.48404 -199.09659 -1321.5986 0 1345400 -1321.5988 -1321.5988 2.6040043 -1.3173613 6.1123664 3.0170076 -1321.5988 0 1345500 -1321.5988 -1321.5988 -0.64732541 -5.7832123 3.6344978 0.2067382 -1321.5988 0 1345600 -1321.5988 -1321.5988 -0.63277429 0.3688415 -3.1830851 0.91592074 -1321.5988 0 1345700 -1321.5988 -1321.5988 0.15397403 -0.18099045 -0.19172415 0.83463668 -1321.5988 0 1345800 -1321.5988 -1321.5988 0.36535294 0.48339039 0.59480769 0.017860727 -1321.5988 0 1345900 -1321.5988 -1321.5988 0.037571264 -0.019128795 0.099362658 0.032479927 -1321.5988 0 1346000 -1321.5988 -1321.5988 -0.0005950493 -0.00054377687 -0.00080360621 -0.00043776482 -1321.5988 0 1346100 -1321.5988 -1321.5988 -9.8295655e-08 -3.0184103e-08 -1.3553225e-07 -1.2917061e-07 -1321.5988 0 1346132 -1321.5988 -1321.5988 4.035913e-09 -5.9599815e-08 1.7197228e-07 -1.0026472e-07 -1321.5988 0 Loop time of 1.95923 on 1 procs for 918 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.58914854 -1321.59876426 -1321.59876426 Force two-norm initial, final = 4.18288 2.14324e-10 Force max component initial, final = 3.99653 1.74169e-10 Final line search alpha, max atom move = 1 1.74169e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4098 | 1.4098 | 1.4098 | 0.0 | 71.96 Neigh | 0.28014 | 0.28014 | 0.28014 | 0.0 | 14.30 Comm | 0.080188 | 0.080188 | 0.080188 | 0.0 | 4.09 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.02 Modify | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 0.07 Other | | 0.1873 | | | 9.56 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: 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 = 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 : 1346132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346132 -1321.5465 -1321.5465 262.30502 -311.71568 340.67835 757.95239 -1321.5465 0 1346200 -1321.5468 -1321.5468 10.938224 -0.59781945 23.834669 9.5778235 -1321.5468 0 1346300 -1321.5468 -1321.5468 1.2612701 3.4511673 -2.4104656 2.7431087 -1321.5468 0 1346400 -1321.5468 -1321.5468 0.13668891 -0.45812911 0.90243197 -0.034236118 -1321.5468 0 1346500 -1321.5468 -1321.5468 0.00011541157 -0.032939485 0.065276023 -0.031990303 -1321.5468 0 1346600 -1321.5468 -1321.5468 -0.03531194 -0.038607736 -0.03417465 -0.033153433 -1321.5468 0 1346700 -1321.5468 -1321.5468 -0.0003753077 0.00033897527 -0.0035555888 0.0020906904 -1321.5468 0 1346754 -1321.5468 -1321.5468 0.00013170748 0.0010135769 0.00086374562 -0.0014822 -1321.5468 0 Loop time of 1.09045 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 = -1321.54645936 -1321.54680104 -1321.54680104 Force two-norm initial, final = 0.928293 2.04693e-06 Force max component initial, final = 0.767624 1.5011e-06 Final line search alpha, max atom move = 1 1.5011e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86321 | 0.86321 | 0.86321 | 0.0 | 79.16 Neigh | 0.07273 | 0.07273 | 0.07273 | 0.0 | 6.67 Comm | 0.042217 | 0.042217 | 0.042217 | 0.0 | 3.87 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.09 Other | | 0.1111 | | | 10.19 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: 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 = 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 : 1346754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346754 -1321.1591 -1321.1591 1809.3529 -765.45606 764.81017 5428.7045 -1321.1591 0 1346800 -1321.1749 -1321.1749 58.722287 171.04015 -182.4152 187.54191 -1321.1749 0 1346900 -1321.1759 -1321.1759 25.211763 19.851877 33.658125 22.125289 -1321.1759 0 1347000 -1321.1759 -1321.1759 -11.933063 -14.540961 -14.594333 -6.6638939 -1321.1759 0 1347100 -1321.1759 -1321.1759 -2.4107175 -3.373541 -2.8789539 -0.97965771 -1321.1759 0 1347200 -1321.1759 -1321.1759 -0.011474045 -0.34416664 0.059479909 0.25026459 -1321.1759 0 1347300 -1321.1759 -1321.1759 -0.051441195 -0.090008823 -0.054398609 -0.0099161516 -1321.1759 0 1347400 -1321.1759 -1321.1759 0.082387 0.13694548 0.10436094 0.005854578 -1321.1759 0 1347500 -1321.1759 -1321.1759 0.0080908355 -0.020013442 0.025099171 0.019186777 -1321.1759 0 1347600 -1321.1759 -1321.1759 -8.7908389e-06 7.0028724e-06 1.3741559e-05 -4.7116948e-05 -1321.1759 0 1347659 -1321.1759 -1321.1759 7.446646e-07 7.6597627e-07 8.6574755e-07 6.0226999e-07 -1321.1759 0 Loop time of 2.36974 on 1 procs for 905 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.15913524 -1321.17592099 -1321.17592099 Force two-norm initial, final = 5.86055 1.95701e-09 Force max component initial, final = 5.49813 8.7693e-10 Final line search alpha, max atom move = 1 8.7693e-10 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7229 | 1.7229 | 1.7229 | 0.0 | 72.70 Neigh | 0.23007 | 0.23007 | 0.23007 | 0.0 | 9.71 Comm | 0.10135 | 0.10135 | 0.10135 | 0.0 | 4.28 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.06 Other | | 0.3138 | | | 13.24 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: 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 = 163 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 : 1347659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347659 -1320.5379 -1320.5379 3112.7814 -953.234 1082.6638 9208.9142 -1320.5379 0 1347700 -1320.5806 -1320.5806 959.39904 2037.7582 255.26584 585.17306 -1320.5806 0 1347800 -1320.5826 -1320.5826 6.9116524 -1.9677241 44.413779 -21.711097 -1320.5826 0 1347900 -1320.5826 -1320.5826 -1.9245277 3.7550992 -10.214371 0.68568851 -1320.5826 0 1348000 -1320.5826 -1320.5826 -1.1038446 -1.5680676 -1.337011 -0.40645507 -1320.5826 0 1348100 -1320.5826 -1320.5826 -2.3296062 -3.8087261 -0.47563637 -2.704456 -1320.5826 0 1348200 -1320.5826 -1320.5826 0.39500412 -0.0041856068 0.6814129 0.50778507 -1320.5826 0 1348300 -1320.5826 -1320.5826 -0.079011477 -0.63128997 0.10810466 0.28615089 -1320.5826 0 1348400 -1320.5826 -1320.5826 -0.0007260097 -0.013478116 -0.016671341 0.027971428 -1320.5826 0 1348500 -1320.5826 -1320.5826 0.0029269284 0.0047434719 0.002108398 0.0019289154 -1320.5826 0 1348600 -1320.5826 -1320.5826 -2.6549088e-06 -3.8657906e-06 1.2536575e-05 -1.6635511e-05 -1320.5826 0 1348700 -1320.5826 -1320.5826 -8.0758613e-07 -2.3402278e-06 -2.4441322e-07 1.6188263e-07 -1320.5826 0 1348718 -1320.5826 -1320.5826 -1.3708658e-07 -8.3998514e-08 -1.8621771e-07 -1.4104351e-07 -1320.5826 0 Loop time of 2.84263 on 1 procs for 1059 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.53792488 -1320.58263411 -1320.58263411 Force two-norm initial, final = 9.85775 3.24595e-10 Force max component initial, final = 9.32843 1.8868e-10 Final line search alpha, max atom move = 1 1.8868e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.159 | 2.159 | 2.159 | 0.0 | 75.95 Neigh | 0.31096 | 0.31096 | 0.31096 | 0.0 | 10.94 Comm | 0.10413 | 0.10413 | 0.10413 | 0.0 | 3.66 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.0015445 | 0.0015445 | 0.0015445 | 0.0 | 0.05 Other | | 0.2666 | | | 9.38 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: 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 = 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 : 1348718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348718 -1319.8171 -1319.8171 3787.2001 -1053.268 1241.4263 11173.442 -1319.8171 0 1348800 -1319.8801 -1319.8801 50.258015 175.12732 658.88178 -683.23505 -1319.8801 0 1348900 -1319.881 -1319.881 6.6092631 2.7174572 7.2967104 9.8136217 -1319.881 0 1349000 -1319.881 -1319.881 0.7896768 1.5254366 7.5239312 -6.6803374 -1319.881 0 1349100 -1319.881 -1319.881 0.99141108 0.56728861 1.7878923 0.61905231 -1319.881 0 1349200 -1319.881 -1319.881 -0.4583212 -0.43460767 0.020828371 -0.96118429 -1319.881 0 1349300 -1319.881 -1319.881 -0.0079466674 0.11893803 0.034654802 -0.17743284 -1319.881 0 1349400 -1319.881 -1319.881 0.02403037 0.073333167 -0.021388761 0.020146705 -1319.881 0 1349500 -1319.881 -1319.881 0.0065230407 0.0066817123 0.0063067701 0.0065806399 -1319.881 0 1349600 -1319.881 -1319.881 -0.002005299 -0.0010349025 -0.0020590927 -0.0029219019 -1319.881 0 1349700 -1319.881 -1319.881 -0.00028113524 -0.00038524905 -0.00016901287 -0.00028914379 -1319.881 0 1349800 -1319.881 -1319.881 -5.0809043e-07 -4.9359761e-07 -6.5438345e-07 -3.7629023e-07 -1319.881 0 1349900 -1319.881 -1319.881 -2.0811163e-07 -7.2833979e-07 5.3540917e-09 9.8650798e-08 -1319.881 0 1349969 -1319.881 -1319.881 6.8849725e-08 8.9136576e-08 2.0518652e-08 9.6893946e-08 -1319.881 0 Loop time of 2.41549 on 1 procs for 1251 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 = -1319.81707547 -1319.88102948 -1319.88102948 Force two-norm initial, final = 11.9422 1.73147e-10 Force max component initial, final = 11.322 9.81761e-11 Final line search alpha, max atom move = 1 9.81761e-11 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8701 | 1.8701 | 1.8701 | 0.0 | 77.42 Neigh | 0.22659 | 0.22659 | 0.22659 | 0.0 | 9.38 Comm | 0.08992 | 0.08992 | 0.08992 | 0.0 | 3.72 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.02 Modify | 0.0017371 | 0.0017371 | 0.0017371 | 0.0 | 0.07 Other | | 0.2268 | | | 9.39 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 = 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 : 1349969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349969 -1319.0962 -1319.0962 3829.1431 -1277.2062 1195.6483 11568.987 -1319.0962 0 1350000 -1319.1597 -1319.1597 -1357.7357 -1277.0541 -193.21074 -2602.9422 -1319.1597 0 1350100 -1319.1639 -1319.1639 25.293058 3.1643413 49.981591 22.733242 -1319.1639 0 1350200 -1319.164 -1319.164 -3.6728365 -20.044624 -5.8690823 14.895197 -1319.164 0 1350300 -1319.164 -1319.164 -1.5788292 -1.5425691 -1.4596597 -1.734259 -1319.164 0 1350400 -1319.164 -1319.164 -0.80218886 -0.88884766 -0.81599914 -0.70171977 -1319.164 0 1350500 -1319.164 -1319.164 0.64904548 0.81183988 0.85897713 0.27631943 -1319.164 0 1350600 -1319.164 -1319.164 0.63991718 0.64763764 0.57610029 0.69601359 -1319.164 0 1350623 -1319.164 -1319.164 0.17841046 -0.00032334192 0.24052802 0.2950267 -1319.164 0 Loop time of 1.67062 on 1 procs for 654 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.09615422 -1319.16402684 -1319.16402684 Force two-norm initial, final = 12.3752 0.000455846 Force max component initial, final = 11.7274 0.00029905 Final line search alpha, max atom move = 1 0.00029905 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2106 | 1.2106 | 1.2106 | 0.0 | 72.46 Neigh | 0.24907 | 0.24907 | 0.24907 | 0.0 | 14.91 Comm | 0.068464 | 0.068464 | 0.068464 | 0.0 | 4.10 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.06 Other | | 0.1413 | | | 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: 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 = 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 : 1350623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350623 -1318.4322 -1318.4322 3706.0944 -1145.576 1096.3994 11167.46 -1318.4322 0 1350700 -1318.4927 -1318.4927 36.421794 -376.75745 148.1674 337.85543 -1318.4927 0 1350800 -1318.4934 -1318.4934 -26.059455 -32.072557 -64.016791 17.910982 -1318.4934 0 1350900 -1318.4934 -1318.4934 -5.50288 20.147287 -14.436206 -22.219721 -1318.4934 0 1351000 -1318.4934 -1318.4934 7.614695 11.262936 4.3584945 7.2226541 -1318.4934 0 1351100 -1318.4934 -1318.4934 -0.0057932052 -0.05689887 -0.11284828 0.15236754 -1318.4934 0 1351200 -1318.4934 -1318.4934 0.021027915 0.059276293 0.061580656 -0.057773203 -1318.4934 0 1351300 -1318.4934 -1318.4934 -0.0015176169 -0.0012317368 -0.0017350998 -0.001586014 -1318.4934 0 1351400 -1318.4934 -1318.4934 3.0597406e-08 2.333678e-06 -1.190337e-06 -1.0515489e-06 -1318.4934 0 1351468 -1318.4934 -1318.4934 8.1094592e-08 1.1477519e-08 1.7300674e-07 5.8799522e-08 -1318.4934 0 Loop time of 2.5342 on 1 procs for 845 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.43217402 -1318.49337956 -1318.49337956 Force two-norm initial, final = 11.9126 2.0046e-10 Force max component initial, final = 11.3251 1.7551e-10 Final line search alpha, max atom move = 1 1.7551e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7328 | 1.7328 | 1.7328 | 0.0 | 68.38 Neigh | 0.42919 | 0.42919 | 0.42919 | 0.0 | 16.94 Comm | 0.12838 | 0.12838 | 0.12838 | 0.0 | 5.07 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.05 Other | | 0.2423 | | | 9.56 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 = 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 : 1351468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351468 -1317.8544 -1317.8544 3237.3377 -1081.7625 947.06581 9846.7098 -1317.8544 0 1351500 -1317.8995 -1317.8995 -1668.7586 -1680.0987 -1586.6178 -1739.5593 -1317.8995 0 1351600 -1317.9025 -1317.9025 -14.778243 12.063603 -75.206313 18.807981 -1317.9025 0 1351700 -1317.9025 -1317.9025 -3.296373 8.5741537 -5.3006979 -13.162575 -1317.9025 0 1351800 -1317.9025 -1317.9025 0.818888 4.0049657 -3.6612689 2.1129671 -1317.9025 0 1351900 -1317.9025 -1317.9025 0.38732465 -0.5036495 -1.9258129 3.5914363 -1317.9025 0 1352000 -1317.9025 -1317.9025 0.11483491 -0.12356136 0.39686681 0.0711993 -1317.9025 0 1352100 -1317.9025 -1317.9025 0.22384815 0.16585859 0.30984519 0.19584066 -1317.9025 0 1352200 -1317.9025 -1317.9025 0.10812406 0.010074136 0.10408865 0.21020939 -1317.9025 0 1352300 -1317.9025 -1317.9025 0.00030248819 -0.00091590764 0.00057644114 0.0012469311 -1317.9025 0 1352400 -1317.9025 -1317.9025 0.00029272407 0.00040091469 0.0001484044 0.00032885311 -1317.9025 0 1352500 -1317.9025 -1317.9025 2.8884678e-07 7.5247697e-07 2.8432591e-07 -1.7026253e-07 -1317.9025 0 1352502 -1317.9025 -1317.9025 3.3206821e-06 -2.8243176e-06 5.5602691e-06 7.2260949e-06 -1317.9025 0 Loop time of 2.13109 on 1 procs for 1034 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.85436567 -1317.90253607 -1317.90253607 Force two-norm initial, final = 10.5118 9.81756e-09 Force max component initial, final = 9.98972 7.33086e-09 Final line search alpha, max atom move = 1 7.33086e-09 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5995 | 1.5995 | 1.5995 | 0.0 | 75.06 Neigh | 0.22702 | 0.22702 | 0.22702 | 0.0 | 10.65 Comm | 0.077601 | 0.077601 | 0.077601 | 0.0 | 3.64 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.02 Modify | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.08 Other | | 0.225 | | | 10.56 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: 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 = 157 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 : 1352502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352502 -1317.3736 -1317.3736 2719.8099 -918.055 771.90723 8305.5775 -1317.3736 0 1352600 -1317.4077 -1317.4077 18.45465 -2.79669 8.2987901 49.861848 -1317.4077 0 1352700 -1317.408 -1317.408 -2.9018432 -11.989085 5.8694261 -2.5858703 -1317.408 0 1352800 -1317.408 -1317.408 2.3362436 3.8765146 0.73118635 2.4010297 -1317.408 0 1352900 -1317.408 -1317.408 -0.61660959 -0.78845835 -0.78338328 -0.27798713 -1317.408 0 1352944 -1317.408 -1317.408 0.1523494 0.065646366 -0.077285343 0.46868717 -1317.408 0 Loop time of 0.932376 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.3736217 -1317.40798295 -1317.40798295 Force two-norm initial, final = 8.86046 0.000581556 Force max component initial, final = 8.4293 0.000475662 Final line search alpha, max atom move = 1 0.000475662 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62651 | 0.62651 | 0.62651 | 0.0 | 67.20 Neigh | 0.18353 | 0.18353 | 0.18353 | 0.0 | 19.68 Comm | 0.038146 | 0.038146 | 0.038146 | 0.0 | 4.09 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.07 Other | | 0.08345 | | | 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: 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 = 151 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 : 1352944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352944 -1316.9945 -1316.9945 2149.4035 -741.68423 606.58375 6583.3111 -1316.9945 0 1353000 -1317.0156 -1317.0156 -246.07908 -256.33355 -351.51993 -130.38376 -1317.0156 0 1353100 -1317.0163 -1317.0163 14.33019 24.211805 29.354392 -10.575628 -1317.0163 0 1353200 -1317.0163 -1317.0163 0.18112235 0.19259044 -1.152936 1.5037126 -1317.0163 0 1353300 -1317.0163 -1317.0163 -0.32213865 -0.16420567 -0.38453116 -0.41767913 -1317.0163 0 1353400 -1317.0163 -1317.0163 -0.60697585 -1.5090654 0.76271166 -1.0745738 -1317.0163 0 1353500 -1317.0163 -1317.0163 0.93778891 0.80744847 1.6920218 0.31389645 -1317.0163 0 1353600 -1317.0163 -1317.0163 -0.11871175 0.24307484 -0.42238039 -0.17682968 -1317.0163 0 1353700 -1317.0163 -1317.0163 0.038213351 0.0040891987 0.060807872 0.049742983 -1317.0163 0 1353800 -1317.0163 -1317.0163 -0.0027782718 0.0084151069 -0.0049827129 -0.011767209 -1317.0163 0 1353900 -1317.0163 -1317.0163 0.012230049 0.018589714 0.009524186 0.0085762482 -1317.0163 0 1354000 -1317.0163 -1317.0163 -1.6483163e-07 -7.1322524e-05 0.00010329949 -3.2471461e-05 -1317.0163 0 1354100 -1317.0163 -1317.0163 1.2756667e-07 2.4715036e-07 2.2722504e-08 1.1282713e-07 -1317.0163 0 1354178 -1317.0163 -1317.0163 6.341193e-08 7.1295788e-08 7.0177556e-08 4.8762445e-08 -1317.0163 0 Loop time of 2.32938 on 1 procs for 1234 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 = -1316.99448539 -1317.01631942 -1317.01631942 Force two-norm initial, final = 7.02261 1.34468e-10 Force max component initial, final = 6.6835 7.2402e-11 Final line search alpha, max atom move = 1 7.2402e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.757 | 1.757 | 1.757 | 0.0 | 75.43 Neigh | 0.24537 | 0.24537 | 0.24537 | 0.0 | 10.53 Comm | 0.085782 | 0.085782 | 0.085782 | 0.0 | 3.68 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.02 Modify | 0.0018883 | 0.0018883 | 0.0018883 | 0.0 | 0.08 Other | | 0.2389 | | | 10.26 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: 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 = 153 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 : 1354178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354178 -1316.7174 -1316.7174 1558.4988 -609.4475 433.66046 4851.2834 -1316.7174 0 1354200 -1316.7281 -1316.7281 142.73687 -183.73983 -41.440887 653.39134 -1316.7281 0 1354300 -1316.7292 -1316.7292 20.966866 31.108189 43.418526 -11.626119 -1316.7292 0 1354400 -1316.7292 -1316.7292 4.3886903 12.223895 0.63779995 0.30437597 -1316.7292 0 1354500 -1316.7292 -1316.7292 -1.1585453 -1.2224864 -0.86178779 -1.3913617 -1316.7292 0 1354600 -1316.7292 -1316.7292 -0.18688789 -0.7008734 1.0078273 -0.86761754 -1316.7292 0 1354700 -1316.7292 -1316.7292 -0.017889114 -0.075029196 0.034588472 -0.013226619 -1316.7292 0 1354800 -1316.7292 -1316.7292 -0.0050134763 -0.0098896355 0.00094077481 -0.0060915683 -1316.7292 0 1354900 -1316.7292 -1316.7292 0.00065979674 -0.0111547 0.014830795 -0.0016967042 -1316.7292 0 1355000 -1316.7292 -1316.7292 5.2126305e-07 7.9363746e-06 -7.402736e-06 1.0301505e-06 -1316.7292 0 1355023 -1316.7292 -1316.7292 -2.2313174e-07 -2.4060908e-07 -3.3076992e-07 -9.8016214e-08 -1316.7292 0 Loop time of 1.53293 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 = -1316.71737091 -1316.72920586 -1316.72920586 Force two-norm initial, final = 5.17714 5.49532e-10 Force max component initial, final = 4.92639 3.35949e-10 Final line search alpha, max atom move = 1 3.35949e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.15 | 1.15 | 1.15 | 0.0 | 75.02 Neigh | 0.17134 | 0.17134 | 0.17134 | 0.0 | 11.18 Comm | 0.061034 | 0.061034 | 0.061034 | 0.0 | 3.98 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.08 Other | | 0.1492 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 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 : 1355023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355023 -1316.5421 -1316.5421 1004.6316 -368.91976 293.18356 3089.6309 -1316.5421 0 1355100 -1316.5468 -1316.5468 -22.927328 -33.383354 -4.8759568 -30.522672 -1316.5468 0 1355200 -1316.5469 -1316.5469 3.6525689 8.5536685 0.67918864 1.7248495 -1316.5469 0 1355300 -1316.5469 -1316.5469 1.9137432 5.2707258 6.2431435 -5.7726397 -1316.5469 0 1355400 -1316.5469 -1316.5469 1.3388038 1.3781607 1.9106989 0.72755185 -1316.5469 0 1355500 -1316.5469 -1316.5469 0.12957734 0.044141568 -0.20169046 0.54628093 -1316.5469 0 1355600 -1316.5469 -1316.5469 -0.12353889 0.064583364 0.049483684 -0.48468371 -1316.5469 0 1355602 -1316.5469 -1316.5469 0.37444498 0.33524497 0.33040067 0.4576893 -1316.5469 0 Loop time of 1.07748 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.54207634 -1316.54692169 -1316.54692169 Force two-norm initial, final = 3.29462 0.000737846 Force max component initial, final = 3.13807 0.000464864 Final line search alpha, max atom move = 1 0.000464864 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79058 | 0.79058 | 0.79058 | 0.0 | 73.37 Neigh | 0.13895 | 0.13895 | 0.13895 | 0.0 | 12.90 Comm | 0.043466 | 0.043466 | 0.043466 | 0.0 | 4.03 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.08 Other | | 0.1034 | | | 9.60 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: 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 = 118 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355602 -1316.4671 -1316.4671 464.89086 -87.090057 143.66145 1338.1012 -1316.4671 0 1355700 -1316.468 -1316.468 4.438967 5.2224682 2.1026686 5.9917642 -1316.468 0 1355800 -1316.468 -1316.468 0.50387495 -5.0955267 1.3712932 5.2358583 -1316.468 0 1355900 -1316.468 -1316.468 0.086772439 -2.2327799 -0.039939548 2.5330367 -1316.468 0 1356000 -1316.468 -1316.468 -0.02799515 -0.013883812 -0.016651213 -0.053450425 -1316.468 0 1356100 -1316.468 -1316.468 -0.00019567003 -0.00027399475 -8.81594e-05 -0.00022485595 -1316.468 0 1356176 -1316.468 -1316.468 -7.0903939e-07 -9.0242385e-07 -1.4346554e-06 2.099611e-07 -1316.468 0 Loop time of 1.0669 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.46712311 -1316.46804552 -1316.46804552 Force two-norm initial, final = 1.42169 1.76621e-09 Force max component initial, final = 1.35925 1.45741e-09 Final line search alpha, max atom move = 1 1.45741e-09 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78962 | 0.78962 | 0.78962 | 0.0 | 74.01 Neigh | 0.12795 | 0.12795 | 0.12795 | 0.0 | 11.99 Comm | 0.042502 | 0.042502 | 0.042502 | 0.0 | 3.98 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.07 Other | | 0.106 | | | 9.93 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: 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 = 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 : 1356176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356176 -1316.4923 -1316.4923 -156.66376 7.8726873 -44.942132 -432.92185 -1316.4923 0 1356200 -1316.4924 -1316.4924 -6.448461 -15.181025 1.9704313 -6.134789 -1316.4924 0 1356300 -1316.4924 -1316.4924 0.18669395 -0.60247178 -1.3729797 2.5355333 -1316.4924 0 1356400 -1316.4924 -1316.4924 0.082126427 0.16223713 0.063523721 0.02061843 -1316.4924 0 1356500 -1316.4924 -1316.4924 0.0051697939 0.018749003 0.0069357888 -0.01017541 -1316.4924 0 1356600 -1316.4924 -1316.4924 -9.4135547e-07 -1.3334828e-06 -1.215359e-06 -2.7522461e-07 -1316.4924 0 1356634 -1316.4924 -1316.4924 8.1498757e-07 1.6552626e-06 -9.3372578e-08 8.8307264e-07 -1316.4924 0 Loop time of 0.938619 on 1 procs for 458 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.49234321 -1316.49242958 -1316.49242958 Force two-norm initial, final = 0.456182 1.95284e-09 Force max component initial, final = 0.43979 1.68149e-09 Final line search alpha, max atom move = 1 1.68149e-09 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74054 | 0.74054 | 0.74054 | 0.0 | 78.90 Neigh | 0.067446 | 0.067446 | 0.067446 | 0.0 | 7.19 Comm | 0.031511 | 0.031511 | 0.031511 | 0.0 | 3.36 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.07 Other | | 0.09839 | | | 10.48 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: 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 = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356634 -1316.6178 -1316.6178 -636.89868 290.13805 -178.26084 -2022.5733 -1316.6178 0 1356700 -1316.6199 -1316.6199 4.9081846 -3.1068066 -0.93282838 18.764189 -1316.6199 0 1356800 -1316.62 -1316.62 7.0226608 7.8681198 24.116959 -10.917096 -1316.62 0 1356900 -1316.62 -1316.62 -0.66733257 1.8223614 -2.0348956 -1.7894635 -1316.62 0 1357000 -1316.62 -1316.62 0.01178019 -0.029733926 0.028338637 0.036735859 -1316.62 0 1357100 -1316.62 -1316.62 0.026029067 0.026111113 0.026008305 0.025967784 -1316.62 0 1357200 -1316.62 -1316.62 0.001918211 0.0058843966 0.0001207141 -0.00025047759 -1316.62 0 1357300 -1316.62 -1316.62 1.4125402e-06 1.8149225e-05 -1.8952356e-05 5.0407517e-06 -1316.62 0 1357366 -1316.62 -1316.62 9.1495413e-07 9.4132823e-07 8.8413143e-07 9.1940273e-07 -1316.62 0 Loop time of 1.42974 on 1 procs for 732 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 = -1316.61775282 -1316.61998805 -1316.61998805 Force two-norm initial, final = 2.1639 2.27474e-09 Force max component initial, final = 2.05462 9.56152e-10 Final line search alpha, max atom move = 1 9.56152e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0571 | 1.0571 | 1.0571 | 0.0 | 73.93 Neigh | 0.16966 | 0.16966 | 0.16966 | 0.0 | 11.87 Comm | 0.054639 | 0.054639 | 0.054639 | 0.0 | 3.82 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.07 Other | | 0.1472 | | | 10.29 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: 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 = 142 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 : 1357366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357366 -1316.8441 -1316.8441 -1197.574 442.34247 -356.2677 -3678.7969 -1316.8441 0 1357400 -1316.8506 -1316.8506 -92.919438 28.403363 -381.05044 73.888762 -1316.8506 0 1357500 -1316.8514 -1316.8514 -71.226124 -105.29614 -122.87686 14.494632 -1316.8514 0 1357600 -1316.8514 -1316.8514 -1.4127362 -1.6201588 -0.54043529 -2.0776144 -1316.8514 0 1357700 -1316.8514 -1316.8514 1.5086633 0.51385046 2.0747107 1.9374288 -1316.8514 0 1357800 -1316.8514 -1316.8514 0.00070700125 0.014163192 -0.018596552 0.0065543632 -1316.8514 0 1357831 -1316.8514 -1316.8514 -0.0055154661 0.023755485 -0.040831855 0.00052997151 -1316.8514 0 Loop time of 1.31242 on 1 procs for 465 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.8440576 -1316.85143695 -1316.85143695 Force two-norm initial, final = 3.92371 8.20988e-05 Force max component initial, final = 3.73677 4.14694e-05 Final line search alpha, max atom move = 1 4.14694e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92083 | 0.92083 | 0.92083 | 0.0 | 70.16 Neigh | 0.24044 | 0.24044 | 0.24044 | 0.0 | 18.32 Comm | 0.03951 | 0.03951 | 0.03951 | 0.0 | 3.01 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.05 Other | | 0.1108 | | | 8.44 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: 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 = 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 : 1357831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357831 -1317.1719 -1317.1719 -1699.3022 593.38104 -468.70747 -5222.5802 -1317.1719 0 1357900 -1317.1869 -1317.1869 -43.265034 -16.170219 -72.499413 -41.12547 -1317.1869 0 1358000 -1317.1872 -1317.1872 5.6180584 7.8371467 5.537254 3.4797745 -1317.1872 0 1358100 -1317.1872 -1317.1872 0.66970822 -0.20830423 1.5575875 0.65984137 -1317.1872 0 1358200 -1317.1872 -1317.1872 0.11601824 -0.07823699 0.15089387 0.27539783 -1317.1872 0 1358300 -1317.1872 -1317.1872 -0.051324036 -0.076760799 -0.062186421 -0.015024889 -1317.1872 0 1358400 -1317.1872 -1317.1872 0.037188204 0.02682417 0.035252985 0.049487456 -1317.1872 0 1358500 -1317.1872 -1317.1872 7.3264402e-05 -0.0002783692 -1.2200264e-05 0.00051036267 -1317.1872 0 1358578 -1317.1872 -1317.1872 2.0375607e-06 3.7092708e-05 -5.0113849e-05 1.9133823e-05 -1317.1872 0 Loop time of 1.54487 on 1 procs for 747 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.17189793 -1317.18717413 -1317.18717413 Force two-norm initial, final = 5.56481 6.65694e-08 Force max component initial, final = 5.30405 5.08851e-08 Final line search alpha, max atom move = 1 5.08851e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1555 | 1.1555 | 1.1555 | 0.0 | 74.79 Neigh | 0.19663 | 0.19663 | 0.19663 | 0.0 | 12.73 Comm | 0.056348 | 0.056348 | 0.056348 | 0.0 | 3.65 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.06 Other | | 0.1352 | | | 8.75 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 166 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 : 1358578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358578 -1317.6018 -1317.6018 -2179.3442 701.10438 -606.62041 -6632.5165 -1317.6018 0 1358600 -1317.6238 -1317.6238 -108.36412 -985.17036 152.11296 507.96504 -1317.6238 0 1358700 -1317.6271 -1317.6271 29.971958 17.528002 -61.47951 133.86738 -1317.6271 0 1358800 -1317.6272 -1317.6272 -30.74922 -21.634213 -57.883998 -12.72945 -1317.6272 0 1358900 -1317.6272 -1317.6272 -2.8695907 -1.7294343 -2.6100593 -4.2692783 -1317.6272 0 1359000 -1317.6272 -1317.6272 0.98713252 0.27055317 1.0217946 1.6690498 -1317.6272 0 1359100 -1317.6272 -1317.6272 0.18666394 0.24822004 0.13890204 0.17286975 -1317.6272 0 1359200 -1317.6272 -1317.6272 0.47568838 0.40505673 0.45197447 0.57003394 -1317.6272 0 1359300 -1317.6272 -1317.6272 0.22104386 1.6784861 1.632366 -2.6477205 -1317.6272 0 1359363 -1317.6272 -1317.6272 0.35250432 0.1796689 0.33272716 0.54511689 -1317.6272 0 Loop time of 1.54063 on 1 procs for 785 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 = -1317.60184606 -1317.62720207 -1317.62720207 Force two-norm initial, final = 7.06778 0.00067456 Force max component initial, final = 6.73445 0.0005535 Final line search alpha, max atom move = 1 0.0005535 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1257 | 1.1257 | 1.1257 | 0.0 | 73.07 Neigh | 0.20936 | 0.20936 | 0.20936 | 0.0 | 13.59 Comm | 0.059762 | 0.059762 | 0.059762 | 0.0 | 3.88 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.07 Other | | 0.1444 | | | 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: 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 = 174 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 : 1359363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359363 -1318.131 -1318.131 -2589.1871 867.27229 -723.06982 -7911.7639 -1318.131 0 1359400 -1318.1649 -1318.1649 632.24361 1110.9141 292.37311 493.44364 -1318.1649 0 1359500 -1318.1679 -1318.1679 -145.29395 -421.6307 -10.934496 -3.3166708 -1318.1679 0 1359600 -1318.1681 -1318.1681 -9.7326813 -103.08687 -43.977284 117.86611 -1318.1681 0 1359700 -1318.1682 -1318.1682 -0.99502987 -7.1665717 3.5115987 0.66988344 -1318.1682 0 1359800 -1318.1682 -1318.1682 0.50881555 0.89682802 0.13124911 0.49836952 -1318.1682 0 1359900 -1318.1682 -1318.1682 0.095202859 0.2526885 0.037548823 -0.0046287456 -1318.1682 0 1360000 -1318.1682 -1318.1682 0.011551141 -0.0076803803 0.019082004 0.0232518 -1318.1682 0 1360100 -1318.1682 -1318.1682 -0.00029116238 -0.0002911038 -0.00024201661 -0.00034036673 -1318.1682 0 1360160 -1318.1682 -1318.1682 1.6004484e-07 -4.0817172e-07 1.9787766e-07 6.9042857e-07 -1318.1682 0 Loop time of 1.54942 on 1 procs for 797 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 = -1318.13102002 -1318.16816159 -1318.16816159 Force two-norm initial, final = 8.43882 9.15773e-10 Force max component initial, final = 8.03105 7.00851e-10 Final line search alpha, max atom move = 1 7.00851e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.102 | 1.102 | 1.102 | 0.0 | 71.13 Neigh | 0.23703 | 0.23703 | 0.23703 | 0.0 | 15.30 Comm | 0.063626 | 0.063626 | 0.063626 | 0.0 | 4.11 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.08 Other | | 0.1453 | | | 9.38 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 1360160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360160 -1318.75 -1318.75 -2942.4175 961.16113 -822.85571 -8965.558 -1318.75 0 1360200 -1318.796 -1318.796 908.39748 1682.0047 860.16167 183.02608 -1318.796 0 1360300 -1318.7988 -1318.7988 2.7819645 7.3833368 10.376439 -9.4138819 -1318.7988 0 1360400 -1318.7989 -1318.7989 -4.8830189 2.9678794 -16.82049 -0.79644573 -1318.7989 0 1360500 -1318.7989 -1318.7989 -0.84284145 -2.0588202 0.93573114 -1.4054353 -1318.7989 0 1360600 -1318.7989 -1318.7989 -0.72532745 -1.8955091 -3.6262595 3.3457863 -1318.7989 0 1360700 -1318.7989 -1318.7989 -0.49546336 -1.2929648 0.84597991 -1.0394052 -1318.7989 0 1360800 -1318.7989 -1318.7989 -0.041488917 -0.025945855 0.17768057 -0.27620147 -1318.7989 0 1360900 -1318.7989 -1318.7989 0.0040542784 -0.0071719279 -0.028068562 0.047403325 -1318.7989 0 1361000 -1318.7989 -1318.7989 0.00012076157 0.00012975419 0.00043604163 -0.00020351112 -1318.7989 0 1361027 -1318.7989 -1318.7989 -4.5753921e-07 -1.9879788e-07 -1.152608e-06 -2.1211771e-08 -1318.7989 0 Loop time of 1.64994 on 1 procs for 867 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 = -1318.75001956 -1318.79885574 -1318.79885574 Force two-norm initial, final = 9.56613 3.186e-09 Force max component initial, final = 9.09761 1.16919e-09 Final line search alpha, max atom move = 1 1.16919e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2166 | 1.2166 | 1.2166 | 0.0 | 73.74 Neigh | 0.20674 | 0.20674 | 0.20674 | 0.0 | 12.53 Comm | 0.068995 | 0.068995 | 0.068995 | 0.0 | 4.18 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.07 Other | | 0.1561 | | | 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: 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 = 175 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 : 1361027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361027 -1319.438 -1319.438 -3251.1914 980.27382 -924.22328 -9809.6247 -1319.438 0 1361100 -1319.4952 -1319.4952 -176.51549 100.60434 -341.69727 -288.45354 -1319.4952 0 1361200 -1319.4965 -1319.4965 -5.8593134 -4.706621 -4.9025477 -7.9687717 -1319.4965 0 1361300 -1319.4965 -1319.4965 -36.785204 -38.051165 -4.7999467 -67.504502 -1319.4965 0 1361400 -1319.4965 -1319.4965 -2.1755437 -1.2193062 -1.6930445 -3.6142805 -1319.4965 0 1361500 -1319.4965 -1319.4965 -0.81157128 -0.69483288 -0.75211318 -0.98776778 -1319.4965 0 1361600 -1319.4965 -1319.4965 -0.41931983 -0.24492793 0.13265531 -1.1456869 -1319.4965 0 1361700 -1319.4965 -1319.4965 -0.26346243 -0.54218217 -0.2594712 0.011266093 -1319.4965 0 1361800 -1319.4965 -1319.4965 -0.1881211 0.97789787 -0.75102899 -0.79123216 -1319.4965 0 1361900 -1319.4965 -1319.4965 0.00021428322 0.00071347364 0.00090847827 -0.00097910224 -1319.4965 0 1362000 -1319.4965 -1319.4965 5.8183075e-07 -3.5471566e-06 7.5324282e-06 -2.2397793e-06 -1319.4965 0 1362080 -1319.4965 -1319.4965 1.2453469e-08 1.2089854e-08 1.4019146e-08 1.1251407e-08 -1319.4965 0 Loop time of 1.87502 on 1 procs for 1053 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.43802724 -1319.49649196 -1319.49649196 Force two-norm initial, final = 10.4553 3.33239e-11 Force max component initial, final = 9.95031 1.42152e-11 Final line search alpha, max atom move = 1 1.42152e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.418 | 1.418 | 1.418 | 0.0 | 75.63 Neigh | 0.19117 | 0.19117 | 0.19117 | 0.0 | 10.20 Comm | 0.075777 | 0.075777 | 0.075777 | 0.0 | 4.04 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0015094 | 0.0015094 | 0.0015094 | 0.0 | 0.08 Other | | 0.1883 | | | 10.04 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: 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 = 162 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 : 1362080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362080 -1320.155 -1320.155 -3319.8162 942.13429 -1036.375 -9865.208 -1320.155 0 1362100 -1320.2082 -1320.2082 -139.34275 1016.0063 -165.78647 -1268.2481 -1320.2082 0 1362200 -1320.2154 -1320.2154 66.305304 68.530473 337.39661 -207.01117 -1320.2154 0 1362300 -1320.2157 -1320.2157 16.837172 55.180611 25.117188 -29.786285 -1320.2157 0 1362400 -1320.2157 -1320.2157 4.2523119 4.2674943 7.654891 0.83455038 -1320.2157 0 1362500 -1320.2157 -1320.2157 1.4042278 12.126669 -5.4580853 -2.4559 -1320.2157 0 1362600 -1320.2157 -1320.2157 0.06776596 -0.52145346 0.87751324 -0.1527619 -1320.2157 0 1362637 -1320.2157 -1320.2157 0.055495264 0.10983934 -0.3403687 0.39701516 -1320.2157 0 Loop time of 1.21963 on 1 procs for 557 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 = -1320.15504022 -1320.21574646 -1320.21574646 Force two-norm initial, final = 10.53 0.000598685 Force max component initial, final = 10.0026 0.000402566 Final line search alpha, max atom move = 1 0.000402566 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79309 | 0.79309 | 0.79309 | 0.0 | 65.03 Neigh | 0.27234 | 0.27234 | 0.27234 | 0.0 | 22.33 Comm | 0.050559 | 0.050559 | 0.050559 | 0.0 | 4.15 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.07 Other | | 0.1026 | | | 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: 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 = 226 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 : 1362637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362637 -1320.8295 -1320.8295 -3038.816 883.75169 -1017.0129 -8983.1869 -1320.8295 0 1362700 -1320.878 -1320.878 -424.83699 115.10308 -380.63075 -1008.9833 -1320.878 0 1362800 -1320.8806 -1320.8806 -29.327604 -28.580566 -39.400229 -20.002019 -1320.8806 0 1362900 -1320.8806 -1320.8806 -38.785417 -60.251678 -47.827888 -8.2766864 -1320.8806 0 1363000 -1320.8806 -1320.8806 -3.5350537 2.4066306 1.3716385 -14.38343 -1320.8806 0 1363100 -1320.8806 -1320.8806 -0.22535335 -0.37000231 0.0022435 -0.30830124 -1320.8806 0 1363200 -1320.8806 -1320.8806 0.016684062 0.013519877 0.017578852 0.018953457 -1320.8806 0 1363300 -1320.8806 -1320.8806 -0.013083606 -0.0099750793 -0.011542586 -0.017733152 -1320.8806 0 1363305 -1320.8806 -1320.8806 0.014654569 0.017545633 0.0073049345 0.01911314 -1320.8806 0 Loop time of 1.33472 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 = -1320.82949021 -1320.88064092 -1320.88064092 Force two-norm initial, final = 9.60715 2.76442e-05 Force max component initial, final = 9.10452 1.93727e-05 Final line search alpha, max atom move = 1 1.93727e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8819 | 0.8819 | 0.8819 | 0.0 | 66.07 Neigh | 0.27818 | 0.27818 | 0.27818 | 0.0 | 20.84 Comm | 0.056733 | 0.056733 | 0.056733 | 0.0 | 4.25 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.06 Other | | 0.1168 | | | 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: 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 = 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 : 1363305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363305 -1321.356 -1321.356 -2308.1155 736.47702 -858.65979 -6802.1636 -1321.356 0 1363400 -1321.3846 -1321.3846 76.600913 -66.074911 206.05492 89.82273 -1321.3846 0 1363500 -1321.3854 -1321.3854 28.893067 51.390288 6.5503647 28.738548 -1321.3854 0 1363600 -1321.3854 -1321.3854 1.8830727 -1.5076096 -2.0231164 9.1799442 -1321.3854 0 1363700 -1321.3854 -1321.3854 -0.76225166 -1.0976256 -1.4877896 0.2986602 -1321.3854 0 1363800 -1321.3854 -1321.3854 0.098461519 -0.024873214 0.29306051 0.027197262 -1321.3854 0 1363896 -1321.3854 -1321.3854 0.0039767707 0.0093522179 -0.014829944 0.017408039 -1321.3854 0 Loop time of 1.18282 on 1 procs for 591 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 = -1321.35601783 -1321.38543904 -1321.38543904 Force two-norm initial, final = 7.29881 2.5897e-05 Force max component initial, final = 6.89151 1.76378e-05 Final line search alpha, max atom move = 1 1.76378e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78086 | 0.78086 | 0.78086 | 0.0 | 66.02 Neigh | 0.2457 | 0.2457 | 0.2457 | 0.0 | 20.77 Comm | 0.046275 | 0.046275 | 0.046275 | 0.0 | 3.91 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.07 Other | | 0.109 | | | 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: 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 = 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 : 1363896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363896 -1321.6105 -1321.6105 -1086.7166 498.61267 -544.08346 -3214.6791 -1321.6105 0 1363900 -1321.6141 -1321.6141 280.93423 805.08462 2528.4853 -2490.7672 -1321.6141 0 1364000 -1321.6169 -1321.6169 -13.101111 -16.382171 -12.679037 -10.242125 -1321.6169 0 1364100 -1321.6169 -1321.6169 4.6392774 2.0009017 6.2853191 5.6316115 -1321.6169 0 1364200 -1321.6169 -1321.6169 2.4079497 2.8329208 -0.22598702 4.6169154 -1321.6169 0 1364300 -1321.6169 -1321.6169 -0.71551277 -0.070315422 -1.8878183 -0.18840452 -1321.6169 0 1364400 -1321.6169 -1321.6169 -0.0083050947 0.018669811 -0.031158175 -0.012426921 -1321.6169 0 1364500 -1321.6169 -1321.6169 -0.00010454558 -6.7686647e-05 -0.00021692617 -2.9023919e-05 -1321.6169 0 1364600 -1321.6169 -1321.6169 3.6131861e-07 2.0610084e-06 2.0699749e-06 -3.0470274e-06 -1321.6169 0 1364656 -1321.6169 -1321.6169 -9.4930505e-08 -5.0050504e-07 1.1444849e-06 -9.2877135e-07 -1321.6169 0 Loop time of 1.3084 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.6105272 -1321.61691357 -1321.61691357 Force two-norm initial, final = 3.48774 1.60329e-09 Force max component initial, final = 3.25605 1.15913e-09 Final line search alpha, max atom move = 1 1.15913e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98752 | 0.98752 | 0.98752 | 0.0 | 75.48 Neigh | 0.139 | 0.139 | 0.139 | 0.0 | 10.62 Comm | 0.051839 | 0.051839 | 0.051839 | 0.0 | 3.96 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.08 Other | | 0.1288 | | | 9.84 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: 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 = 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 : 1364656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364656 -1321.5067 -1321.5067 536.01424 201.02622 -118.78006 1525.7965 -1321.5067 0 1364700 -1321.508 -1321.508 1.0602657 9.0600002 8.2785777 -14.157781 -1321.508 0 1364800 -1321.508 -1321.508 -0.37534138 -0.49988105 0.037268515 -0.6634116 -1321.508 0 1364900 -1321.508 -1321.508 -0.32487842 -0.35087312 -0.25933766 -0.36442448 -1321.508 0 1365000 -1321.508 -1321.508 -0.022203214 -0.022870469 -0.079361251 0.035622078 -1321.508 0 1365100 -1321.508 -1321.508 -5.0308736e-05 -0.00047110569 0.00046524004 -0.00014506056 -1321.508 0 1365200 -1321.508 -1321.508 -1.3166239e-07 -7.5802717e-07 1.3949713e-06 -1.0319313e-06 -1321.508 0 1365300 -1321.508 -1321.508 4.1264571e-09 1.1696402e-08 -1.8234164e-09 2.5063854e-09 -1321.508 0 1365313 -1321.508 -1321.508 7.6116372e-09 9.1581606e-09 -1.8188613e-09 1.5495612e-08 -1321.508 0 Loop time of 1.14323 on 1 procs for 657 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 = -1321.5066773 -1321.5080331 -1321.5080331 Force two-norm initial, final = 1.63382 2.19561e-11 Force max component initial, final = 1.54525 1.5693e-11 Final line search alpha, max atom move = 1 1.5693e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89873 | 0.89873 | 0.89873 | 0.0 | 78.61 Neigh | 0.082545 | 0.082545 | 0.082545 | 0.0 | 7.22 Comm | 0.044011 | 0.044011 | 0.044011 | 0.0 | 3.85 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.08 Other | | 0.1168 | | | 10.22 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: 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 = 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 : 1365313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365313 -1321.0586 -1321.0586 2196.1868 -104.05664 342.40535 6350.2118 -1321.0586 0 1365400 -1321.0807 -1321.0807 14.921442 -65.932537 39.754538 70.942327 -1321.0807 0 1365500 -1321.081 -1321.081 -3.3727722 3.4773309 -12.33306 -1.2625875 -1321.081 0 1365600 -1321.081 -1321.081 0.61266779 0.54312997 0.64843356 0.64643984 -1321.081 0 1365700 -1321.081 -1321.081 0.27906248 0.26308334 0.32502103 0.24908307 -1321.081 0 1365771 -1321.081 -1321.081 0.00032661053 0.018479289 0.050526716 -0.068026173 -1321.081 0 Loop time of 0.904762 on 1 procs for 458 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 = -1321.05862553 -1321.08095521 -1321.08095521 Force two-norm initial, final = 6.73793 8.82905e-05 Force max component initial, final = 6.43153 6.88936e-05 Final line search alpha, max atom move = 1 6.88936e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62064 | 0.62064 | 0.62064 | 0.0 | 68.60 Neigh | 0.16074 | 0.16074 | 0.16074 | 0.0 | 17.77 Comm | 0.038513 | 0.038513 | 0.038513 | 0.0 | 4.26 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.07 Other | | 0.08407 | | | 9.29 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: 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 = 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 : 1365771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365771 -1320.3787 -1320.3787 3414.9263 -539.5203 688.95661 10095.343 -1320.3787 0 1365800 -1320.4276 -1320.4276 373.19816 394.8005 653.70713 71.086836 -1320.4276 0 1365900 -1320.4321 -1320.4321 -16.930921 -25.770872 34.283441 -59.305332 -1320.4321 0 1366000 -1320.4321 -1320.4321 0.98086918 -9.5983387 9.4079671 3.1329792 -1320.4321 0 1366100 -1320.4321 -1320.4321 -20.69043 -23.17719 -29.396766 -9.4973341 -1320.4321 0 1366200 -1320.4321 -1320.4321 1.1928131 0.41696249 3.0182818 0.14319512 -1320.4321 0 1366300 -1320.4321 -1320.4321 0.0069813453 0.0018407655 0.013895779 0.0052074912 -1320.4321 0 1366400 -1320.4321 -1320.4321 -0.0011499664 0.00038769844 -0.00070729201 -0.0031303058 -1320.4321 0 1366480 -1320.4321 -1320.4321 3.341592e-05 -2.5747779e-05 8.7461454e-05 3.8534086e-05 -1320.4321 0 Loop time of 1.38607 on 1 procs for 709 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.37870987 -1320.43209997 -1320.43209997 Force two-norm initial, final = 10.7264 2.51972e-07 Force max component initial, final = 10.2269 8.86268e-08 Final line search alpha, max atom move = 1 8.86268e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95747 | 0.95747 | 0.95747 | 0.0 | 69.08 Neigh | 0.23804 | 0.23804 | 0.23804 | 0.0 | 17.17 Comm | 0.059103 | 0.059103 | 0.059103 | 0.0 | 4.26 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.08 Other | | 0.1301 | | | 9.39 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: 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 = 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 : 1366480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366480 -1319.6028 -1319.6028 4088.7198 -724.29752 865.46537 12124.992 -1319.6028 0 1366500 -1319.669 -1319.669 -2617.1835 -1229.1719 -4166.1407 -2456.2381 -1319.669 0 1366600 -1319.677 -1319.677 7.339902 44.112357 -31.755491 9.6628402 -1319.677 0 1366700 -1319.6773 -1319.6773 -63.920919 -81.402641 -138.09917 27.739053 -1319.6773 0 1366800 -1319.6773 -1319.6773 -2.4290137 -3.5056027 -0.56422008 -3.2172184 -1319.6773 0 1366900 -1319.6773 -1319.6773 -1.4325996 -0.71752501 -0.53234703 -3.0479268 -1319.6773 0 1367000 -1319.6773 -1319.6773 -0.01401588 -0.0055140278 -0.027359359 -0.0091742525 -1319.6773 0 1367100 -1319.6773 -1319.6773 -0.0033796501 0.0067995776 -0.007754638 -0.0091838899 -1319.6773 0 1367114 -1319.6773 -1319.6773 -0.00050765065 -0.0031864828 0.00056429241 0.0010992384 -1319.6773 0 Loop time of 1.32105 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.60281358 -1319.67728386 -1319.67728386 Force two-norm initial, final = 12.8855 3.66539e-06 Force max component initial, final = 12.2873 3.23093e-06 Final line search alpha, max atom move = 1 3.23093e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87504 | 0.87504 | 0.87504 | 0.0 | 66.24 Neigh | 0.26826 | 0.26826 | 0.26826 | 0.0 | 20.31 Comm | 0.056547 | 0.056547 | 0.056547 | 0.0 | 4.28 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.07 Other | | 0.1201 | | | 9.09 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: 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 = 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 : 1367114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367114 -1318.831 -1318.831 4195.8677 -936.94231 916.56076 12607.985 -1318.831 0 1367200 -1318.9088 -1318.9088 229.05174 -257.00949 536.22543 407.93928 -1318.9088 0 1367300 -1318.9099 -1318.9099 -13.760064 -5.4538351 -14.238025 -21.588331 -1318.9099 0 1367400 -1318.9099 -1318.9099 6.8188519 22.058835 -5.5879005 3.9856208 -1318.9099 0 1367500 -1318.9099 -1318.9099 0.045529217 0.012053822 -0.17088617 0.29542 -1318.9099 0 1367600 -1318.9099 -1318.9099 0.015289185 -0.099793096 0.024666971 0.12099368 -1318.9099 0 1367700 -1318.9099 -1318.9099 -0.008602819 -0.013398697 -0.0035567131 -0.0088530471 -1318.9099 0 1367800 -1318.9099 -1318.9099 -1.5284417e-05 1.0739511e-05 -7.6424102e-05 1.9831338e-05 -1318.9099 0 1367900 -1318.9099 -1318.9099 1.3170451e-07 -1.2557765e-07 3.4504374e-07 1.7564744e-07 -1318.9099 0 1367944 -1318.9099 -1318.9099 1.7106158e-08 1.0141125e-08 2.8374817e-10 4.0893602e-08 -1318.9099 0 Loop time of 1.53713 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.8309811 -1318.90994581 -1318.90994581 Force two-norm initial, final = 13.4066 5.11124e-11 Force max component initial, final = 12.7821 4.14562e-11 Final line search alpha, max atom move = 1 4.14562e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1291 | 1.1291 | 1.1291 | 0.0 | 73.46 Neigh | 0.19149 | 0.19149 | 0.19149 | 0.0 | 12.46 Comm | 0.062558 | 0.062558 | 0.062558 | 0.0 | 4.07 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.08 Other | | 0.1525 | | | 9.92 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: 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 = 167 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 : 1367944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367944 -1319.2942 -1319.2942 -1942.8766 -407.65941 385.5192 -5806.4896 -1319.2942 0 1368000 -1319.3133 -1319.3133 36.198215 -26.129175 8.3439925 126.37983 -1319.3133 0 1368100 -1319.314 -1319.314 17.074548 16.922945 8.7520375 25.548662 -1319.314 0 1368200 -1319.314 -1319.314 -10.970233 -16.122837 -6.6311099 -10.156753 -1319.314 0 1368300 -1319.314 -1319.314 0.23493256 -0.19061062 0.12729785 0.76811046 -1319.314 0 1368400 -1319.314 -1319.314 -0.59328765 -0.87188775 -1.4657432 0.557768 -1319.314 0 1368500 -1319.314 -1319.314 -0.022702857 -0.040425544 -0.029283591 0.0016005642 -1319.314 0 1368600 -1319.314 -1319.314 0.0042714984 0.0097206574 -0.0087050579 0.011798896 -1319.314 0 1368700 -1319.314 -1319.314 -9.0665363e-05 0.00049571906 0.00037572314 -0.0011434383 -1319.314 0 1368788 -1319.314 -1319.314 5.2256956e-08 1.4581987e-07 -1.5256357e-07 1.6351457e-07 -1319.314 0 Loop time of 1.62074 on 1 procs for 844 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.29415995 -1319.31404228 -1319.31404228 Force two-norm initial, final = 6.16708 3.2737e-10 Force max component initial, final = 5.88934 1.65852e-10 Final line search alpha, max atom move = 1 1.65852e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2288 | 1.2288 | 1.2288 | 0.0 | 75.82 Neigh | 0.18248 | 0.18248 | 0.18248 | 0.0 | 11.26 Comm | 0.058481 | 0.058481 | 0.058481 | 0.0 | 3.61 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.07 Other | | 0.1496 | | | 9.23 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: 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 = 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 : 1368788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368788 -1318.5397 -1318.5397 3810.309 -1219.2994 1053.5439 11596.682 -1318.5397 0 1368800 -1318.5941 -1318.5941 -145.32152 -562.1596 108.58051 17.61453 -1318.5941 0 1368900 -1318.6069 -1318.6069 303.13223 394.62911 230.59 284.17758 -1318.6069 0 1369000 -1318.6071 -1318.6071 -34.063899 -54.668833 -53.178057 5.655192 -1318.6071 0 1369100 -1318.6071 -1318.6071 2.433826 2.7124906 -4.6916711 9.2806585 -1318.6071 0 1369200 -1318.6071 -1318.6071 -5.9583727 -6.5648641 1.149991 -12.460245 -1318.6071 0 1369300 -1318.6071 -1318.6071 -0.073402822 0.12926041 -0.15637705 -0.19309183 -1318.6071 0 1369301 -1318.6071 -1318.6071 0.29197635 0.029993251 0.34932432 0.49661149 -1318.6071 0 Loop time of 1.09199 on 1 procs for 513 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 = -1318.53965132 -1318.60710891 -1318.60710891 Force two-norm initial, final = 12.3797 0.000727494 Force max component initial, final = 11.7593 0.000503554 Final line search alpha, max atom move = 1 0.000503554 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68546 | 0.68546 | 0.68546 | 0.0 | 62.77 Neigh | 0.27404 | 0.27404 | 0.27404 | 0.0 | 25.10 Comm | 0.046721 | 0.046721 | 0.046721 | 0.0 | 4.28 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.06 Other | | 0.08491 | | | 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: 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 = 239 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 : 1369301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369301 -1317.917 -1317.917 3476.4735 -1100.8093 937.56722 10592.663 -1317.917 0 1369400 -1317.9722 -1317.9722 40.021404 26.402616 27.218437 66.443158 -1317.9722 0 1369500 -1317.9726 -1317.9726 -27.471586 -43.266758 -25.686825 -13.461174 -1317.9726 0 1369600 -1317.9726 -1317.9726 10.74241 10.569383 18.016524 3.6413227 -1317.9726 0 1369700 -1317.9726 -1317.9726 1.3548182 2.0422622 -2.1532978 4.1754901 -1317.9726 0 1369800 -1317.9726 -1317.9726 -0.07482611 -0.066078041 0.13984578 -0.29824607 -1317.9726 0 1369900 -1317.9726 -1317.9726 0.054673882 0.045110985 0.065338618 0.053572043 -1317.9726 0 1370000 -1317.9726 -1317.9726 -0.15057104 -0.18714697 -0.15309262 -0.11147352 -1317.9726 0 1370100 -1317.9726 -1317.9726 0.0025985175 0.0093150034 -0.014357041 0.01283759 -1317.9726 0 1370200 -1317.9726 -1317.9726 0.0004730857 0.00061933879 0.00051241666 0.00028750164 -1317.9726 0 1370300 -1317.9726 -1317.9726 0.00012419028 0.00040046472 4.6196342e-06 -3.2513523e-05 -1317.9726 0 1370400 -1317.9726 -1317.9726 -6.0046077e-08 1.4744178e-07 -1.4609745e-07 -1.8148256e-07 -1317.9726 0 1370462 -1317.9726 -1317.9726 -9.0199152e-08 -1.5169199e-07 -2.6176292e-08 -9.2729171e-08 -1317.9726 0 Loop time of 2.01816 on 1 procs for 1161 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 = -1317.91701275 -1317.97258634 -1317.97258634 Force two-norm initial, final = 11.2966 1.87089e-10 Force max component initial, final = 10.7458 1.53957e-10 Final line search alpha, max atom move = 1 1.53957e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5019 | 1.5019 | 1.5019 | 0.0 | 74.42 Neigh | 0.23649 | 0.23649 | 0.23649 | 0.0 | 11.72 Comm | 0.094192 | 0.094192 | 0.094192 | 0.0 | 4.67 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.02 Modify | 0.0015285 | 0.0015285 | 0.0015285 | 0.0 | 0.08 Other | | 0.1837 | | | 9.10 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: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 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 : 1370462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370462 -1317.3889 -1317.3889 3003.5154 -937.86237 796.38071 9152.0277 -1317.3889 0 1370500 -1317.428 -1317.428 4.5364293 -56.99355 25.035474 45.567364 -1317.428 0 1370600 -1317.4303 -1317.4303 4.8019641 -14.127841 28.017058 0.51667594 -1317.4303 0 1370700 -1317.4303 -1317.4303 1.8461171 -1.877805 16.14634 -8.7301834 -1317.4303 0 1370800 -1317.4303 -1317.4303 -3.1895683 -4.0310192 1.1366622 -6.674348 -1317.4303 0 1370900 -1317.4303 -1317.4303 -0.22683591 -1.2121355 0.43340791 0.098219837 -1317.4303 0 1371000 -1317.4303 -1317.4303 0.027849385 0.081346409 -0.0013851181 0.003586866 -1317.4303 0 1371100 -1317.4303 -1317.4303 -0.0015067951 -0.0076368847 0.0040945669 -0.0009780674 -1317.4303 0 1371200 -1317.4303 -1317.4303 -1.3712989e-05 -0.00028480144 -0.00029922072 0.00054288319 -1317.4303 0 1371242 -1317.4303 -1317.4303 2.9355321e-06 3.2515569e-06 2.3335497e-06 3.2214897e-06 -1317.4303 0 Loop time of 1.49883 on 1 procs for 780 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.38887263 -1317.43031389 -1317.43031389 Force two-norm initial, final = 9.75167 5.2338e-09 Force max component initial, final = 9.28795 3.30118e-09 Final line search alpha, max atom move = 1 3.30118e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0698 | 1.0698 | 1.0698 | 0.0 | 71.38 Neigh | 0.22245 | 0.22245 | 0.22245 | 0.0 | 14.84 Comm | 0.064623 | 0.064623 | 0.064623 | 0.0 | 4.31 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.07 Other | | 0.1406 | | | 9.38 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: 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 = 167 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 : 1371242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371242 -1316.9618 -1316.9618 2418.7749 -821.49206 622.27225 7455.5445 -1316.9618 0 1371300 -1316.9888 -1316.9888 -16.200335 95.639904 122.3017 -266.54261 -1316.9888 0 1371400 -1316.9895 -1316.9895 31.808861 -4.7340974 50.644126 49.516553 -1316.9895 0 1371500 -1316.9896 -1316.9896 -25.962037 -26.45719 -29.637638 -21.791283 -1316.9896 0 1371600 -1316.9896 -1316.9896 1.3760025 0.52115272 0.28859964 3.3182551 -1316.9896 0 1371700 -1316.9896 -1316.9896 -0.1355217 0.19180566 -0.15112955 -0.44724122 -1316.9896 0 1371800 -1316.9896 -1316.9896 0.0047398316 0.049597224 0.19179734 -0.22717507 -1316.9896 0 1371900 -1316.9896 -1316.9896 0.42939355 0.73719377 0.58236264 -0.031375776 -1316.9896 0 1371948 -1316.9896 -1316.9896 -0.26623925 -0.30346084 -0.24461889 -0.25063802 -1316.9896 0 Loop time of 1.83169 on 1 procs for 706 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.96180134 -1316.98957059 -1316.98957059 Force two-norm initial, final = 7.9457 0.0004823 Force max component initial, final = 7.5689 0.000308177 Final line search alpha, max atom move = 1 0.000308177 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2738 | 1.2738 | 1.2738 | 0.0 | 69.54 Neigh | 0.2823 | 0.2823 | 0.2823 | 0.0 | 15.41 Comm | 0.10033 | 0.10033 | 0.10033 | 0.0 | 5.48 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.05 Other | | 0.1741 | | | 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: 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 = 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 : 1371948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371948 -1316.6369 -1316.6369 1858.4133 -647.7205 480.13852 5742.8219 -1316.6369 0 1372000 -1316.6526 -1316.6526 -105.13492 174.90778 -41.595002 -448.71754 -1316.6526 0 1372100 -1316.6533 -1316.6533 -70.081879 -53.100596 -48.752131 -108.39291 -1316.6533 0 1372200 -1316.6533 -1316.6533 4.9646394 25.535814 -4.3790973 -6.2627985 -1316.6533 0 1372300 -1316.6533 -1316.6533 -0.24741662 -0.66768862 -0.19640027 0.12183903 -1316.6533 0 1372400 -1316.6533 -1316.6533 0.26353821 0.082642058 0.19450032 0.51347225 -1316.6533 0 1372500 -1316.6533 -1316.6533 0.1676572 0.38107343 0.03557303 0.086325132 -1316.6533 0 1372534 -1316.6533 -1316.6533 -0.23339856 -0.32320509 -0.082925735 -0.29406486 -1316.6533 0 Loop time of 1.24207 on 1 procs for 586 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.6368594 -1316.65328461 -1316.65328461 Force two-norm initial, final = 6.11688 0.00062547 Force max component initial, final = 5.83184 0.000328298 Final line search alpha, max atom move = 1 0.000328298 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80419 | 0.80419 | 0.80419 | 0.0 | 64.75 Neigh | 0.2629 | 0.2629 | 0.2629 | 0.0 | 21.17 Comm | 0.076131 | 0.076131 | 0.076131 | 0.0 | 6.13 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.07 Other | | 0.09779 | | | 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: 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 = 210 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 : 1372534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372534 -1316.4132 -1316.4132 1259.8372 -499.4962 335.68787 3943.3199 -1316.4132 0 1372600 -1316.4208 -1316.4208 -45.532561 -77.824624 3.00189 -61.774949 -1316.4208 0 1372700 -1316.4211 -1316.4211 -44.145917 -55.800039 -44.380663 -32.257048 -1316.4211 0 1372800 -1316.4211 -1316.4211 3.7890045 9.681664 -5.1161622 6.8015118 -1316.4211 0 1372900 -1316.4211 -1316.4211 -0.080563509 0.043555978 -0.15947246 -0.12577404 -1316.4211 0 1373000 -1316.4211 -1316.4211 0.0042979657 0.0049454505 0.0063042127 0.0016442338 -1316.4211 0 1373100 -1316.4211 -1316.4211 0.00032525237 7.2660189e-05 0.00035989329 0.00054320363 -1316.4211 0 1373200 -1316.4211 -1316.4211 -1.904387e-08 -8.4591768e-08 -1.0481628e-07 1.3227643e-07 -1316.4211 0 1373249 -1316.4211 -1316.4211 3.7448999e-08 -6.8851918e-09 9.9374465e-08 1.9857724e-08 -1316.4211 0 Loop time of 1.21426 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.41319439 -1316.42106345 -1316.42106345 Force two-norm initial, final = 4.20638 1.38624e-10 Force max component initial, final = 4.00535 1.00952e-10 Final line search alpha, max atom move = 1 1.00952e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89951 | 0.89951 | 0.89951 | 0.0 | 74.08 Neigh | 0.14908 | 0.14908 | 0.14908 | 0.0 | 12.28 Comm | 0.04959 | 0.04959 | 0.04959 | 0.0 | 4.08 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.08 Other | | 0.115 | | | 9.47 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: 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 = 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 : 1373249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373249 -1316.2898 -1316.2898 715.12337 -207.94886 178.78571 2174.5333 -1316.2898 0 1373300 -1316.2921 -1316.2921 -22.921781 -61.422196 -84.877194 77.534047 -1316.2921 0 1373400 -1316.2923 -1316.2923 6.8350804 6.8693652 15.326861 -1.6909854 -1316.2923 0 1373500 -1316.2923 -1316.2923 1.6682928 2.0364696 2.0693576 0.89905107 -1316.2923 0 1373600 -1316.2923 -1316.2923 -0.35476087 -0.45468395 -0.41285076 -0.19674791 -1316.2923 0 1373700 -1316.2923 -1316.2923 0.075350931 0.076063312 0.09074065 0.059248832 -1316.2923 0 1373800 -1316.2923 -1316.2923 -0.0070036753 7.1312191e-06 -0.012457543 -0.0085606146 -1316.2923 0 1373900 -1316.2923 -1316.2923 -6.7255253e-05 2.7135751e-05 -6.9096688e-05 -0.00015980482 -1316.2923 0 1373961 -1316.2923 -1316.2923 3.5269678e-06 5.1885228e-06 -6.2641696e-06 1.165655e-05 -1316.2923 0 Loop time of 1.22435 on 1 procs for 712 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 = -1316.28981708 -1316.29226179 -1316.29226179 Force two-norm initial, final = 2.31211 2.63082e-08 Force max component initial, final = 2.20909 1.18418e-08 Final line search alpha, max atom move = 1 1.18418e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91322 | 0.91322 | 0.91322 | 0.0 | 74.59 Neigh | 0.14819 | 0.14819 | 0.14819 | 0.0 | 12.10 Comm | 0.047289 | 0.047289 | 0.047289 | 0.0 | 3.86 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.07 Other | | 0.1145 | | | 9.35 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: 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 = 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 : 1373961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373961 -1316.2655 -1316.2655 164.61368 -28.078179 60.79301 461.1262 -1316.2655 0 1374000 -1316.2656 -1316.2656 -5.0174128 -5.9814859 -6.2357654 -2.8349872 -1316.2656 0 1374100 -1316.2656 -1316.2656 0.8085663 0.23655967 1.0906393 1.0984999 -1316.2656 0 1374200 -1316.2656 -1316.2656 -0.33214936 -0.27672766 -0.48829741 -0.231423 -1316.2656 0 1374237 -1316.2656 -1316.2656 -0.16103207 -0.18446453 -0.10462697 -0.1940047 -1316.2656 0 Loop time of 0.519116 on 1 procs for 276 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.26547746 -1316.26558733 -1316.26558733 Force two-norm initial, final = 0.490934 0.000396644 Force max component initial, final = 0.468497 0.000197106 Final line search alpha, max atom move = 1 0.000197106 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37769 | 0.37769 | 0.37769 | 0.0 | 72.76 Neigh | 0.069279 | 0.069279 | 0.069279 | 0.0 | 13.35 Comm | 0.021709 | 0.021709 | 0.021709 | 0.0 | 4.18 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.08 Other | | 0.04993 | | | 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: 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 = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374237 -1316.3407 -1316.3407 -404.4778 152.432 -109.43121 -1256.4342 -1316.3407 0 1374300 -1316.3415 -1316.3415 59.615568 7.8859619 -38.886965 209.84771 -1316.3415 0 1374400 -1316.3415 -1316.3415 -9.4434041 -4.6665294 -14.402544 -9.2611391 -1316.3415 0 1374500 -1316.3415 -1316.3415 -0.38866307 -0.5037018 -0.3301444 -0.33214301 -1316.3415 0 1374564 -1316.3415 -1316.3415 0.02815407 0.00077367273 -0.038577953 0.12226649 -1316.3415 0 Loop time of 0.677786 on 1 procs for 327 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.34067105 -1316.34148614 -1316.34148614 Force two-norm initial, final = 1.33745 0.000191219 Force max component initial, final = 1.27654 0.000124223 Final line search alpha, max atom move = 1 0.000124223 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4701 | 0.4701 | 0.4701 | 0.0 | 69.36 Neigh | 0.1345 | 0.1345 | 0.1345 | 0.0 | 19.84 Comm | 0.023204 | 0.023204 | 0.023204 | 0.0 | 3.42 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.05 Other | | 0.04955 | | | 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: 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 = 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 : 1374564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374564 -1316.5153 -1316.5153 -905.70669 356.37047 -229.32422 -2844.1663 -1316.5153 0 1374600 -1316.5194 -1316.5194 -25.141751 -93.751711 -11.155167 29.481624 -1316.5194 0 1374700 -1316.5197 -1316.5197 15.334792 -1.7015156 28.783825 18.922067 -1316.5197 0 1374800 -1316.5198 -1316.5198 1.7255779 -3.3359639 4.2072875 4.3054102 -1316.5198 0 1374900 -1316.5198 -1316.5198 0.94640116 4.4973942 1.1234927 -2.7816834 -1316.5198 0 1375000 -1316.5198 -1316.5198 0.039063033 0.064024151 0.031367622 0.021797324 -1316.5198 0 1375100 -1316.5198 -1316.5198 0.0037515067 0.0018242061 0.0053437638 0.0040865502 -1316.5198 0 1375200 -1316.5198 -1316.5198 -1.1897862e-05 6.0713063e-05 -4.3284608e-05 -5.312204e-05 -1316.5198 0 1375292 -1316.5198 -1316.5198 7.2538035e-07 4.8899418e-07 8.8961696e-07 7.9752989e-07 -1316.5198 0 Loop time of 1.57839 on 1 procs for 728 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.51532677 -1316.51975265 -1316.51975265 Force two-norm initial, final = 3.0332 1.31478e-09 Force max component initial, final = 2.88953 9.03709e-10 Final line search alpha, max atom move = 1 9.03709e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1243 | 1.1243 | 1.1243 | 0.0 | 71.23 Neigh | 0.25536 | 0.25536 | 0.25536 | 0.0 | 16.18 Comm | 0.059517 | 0.059517 | 0.059517 | 0.0 | 3.77 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.07 Other | | 0.138 | | | 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: 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 = 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 : 1375292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375292 -1316.7906 -1316.7906 -1456.6073 485.83796 -394.7101 -4460.9498 -1316.7906 0 1375300 -1316.7981 -1316.7981 -514.32202 -761.22242 -237.50166 -544.24199 -1316.7981 0 1375400 -1316.8015 -1316.8015 -3.284851 0.092618038 9.3716594 -19.31883 -1316.8015 0 1375500 -1316.8015 -1316.8015 3.5251954 4.8810064 4.8374029 0.85717693 -1316.8015 0 1375600 -1316.8015 -1316.8015 -1.0486957 0.38883596 -3.6013782 0.066454986 -1316.8015 0 1375700 -1316.8015 -1316.8015 0.89086918 0.99825429 0.051152846 1.6232004 -1316.8015 0 1375800 -1316.8015 -1316.8015 -0.012004112 -0.013693402 -0.0033958908 -0.018923044 -1316.8015 0 1375900 -1316.8015 -1316.8015 0.0032137553 0.012218482 -0.002757777 0.00018056045 -1316.8015 0 1376000 -1316.8015 -1316.8015 2.3872411e-06 -8.3778754e-05 -0.00015576406 0.00024670454 -1316.8015 0 1376100 -1316.8015 -1316.8015 5.3043976e-08 6.8826933e-08 3.4181589e-08 5.6123408e-08 -1316.8015 0 1376112 -1316.8015 -1316.8015 2.7559492e-08 1.812859e-08 1.708295e-08 4.7466935e-08 -1316.8015 0 Loop time of 1.60776 on 1 procs for 820 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.79056724 -1316.801536 -1316.801536 Force two-norm initial, final = 4.74951 8.80526e-11 Force max component initial, final = 4.53156 4.82184e-11 Final line search alpha, max atom move = 1 4.82184e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1964 | 1.1964 | 1.1964 | 0.0 | 74.41 Neigh | 0.18839 | 0.18839 | 0.18839 | 0.0 | 11.72 Comm | 0.058222 | 0.058222 | 0.058222 | 0.0 | 3.62 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.08 Other | | 0.1633 | | | 10.16 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: 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 = 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 : 1376112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376112 -1317.1673 -1317.1673 -1948.142 623.97562 -497.6762 -5970.7254 -1317.1673 0 1376200 -1317.187 -1317.187 176.89296 907.84481 -26.983784 -350.18214 -1317.187 0 1376300 -1317.1874 -1317.1874 -12.440342 -33.49634 -11.726082 7.9013978 -1317.1874 0 1376400 -1317.1874 -1317.1874 -3.196182 0.21842385 -0.49378009 -9.3131898 -1317.1874 0 1376500 -1317.1874 -1317.1874 0.13176152 0.16343241 0.10329564 0.12855653 -1317.1874 0 1376521 -1317.1874 -1317.1874 -0.44112426 -0.64464628 -0.30470066 -0.37402585 -1317.1874 0 Loop time of 1.41363 on 1 procs for 409 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.16725518 -1317.18740524 -1317.18740524 Force two-norm initial, final = 6.35346 0.00085492 Force max component initial, final = 6.06406 0.000654532 Final line search alpha, max atom move = 1 0.000654532 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97146 | 0.97146 | 0.97146 | 0.0 | 68.72 Neigh | 0.26963 | 0.26963 | 0.26963 | 0.0 | 19.07 Comm | 0.063653 | 0.063653 | 0.063653 | 0.0 | 4.50 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.04 Other | | 0.1082 | | | 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: 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 = 150 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 : 1376521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376521 -1317.646 -1317.646 -2395.4576 761.13324 -615.54782 -7331.9581 -1317.646 0 1376600 -1317.6768 -1317.6768 35.360625 -18.311821 76.424035 47.969661 -1317.6768 0 1376700 -1317.6772 -1317.6772 3.7083573 -5.0117696 39.853199 -23.716358 -1317.6772 0 1376800 -1317.6773 -1317.6773 -0.12623815 0.50905487 0.55227326 -1.4400426 -1317.6773 0 1376900 -1317.6773 -1317.6773 1.0133974 0.3039052 -0.83667696 3.5729638 -1317.6773 0 1377000 -1317.6773 -1317.6773 0.00027417851 0.029190801 -0.2848825 0.25651423 -1317.6773 0 1377100 -1317.6773 -1317.6773 0.041761586 -0.24305239 -0.1024773 0.47081445 -1317.6773 0 1377200 -1317.6773 -1317.6773 0.0045343546 -0.1871437 0.22092815 -0.020181394 -1317.6773 0 1377300 -1317.6773 -1317.6773 -0.075770351 0.012779941 -0.11661771 -0.12347328 -1317.6773 0 1377400 -1317.6773 -1317.6773 -0.016593876 -0.012484865 -0.0019972583 -0.035299506 -1317.6773 0 1377500 -1317.6773 -1317.6773 -0.012214086 -0.0096613819 -0.0077821438 -0.019198731 -1317.6773 0 1377593 -1317.6773 -1317.6773 3.7318451e-06 -0.00018038735 0.00022839592 -3.681303e-05 -1317.6773 0 Loop time of 1.92051 on 1 procs for 1072 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.64600728 -1317.67725869 -1317.67725869 Force two-norm initial, final = 7.80718 6.42946e-07 Force max component initial, final = 7.44463 2.3184e-07 Final line search alpha, max atom move = 1 2.3184e-07 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5412 | 1.5412 | 1.5412 | 0.0 | 80.25 Neigh | 0.12367 | 0.12367 | 0.12367 | 0.0 | 6.44 Comm | 0.067297 | 0.067297 | 0.067297 | 0.0 | 3.50 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 0.07 Other | | 0.1866 | | | 9.72 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: 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 = 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 : 1377593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377593 -1318.2216 -1318.2216 -2794.9291 877.41663 -718.94279 -8543.2613 -1318.2216 0 1377600 -1318.2512 -1318.2512 445.12141 570.63866 407.82132 356.90425 -1318.2512 0 1377700 -1318.2651 -1318.2651 18.217564 -92.38654 72.398221 74.641011 -1318.2651 0 1377800 -1318.2652 -1318.2652 10.770682 17.734686 17.705134 -3.1277735 -1318.2652 0 1377900 -1318.2652 -1318.2652 9.8807947 18.216158 9.1548037 2.271422 -1318.2652 0 1378000 -1318.2652 -1318.2652 0.52013485 -0.90728758 0.24195562 2.2257365 -1318.2652 0 1378100 -1318.2652 -1318.2652 -0.15492496 -0.032220213 -0.60897346 0.17641878 -1318.2652 0 1378200 -1318.2652 -1318.2652 0.10240775 -0.010619432 0.4529639 -0.13512123 -1318.2652 0 1378245 -1318.2652 -1318.2652 0.026362795 -0.049620786 0.011583473 0.1171257 -1318.2652 0 Loop time of 1.33383 on 1 procs for 652 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 = -1318.22159715 -1318.26521842 -1318.26521842 Force two-norm initial, final = 9.10131 0.0001539 Force max component initial, final = 8.6718 0.000118891 Final line search alpha, max atom move = 1 0.000118891 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90829 | 0.90829 | 0.90829 | 0.0 | 68.10 Neigh | 0.25253 | 0.25253 | 0.25253 | 0.0 | 18.93 Comm | 0.063393 | 0.063393 | 0.063393 | 0.0 | 4.75 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.07 Other | | 0.1085 | | | 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: 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 = 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 : 1378245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378245 -1318.8819 -1318.8819 -3114.2228 939.21814 -797.9253 -9483.9613 -1318.8819 0 1378300 -1318.9349 -1318.9349 -232.39962 -333.04333 -915.2641 551.10856 -1318.9349 0 1378400 -1318.9372 -1318.9372 38.577865 53.673301 -0.37962044 62.439915 -1318.9372 0 1378500 -1318.9372 -1318.9372 8.4009401 25.357958 7.9759462 -8.1310838 -1318.9372 0 1378600 -1318.9372 -1318.9372 7.1668839 3.3435739 9.1726171 8.9844607 -1318.9372 0 1378700 -1318.9372 -1318.9372 1.1872514 0.67417599 0.02621512 2.861363 -1318.9372 0 1378800 -1318.9372 -1318.9372 0.018176108 0.048823098 0.032087774 -0.026382546 -1318.9372 0 1378900 -1318.9372 -1318.9372 -0.0063549265 -0.0035041946 -0.0083936121 -0.0071669728 -1318.9372 0 1379000 -1318.9372 -1318.9372 -4.5127858e-05 -4.1999572e-05 -4.7010073e-05 -4.6373928e-05 -1318.9372 0 1379076 -1318.9372 -1318.9372 -2.6324252e-08 -8.413455e-08 1.0706174e-07 -1.0189994e-07 -1318.9372 0 Loop time of 2.00505 on 1 procs for 831 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.88193317 -1318.93723749 -1318.93723749 Force two-norm initial, final = 10.106 1.91665e-10 Force max component initial, final = 9.6231 1.08594e-10 Final line search alpha, max atom move = 1 1.08594e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3771 | 1.3771 | 1.3771 | 0.0 | 68.68 Neigh | 0.40687 | 0.40687 | 0.40687 | 0.0 | 20.29 Comm | 0.063805 | 0.063805 | 0.063805 | 0.0 | 3.18 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.06 Other | | 0.156 | | | 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: 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 = 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 : 1379076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379076 -1319.6016 -1319.6016 -3306.2677 949.21759 -847.30809 -10020.713 -1319.6016 0 1379100 -1319.6569 -1319.6569 180.46457 594.9243 279.60537 -333.13596 -1319.6569 0 1379200 -1319.6642 -1319.6642 -17.004359 -9.3506319 -16.534306 -25.12814 -1319.6642 0 1379300 -1319.6643 -1319.6643 -8.9184158 1.7067643 -0.76267335 -27.699338 -1319.6643 0 1379400 -1319.6643 -1319.6643 3.0643438 2.7840196 0.84164763 5.5673642 -1319.6643 0 1379500 -1319.6643 -1319.6643 5.6418356 -3.4110829 10.197113 10.139477 -1319.6643 0 1379600 -1319.6643 -1319.6643 0.83180268 0.64823606 0.97713175 0.87004023 -1319.6643 0 1379700 -1319.6643 -1319.6643 0.34584763 0.18167482 0.31360816 0.5422599 -1319.6643 0 1379800 -1319.6643 -1319.6643 0.045050333 -0.37474383 0.35517891 0.15471592 -1319.6643 0 1379900 -1319.6643 -1319.6643 0.0026342133 0.0041049787 0.0029527215 0.00084493981 -1319.6643 0 1380000 -1319.6643 -1319.6643 7.1033033e-05 9.5676825e-05 5.4069463e-05 6.335281e-05 -1319.6643 0 1380100 -1319.6643 -1319.6643 3.5552067e-07 3.7236866e-06 -1.5446707e-06 -1.1124539e-06 -1319.6643 0 1380118 -1319.6643 -1319.6643 3.1729395e-07 1.0405395e-06 1.0386341e-06 -1.1272917e-06 -1319.6643 0 Loop time of 1.91065 on 1 procs for 1042 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.60158097 -1319.66428198 -1319.66428198 Force two-norm initial, final = 10.6785 2.38059e-09 Force max component initial, final = 10.1635 1.14342e-09 Final line search alpha, max atom move = 1 1.14342e-09 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.398 | 1.398 | 1.398 | 0.0 | 73.17 Neigh | 0.24554 | 0.24554 | 0.24554 | 0.0 | 12.85 Comm | 0.10323 | 0.10323 | 0.10323 | 0.0 | 5.40 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.02 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.07 Other | | 0.1622 | | | 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: 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 = 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 : 1380118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380118 -1320.3301 -1320.3301 -3346.1268 842.00753 -985.15704 -9895.2309 -1320.3301 0 1380200 -1320.391 -1320.391 -68.133979 -181.40589 68.946134 -91.942177 -1320.391 0 1380300 -1320.3917 -1320.3917 9.4180397 10.867055 -13.566648 30.953712 -1320.3917 0 1380400 -1320.3917 -1320.3917 -4.8305998 -8.3904744 -3.9914024 -2.1099227 -1320.3917 0 1380500 -1320.3917 -1320.3917 1.214924 2.583611 -1.6482264 2.7093873 -1320.3917 0 1380555 -1320.3917 -1320.3917 0.12948382 -0.12678674 0.8537192 -0.33848101 -1320.3917 0 Loop time of 0.909649 on 1 procs for 437 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.33005738 -1320.39170359 -1320.39170359 Force two-norm initial, final = 10.5516 0.000968589 Force max component initial, final = 10.032 0.000865231 Final line search alpha, max atom move = 1 0.000865231 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59695 | 0.59695 | 0.59695 | 0.0 | 65.62 Neigh | 0.18176 | 0.18176 | 0.18176 | 0.0 | 19.98 Comm | 0.036695 | 0.036695 | 0.036695 | 0.0 | 4.03 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.07 Other | | 0.0935 | | | 10.28 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: 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 = 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 : 1380555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380555 -1320.9841 -1320.9841 -2926.9499 718.80196 -860.02166 -8639.63 -1320.9841 0 1380600 -1321.0293 -1321.0293 287.57887 719.59861 236.47753 -93.339513 -1321.0293 0 1380700 -1321.0314 -1321.0314 -9.411416 -13.336871 -14.133005 -0.76437155 -1321.0314 0 1380800 -1321.0315 -1321.0315 -12.106386 -4.0132947 -11.8184 -20.487463 -1321.0315 0 1380900 -1321.0315 -1321.0315 12.804215 14.879279 15.996416 7.5369512 -1321.0315 0 1381000 -1321.0315 -1321.0315 -0.62138714 -0.30500281 -0.4698026 -1.089356 -1321.0315 0 1381100 -1321.0315 -1321.0315 -1.0982476 -2.1592081 -0.52691213 -0.60862259 -1321.0315 0 1381200 -1321.0315 -1321.0315 -0.1881344 -0.38708005 -0.051025312 -0.12629782 -1321.0315 0 1381229 -1321.0315 -1321.0315 -0.025941349 -0.069472364 -0.049497963 0.04114628 -1321.0315 0 Loop time of 1.34667 on 1 procs for 674 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 = -1320.98412259 -1321.03148787 -1321.03148787 Force two-norm initial, final = 9.21698 0.000111625 Force max component initial, final = 8.75547 7.03692e-05 Final line search alpha, max atom move = 1 7.03692e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92244 | 0.92244 | 0.92244 | 0.0 | 68.50 Neigh | 0.26737 | 0.26737 | 0.26737 | 0.0 | 19.85 Comm | 0.050713 | 0.050713 | 0.050713 | 0.0 | 3.77 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.07 Other | | 0.1051 | | | 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: 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 = 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 : 1381229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381229 -1321.449 -1321.449 -2012.7876 536.00481 -622.16241 -5952.2051 -1321.449 0 1381300 -1321.4708 -1321.4708 -163.71103 -310.99959 -325.08037 144.94686 -1321.4708 0 1381400 -1321.4713 -1321.4713 -42.407474 -47.176954 -44.770528 -35.274939 -1321.4713 0 1381500 -1321.4714 -1321.4714 1.3750878 3.8388279 -0.51819275 0.80462844 -1321.4714 0 1381600 -1321.4714 -1321.4714 0.21235215 0.42632707 -0.2199112 0.43064057 -1321.4714 0 1381700 -1321.4714 -1321.4714 0.37337436 1.0558934 0.33641112 -0.27218139 -1321.4714 0 1381800 -1321.4714 -1321.4714 0.49683397 0.64173996 0.8173389 0.031423047 -1321.4714 0 1381900 -1321.4714 -1321.4714 0.21867742 0.36131036 0.34145228 -0.04673039 -1321.4714 0 1382000 -1321.4714 -1321.4714 -0.025122275 -0.045592242 -0.015533764 -0.014240819 -1321.4714 0 1382100 -1321.4714 -1321.4714 0.020982293 0.02470013 0.022071944 0.016174806 -1321.4714 0 1382200 -1321.4714 -1321.4714 0.0065809205 -0.00087594173 0.013569747 0.007048956 -1321.4714 0 1382300 -1321.4714 -1321.4714 0.0002059482 0.00021599262 0.00020775098 0.00019410099 -1321.4714 0 1382400 -1321.4714 -1321.4714 1.7524808e-08 6.3201421e-08 3.1458101e-08 -4.2085097e-08 -1321.4714 0 1382425 -1321.4714 -1321.4714 1.9849546e-08 -1.0611317e-08 7.3719607e-08 -3.5596509e-09 -1321.4714 0 Loop time of 2.21659 on 1 procs for 1196 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.44898533 -1321.47135659 -1321.47135659 Force two-norm initial, final = 6.36219 7.96228e-11 Force max component initial, final = 6.02991 7.46692e-11 Final line search alpha, max atom move = 1 7.46692e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7185 | 1.7185 | 1.7185 | 0.0 | 77.53 Neigh | 0.20877 | 0.20877 | 0.20877 | 0.0 | 9.42 Comm | 0.09646 | 0.09646 | 0.09646 | 0.0 | 4.35 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.02 Modify | 0.0017049 | 0.0017049 | 0.0017049 | 0.0 | 0.08 Other | | 0.1908 | | | 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: 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 = 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 : 1382425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382425 -1321.6044 -1321.6044 -644.89661 231.42076 -266.71852 -1899.3921 -1321.6044 0 1382500 -1321.6066 -1321.6066 29.751662 21.446076 40.131658 27.677252 -1321.6066 0 1382600 -1321.6066 -1321.6066 15.044217 28.387378 6.071534 10.673738 -1321.6066 0 1382700 -1321.6066 -1321.6066 5.4902247 9.2578473 3.6003724 3.6124544 -1321.6066 0 1382800 -1321.6066 -1321.6066 0.88842728 0.81269037 1.7066326 0.14595891 -1321.6066 0 1382829 -1321.6066 -1321.6066 -0.13969277 -0.39651526 -0.037592346 0.015029307 -1321.6066 0 Loop time of 0.736613 on 1 procs for 404 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 = -1321.60441052 -1321.60661447 -1321.60661447 Force two-norm initial, final = 2.04477 0.000796563 Force max component initial, final = 1.92375 0.000401555 Final line search alpha, max atom move = 1 0.000401555 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50821 | 0.50821 | 0.50821 | 0.0 | 68.99 Neigh | 0.13458 | 0.13458 | 0.13458 | 0.0 | 18.27 Comm | 0.031044 | 0.031044 | 0.031044 | 0.0 | 4.21 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.08 Other | | 0.06211 | | | 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: 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 = 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 : 1382829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382829 -1321.3936 -1321.3936 1048.0459 -55.767778 198.01234 3001.8932 -1321.3936 0 1382900 -1321.3987 -1321.3987 66.275561 199.36176 41.359569 -41.894644 -1321.3987 0 1383000 -1321.3988 -1321.3988 -0.8073577 1.0000783 -0.123337 -3.2988144 -1321.3988 0 1383100 -1321.3988 -1321.3988 -0.72230838 -0.032698648 -1.4338955 -0.70033102 -1321.3988 0 1383200 -1321.3988 -1321.3988 -0.16555192 -0.157707 -0.26827685 -0.070671914 -1321.3988 0 1383300 -1321.3988 -1321.3988 0.0089889788 0.019973254 0.01076546 -0.0037717778 -1321.3988 0 1383400 -1321.3988 -1321.3988 0.0058762824 0.0026926291 0.0027356717 0.012200546 -1321.3988 0 1383500 -1321.3988 -1321.3988 -0.00017329592 -0.00079661582 -0.00098007805 0.0012568061 -1321.3988 0 1383600 -1321.3988 -1321.3988 4.74631e-06 4.6374727e-06 5.7599795e-06 3.8414778e-06 -1321.3988 0 1383617 -1321.3988 -1321.3988 2.7867722e-07 4.8354894e-07 1.336031e-07 2.1887962e-07 -1321.3988 0 Loop time of 1.3997 on 1 procs for 788 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 = -1321.39362546 -1321.39879593 -1321.39879593 Force two-norm initial, final = 3.18699 5.65067e-10 Force max component initial, final = 3.04018 4.89791e-10 Final line search alpha, max atom move = 1 4.89791e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0391 | 1.0391 | 1.0391 | 0.0 | 74.24 Neigh | 0.13858 | 0.13858 | 0.13858 | 0.0 | 9.90 Comm | 0.051172 | 0.051172 | 0.051172 | 0.0 | 3.66 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.07 Other | | 0.1696 | | | 12.12 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 = 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 : 1383617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383617 -1320.8691 -1320.8691 2508.9678 -525.29763 601.04741 7451.1535 -1320.8691 0 1383700 -1320.8993 -1320.8993 -112.18004 -139.20174 325.72858 -523.06695 -1320.8993 0 1383800 -1320.8997 -1320.8997 23.913114 17.116405 39.394065 15.228873 -1320.8997 0 1383900 -1320.8997 -1320.8997 -0.26076281 0.7663136 -1.0612918 -0.4873102 -1320.8997 0 1384000 -1320.8997 -1320.8997 0.51674915 0.48745141 0.4865689 0.57622712 -1320.8997 0 1384100 -1320.8997 -1320.8997 0.24595316 -0.11947755 0.35357012 0.50376691 -1320.8997 0 1384200 -1320.8997 -1320.8997 0.015612097 0.064996359 0.056743893 -0.074903963 -1320.8997 0 1384300 -1320.8997 -1320.8997 -0.13392248 -0.18269509 0.073542717 -0.29261508 -1320.8997 0 1384400 -1320.8997 -1320.8997 0.00024682145 0.00042663595 0.00057457725 -0.00026074886 -1320.8997 0 1384444 -1320.8997 -1320.8997 0.0010684453 0.002233205 0.00078431226 0.00018781859 -1320.8997 0 Loop time of 1.45532 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 = -1320.86908152 -1320.89974553 -1320.89974553 Force two-norm initial, final = 7.94074 2.52058e-06 Force max component initial, final = 7.54701 2.26278e-06 Final line search alpha, max atom move = 1 2.26278e-06 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0933 | 1.0933 | 1.0933 | 0.0 | 75.12 Neigh | 0.16397 | 0.16397 | 0.16397 | 0.0 | 11.27 Comm | 0.057897 | 0.057897 | 0.057897 | 0.0 | 3.98 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.08 Other | | 0.1388 | | | 9.54 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: 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 = 152 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 : 1384444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384444 -1320.1603 -1320.1603 3602.4141 -780.13106 864.44237 10722.931 -1320.1603 0 1384500 -1320.2184 -1320.2184 -155.4107 -290.00958 -213.79164 37.569111 -1320.2184 0 1384600 -1320.2196 -1320.2196 -2.89548 -0.90060949 -0.091615549 -7.694215 -1320.2196 0 1384700 -1320.2197 -1320.2197 6.1490037 6.69019 6.7431946 5.0136267 -1320.2197 0 1384800 -1320.2197 -1320.2197 0.54449294 0.35466865 0.4315418 0.84726837 -1320.2197 0 1384900 -1320.2197 -1320.2197 -0.2920978 0.54143268 -1.561283 0.14355689 -1320.2197 0 1385000 -1320.2197 -1320.2197 -0.0020178433 -0.0016665137 -0.0010688957 -0.0033181205 -1320.2197 0 1385100 -1320.2197 -1320.2197 3.8053999e-05 0.00013376756 -1.6594149e-05 -3.0114179e-06 -1320.2197 0 1385200 -1320.2197 -1320.2197 -2.1015298e-07 -1.5954982e-05 -1.3649176e-05 2.8973698e-05 -1320.2197 0 1385294 -1320.2197 -1320.2197 -1.9892859e-09 -3.8920887e-09 6.0484877e-09 -8.1242567e-09 -1320.2197 0 Loop time of 1.54739 on 1 procs for 850 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 = -1320.16029759 -1320.21967024 -1320.21967024 Force two-norm initial, final = 11.4114 1.5389e-11 Force max component initial, final = 10.8637 8.23028e-12 Final line search alpha, max atom move = 1 8.23028e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1416 | 1.1416 | 1.1416 | 0.0 | 73.77 Neigh | 0.20359 | 0.20359 | 0.20359 | 0.0 | 13.16 Comm | 0.060434 | 0.060434 | 0.060434 | 0.0 | 3.91 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.07 Other | | 0.1405 | | | 9.08 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: 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 = 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 : 1385294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385294 -1319.3947 -1319.3947 4089.9977 -913.56287 1030.7225 12152.833 -1319.3947 0 1385300 -1319.4445 -1319.4445 -433.27567 -712.35079 637.48446 -1224.9607 -1319.4445 0 1385400 -1319.4684 -1319.4684 -114.16804 -289.07786 -99.876562 46.450311 -1319.4684 0 1385500 -1319.469 -1319.469 -24.966101 -39.384884 -40.147461 4.6340416 -1319.469 0 1385600 -1319.469 -1319.469 -2.1350842 2.4264336 -6.5342096 -2.2974767 -1319.469 0 1385700 -1319.469 -1319.469 -1.2231338 -1.8229131 -0.89337402 -0.95311433 -1319.469 0 1385800 -1319.469 -1319.469 -0.076383326 0.11747994 -0.28789626 -0.058733657 -1319.469 0 1385900 -1319.469 -1319.469 0.050342438 0.25519802 -0.12486915 0.020698438 -1319.469 0 1386000 -1319.469 -1319.469 0.0035842141 0.0036730319 0.0037883017 0.0032913088 -1319.469 0 1386100 -1319.469 -1319.469 -1.7186712e-05 -0.00012555774 0.00010155945 -2.7561842e-05 -1319.469 0 1386140 -1319.469 -1319.469 -3.0900012e-06 -2.2059352e-07 -5.303145e-06 -3.7462652e-06 -1319.469 0 Loop time of 1.59732 on 1 procs for 846 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 = -1319.39469441 -1319.46899234 -1319.46899234 Force two-norm initial, final = 12.9366 7.5379e-09 Force max component initial, final = 12.3169 5.37667e-09 Final line search alpha, max atom move = 1 5.37667e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1329 | 1.1329 | 1.1329 | 0.0 | 70.93 Neigh | 0.26276 | 0.26276 | 0.26276 | 0.0 | 16.45 Comm | 0.064257 | 0.064257 | 0.064257 | 0.0 | 4.02 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.07 Other | | 0.136 | | | 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: 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 = 235 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 : 1386140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386140 -1318.6554 -1318.6554 4036.0608 -1086.9814 1015.2463 12179.917 -1318.6554 0 1386200 -1318.7274 -1318.7274 205.36475 523.2558 -114.20443 207.04288 -1318.7274 0 1386300 -1318.7289 -1318.7289 93.481517 8.9677107 177.18518 94.291663 -1318.7289 0 1386400 -1318.729 -1318.729 -25.184691 -38.654105 -4.7977665 -32.102202 -1318.729 0 1386500 -1318.729 -1318.729 -1.3263895 -1.4446691 -1.4798295 -1.0546698 -1318.729 0 1386600 -1318.729 -1318.729 -1.5382601 -2.5339781 0.46962386 -2.5504263 -1318.729 0 1386700 -1318.729 -1318.729 -0.32654511 -0.75260971 0.45761623 -0.68464185 -1318.729 0 1386800 -1318.729 -1318.729 1.012845 0.99883248 1.9248873 0.11481531 -1318.729 0 1386900 -1318.729 -1318.729 0.015502932 0.031741697 0.12161061 -0.10684351 -1318.729 0 1387000 -1318.729 -1318.729 0.00010280024 0.0001912757 4.032904e-05 7.6795977e-05 -1318.729 0 1387100 -1318.729 -1318.729 -1.6732936e-08 -1.5274714e-05 1.4417095e-05 8.0742029e-07 -1318.729 0 1387200 -1318.729 -1318.729 4.5375912e-08 1.3941656e-07 2.9931485e-08 -3.322031e-08 -1318.729 0 1387226 -1318.729 -1318.729 1.0928863e-07 1.9598225e-07 2.0275299e-07 -7.0869352e-08 -1318.729 0 Loop time of 2.651 on 1 procs for 1086 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 = -1318.65539417 -1318.72902619 -1318.72902619 Force two-norm initial, final = 12.9743 3.2464e-10 Force max component initial, final = 12.3496 2.05654e-10 Final line search alpha, max atom move = 1 2.05654e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9266 | 1.9266 | 1.9266 | 0.0 | 72.68 Neigh | 0.31555 | 0.31555 | 0.31555 | 0.0 | 11.90 Comm | 0.12189 | 0.12189 | 0.12189 | 0.0 | 4.60 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.01 Modify | 0.0015776 | 0.0015776 | 0.0015776 | 0.0 | 0.06 Other | | 0.285 | | | 10.75 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: 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 = 223 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 : 1387226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387226 -1317.9878 -1317.9878 3774.9623 -1035.7192 904.27773 11456.328 -1317.9878 0 1387300 -1318.0506 -1318.0506 -58.921829 -61.645315 -55.366004 -59.754168 -1318.0506 0 1387400 -1318.0514 -1318.0514 -87.658084 -78.969902 -136.30352 -47.70083 -1318.0514 0 1387500 -1318.0515 -1318.0515 23.05432 72.07265 26.924016 -29.833706 -1318.0515 0 1387600 -1318.0515 -1318.0515 0.20906633 1.8933073 0.07201392 -1.3381222 -1318.0515 0 1387700 -1318.0515 -1318.0515 -0.87014376 -0.45207108 -0.25954908 -1.8988111 -1318.0515 0 1387800 -1318.0515 -1318.0515 -0.3288227 -0.44910756 -0.26354941 -0.27381113 -1318.0515 0 1387867 -1318.0515 -1318.0515 0.015493644 0.014295364 0.066293719 -0.034108151 -1318.0515 0 Loop time of 1.27575 on 1 procs for 641 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.9878312 -1318.05154343 -1318.05154343 Force two-norm initial, final = 12.1855 0.000158179 Force max component initial, final = 11.621 6.72715e-05 Final line search alpha, max atom move = 1 6.72715e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89264 | 0.89264 | 0.89264 | 0.0 | 69.97 Neigh | 0.23132 | 0.23132 | 0.23132 | 0.0 | 18.13 Comm | 0.048801 | 0.048801 | 0.048801 | 0.0 | 3.83 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.07 Other | | 0.102 | | | 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: 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 = 193 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 : 1387867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387867 -1317.4133 -1317.4133 3274.188 -954.06337 789.56739 9987.0599 -1317.4133 0 1387900 -1317.4595 -1317.4595 120.68069 -185.67559 456.041 91.67667 -1317.4595 0 1388000 -1317.4623 -1317.4623 51.854314 -33.925055 70.526523 118.96147 -1317.4623 0 1388100 -1317.4624 -1317.4624 -1.1087417 10.431521 -23.349114 9.591367 -1317.4624 0 1388200 -1317.4624 -1317.4624 -5.646053 -4.3245103 -9.7113613 -2.9022875 -1317.4624 0 1388300 -1317.4624 -1317.4624 -0.028306762 0.40158326 1.0768429 -1.5633465 -1317.4624 0 1388400 -1317.4624 -1317.4624 0.21304355 0.23457261 0.37719216 0.027365896 -1317.4624 0 1388500 -1317.4624 -1317.4624 0.025942711 0.032789552 0.035756992 0.0092815893 -1317.4624 0 1388534 -1317.4624 -1317.4624 -0.032194077 -0.016686247 -0.061793635 -0.01810235 -1317.4624 0 Loop time of 1.31122 on 1 procs for 667 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 = -1317.41333666 -1317.46237164 -1317.46237164 Force two-norm initial, final = 10.629 8.62238e-05 Force max component initial, final = 10.1349 6.27292e-05 Final line search alpha, max atom move = 1 6.27292e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9149 | 0.9149 | 0.9149 | 0.0 | 69.77 Neigh | 0.23364 | 0.23364 | 0.23364 | 0.0 | 17.82 Comm | 0.051152 | 0.051152 | 0.051152 | 0.0 | 3.90 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.07 Other | | 0.1104 | | | 8.42 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: 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 = 195 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 : 1388534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388534 -1316.9387 -1316.9387 2698.7178 -875.94847 641.50617 8330.5958 -1316.9387 0 1388600 -1316.9724 -1316.9724 -423.14977 -173.63727 -1109.4136 13.601515 -1316.9724 0 1388700 -1316.9731 -1316.9731 13.921364 10.560492 -0.14573525 31.349336 -1316.9731 0 1388800 -1316.9731 -1316.9731 -2.5008236 -1.9146527 -1.2078455 -4.3799727 -1316.9731 0 1388900 -1316.9731 -1316.9731 0.51317381 0.58570004 0.43794178 0.5158796 -1316.9731 0 1389000 -1316.9731 -1316.9731 -0.045788408 1.6663135 -0.44962219 -1.3540566 -1316.9731 0 1389100 -1316.9731 -1316.9731 -0.032128253 -0.16511278 -0.085631055 0.15435907 -1316.9731 0 1389200 -1316.9731 -1316.9731 0.017590104 0.054043302 0.0074634169 -0.0087364076 -1316.9731 0 1389300 -1316.9731 -1316.9731 -0.0094864601 -0.020423943 -0.0049395114 -0.0030959259 -1316.9731 0 1389400 -1316.9731 -1316.9731 -0.0037590231 0.0062859343 -0.0053776207 -0.012185383 -1316.9731 0 1389500 -1316.9731 -1316.9731 0.027067381 0.021692995 0.046645343 0.012863806 -1316.9731 0 1389600 -1316.9731 -1316.9731 -0.00029283443 -0.0019932696 0.0019764608 -0.00086169446 -1316.9731 0 1389601 -1316.9731 -1316.9731 0.0004328898 0.012601024 -0.012957486 0.0016551317 -1316.9731 0 Loop time of 1.73435 on 1 procs for 1067 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.93867636 -1316.97307466 -1316.97307466 Force two-norm initial, final = 8.86992 1.98204e-05 Force max component initial, final = 8.45709 1.31581e-05 Final line search alpha, max atom move = 1 1.31581e-05 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3479 | 1.3479 | 1.3479 | 0.0 | 77.72 Neigh | 0.15189 | 0.15189 | 0.15189 | 0.0 | 8.76 Comm | 0.067195 | 0.067195 | 0.067195 | 0.0 | 3.87 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.0013907 | 0.0013907 | 0.0013907 | 0.0 | 0.08 Other | | 0.1657 | | | 9.56 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 = 141 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 : 1389601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389601 -1316.5663 -1316.5663 2117.0284 -708.85205 489.46479 6570.4726 -1316.5663 0 1389700 -1316.5878 -1316.5878 40.017682 -23.478979 60.020166 83.511859 -1316.5878 0 1389800 -1316.5879 -1316.5879 34.553595 7.7711498 34.657603 61.232033 -1316.5879 0 1389900 -1316.5879 -1316.5879 1.5043537 1.4297515 1.1534343 1.9298752 -1316.5879 0 1390000 -1316.5879 -1316.5879 0.2318373 0.96700068 0.50681632 -0.7783051 -1316.5879 0 1390100 -1316.5879 -1316.5879 0.028367915 -0.05782878 -0.064096078 0.2070286 -1316.5879 0 1390200 -1316.5879 -1316.5879 0.044480249 0.44898513 0.17067999 -0.48622438 -1316.5879 0 1390300 -1316.5879 -1316.5879 0.46543812 0.52026593 0.84860793 0.027440511 -1316.5879 0 1390400 -1316.5879 -1316.5879 0.013051686 0.096118165 -0.020954848 -0.036008258 -1316.5879 0 1390500 -1316.5879 -1316.5879 0.008761394 0.040814521 0.054819389 -0.069349728 -1316.5879 0 1390600 -1316.5879 -1316.5879 0.0038345637 -0.041387199 0.036096889 0.016794002 -1316.5879 0 1390700 -1316.5879 -1316.5879 0.00049704974 -0.0034858427 0.0043135806 0.00066341131 -1316.5879 0 1390800 -1316.5879 -1316.5879 1.0456226e-07 -4.9255221e-08 1.639215e-07 1.9902051e-07 -1316.5879 0 1390862 -1316.5879 -1316.5879 -4.3696859e-08 -2.6956366e-07 -2.6563048e-08 1.6503613e-07 -1316.5879 0 Loop time of 2.07984 on 1 procs for 1261 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 = -1316.56634593 -1316.58794374 -1316.58794374 Force two-norm initial, final = 6.99449 3.44753e-10 Force max component initial, final = 6.6724 2.73825e-10 Final line search alpha, max atom move = 1 2.73825e-10 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.628 | 1.628 | 1.628 | 0.0 | 78.28 Neigh | 0.15747 | 0.15747 | 0.15747 | 0.0 | 7.57 Comm | 0.079344 | 0.079344 | 0.079344 | 0.0 | 3.81 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.02 Modify | 0.0016971 | 0.0016971 | 0.0016971 | 0.0 | 0.08 Other | | 0.2129 | | | 10.24 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: 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 = 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 : 1390862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390862 -1316.295 -1316.295 1515.7056 -577.52737 351.0804 4773.5638 -1316.295 0 1390900 -1316.3058 -1316.3058 -145.88791 -230.5804 -61.580749 -145.50257 -1316.3058 0 1391000 -1316.3065 -1316.3065 0.43097337 30.871403 -102.51802 72.939535 -1316.3065 0 1391100 -1316.3065 -1316.3065 1.4728287 2.8094708 -1.7096592 3.3186746 -1316.3065 0 1391200 -1316.3065 -1316.3065 0.24155292 0.0016859955 0.20947005 0.51350269 -1316.3065 0 1391300 -1316.3065 -1316.3065 -0.053586021 0.10593992 -0.099027722 -0.16767026 -1316.3065 0 1391400 -1316.3065 -1316.3065 -0.00053201983 -2.8870154e-05 -0.00065645656 -0.00091073279 -1316.3065 0 1391500 -1316.3065 -1316.3065 -5.3209856e-06 -3.2593503e-06 -3.7561381e-06 -8.9474685e-06 -1316.3065 0 1391600 -1316.3065 -1316.3065 7.6351673e-08 -7.7179692e-07 7.7885766e-07 2.2199428e-07 -1316.3065 0 1391619 -1316.3065 -1316.3065 -1.3232086e-06 -1.0699954e-06 -1.180345e-06 -1.7192853e-06 -1316.3065 0 Loop time of 1.27318 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.29497102 -1316.30654661 -1316.30654661 Force two-norm initial, final = 5.08789 2.40044e-09 Force max component initial, final = 4.84887 1.7464e-09 Final line search alpha, max atom move = 1 1.7464e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97152 | 0.97152 | 0.97152 | 0.0 | 76.31 Neigh | 0.12574 | 0.12574 | 0.12574 | 0.0 | 9.88 Comm | 0.051323 | 0.051323 | 0.051323 | 0.0 | 4.03 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.02 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.08 Other | | 0.1232 | | | 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: 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 = 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 : 1391619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391619 -1316.1237 -1316.1237 987.6375 -346.66466 245.31125 3064.2659 -1316.1237 0 1391700 -1316.1283 -1316.1283 -83.871067 -18.563128 -109.00057 -124.0495 -1316.1283 0 1391800 -1316.1284 -1316.1284 4.4336238 1.9108397 1.8109157 9.5791162 -1316.1284 0 1391900 -1316.1284 -1316.1284 -3.4542631 0.51834227 5.3615654 -16.242697 -1316.1284 0 1392000 -1316.1284 -1316.1284 0.11555924 0.0908919 0.68755114 -0.43176531 -1316.1284 0 1392100 -1316.1284 -1316.1284 -0.032910339 -0.052241898 -0.12828329 0.081794175 -1316.1284 0 1392200 -1316.1284 -1316.1284 -0.021646543 -0.033025632 -0.098930491 0.067016493 -1316.1284 0 1392269 -1316.1284 -1316.1284 0.0033946319 0.0012943866 -0.0025640203 0.01145353 -1316.1284 0 Loop time of 1.11003 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.12366282 -1316.12840013 -1316.12840013 Force two-norm initial, final = 3.2607 2.44349e-05 Force max component initial, final = 3.1132 1.16364e-05 Final line search alpha, max atom move = 1 1.16364e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82367 | 0.82367 | 0.82367 | 0.0 | 74.20 Neigh | 0.13824 | 0.13824 | 0.13824 | 0.0 | 12.45 Comm | 0.044271 | 0.044271 | 0.044271 | 0.0 | 3.99 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010803 | 0.0010803 | 0.0010803 | 0.0 | 0.10 Other | | 0.1026 | | | 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: 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 = 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 : 1392269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392269 -1316.0511 -1316.0511 432.63578 -101.79785 98.03914 1301.666 -1316.0511 0 1392300 -1316.0519 -1316.0519 80.511141 133.88719 83.119375 24.526855 -1316.0519 0 1392400 -1316.0519 -1316.0519 5.3670642 -2.8611387 12.939735 6.0225963 -1316.0519 0 1392500 -1316.0519 -1316.0519 0.16981679 -0.060498823 0.18477777 0.38517142 -1316.0519 0 1392600 -1316.0519 -1316.0519 -0.25244066 -0.11777504 -0.19509697 -0.44444998 -1316.0519 0 1392700 -1316.0519 -1316.0519 0.0056917554 0.038931646 0.01059708 -0.032453459 -1316.0519 0 1392800 -1316.0519 -1316.0519 -1.9644501e-06 -1.2019172e-05 -1.9112332e-05 2.5238154e-05 -1316.0519 0 1392802 -1316.0519 -1316.0519 3.594298e-05 -7.5143906e-06 7.270689e-05 4.263644e-05 -1316.0519 0 Loop time of 0.928274 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.05106805 -1316.05194588 -1316.05194588 Force two-norm initial, final = 1.38093 9.19948e-08 Force max component initial, final = 1.32262 7.38811e-08 Final line search alpha, max atom move = 1 7.38811e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67191 | 0.67191 | 0.67191 | 0.0 | 72.38 Neigh | 0.13076 | 0.13076 | 0.13076 | 0.0 | 14.09 Comm | 0.038697 | 0.038697 | 0.038697 | 0.0 | 4.17 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.08 Other | | 0.08598 | | | 9.26 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: 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 = 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 : 1392802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392802 -1316.0768 -1316.0768 -139.30802 32.265935 -16.302389 -433.8876 -1316.0768 0 1392900 -1316.0768 -1316.0768 -7.8190273 -15.344765 9.6088525 -17.72117 -1316.0768 0 1393000 -1316.0768 -1316.0768 -0.046701613 0.11549264 -0.081908163 -0.17368931 -1316.0768 0 1393100 -1316.0768 -1316.0768 0.1906739 0.16847182 0.17418022 0.22936965 -1316.0768 0 1393200 -1316.0768 -1316.0768 0.013592789 0.088980981 0.028928419 -0.077131032 -1316.0768 0 1393300 -1316.0768 -1316.0768 -1.4849869e-05 0.00027275706 -0.00053551679 0.00021821012 -1316.0768 0 1393400 -1316.0768 -1316.0768 -3.2139423e-06 -2.8872233e-06 -2.4993205e-06 -4.2552833e-06 -1316.0768 0 1393466 -1316.0768 -1316.0768 -3.6020684e-06 -1.3741858e-06 -6.692062e-06 -2.7399576e-06 -1316.0768 0 Loop time of 1.02023 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.07675302 -1316.07684215 -1316.07684215 Force two-norm initial, final = 0.457002 7.5071e-09 Force max component initial, final = 0.440896 6.80004e-09 Final line search alpha, max atom move = 1 6.80004e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82452 | 0.82452 | 0.82452 | 0.0 | 80.82 Neigh | 0.050362 | 0.050362 | 0.050362 | 0.0 | 4.94 Comm | 0.039492 | 0.039492 | 0.039492 | 0.0 | 3.87 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.08 Other | | 0.1048 | | | 10.27 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: 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 = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393466 -1316.2009 -1316.2009 -634.15301 278.12375 -149.20893 -2031.3738 -1316.2009 0 1393500 -1316.203 -1316.203 8.4828741 61.405333 -92.914786 56.958075 -1316.203 0 1393600 -1316.2032 -1316.2032 -2.745088 -3.437486 -2.032892 -2.764886 -1316.2032 0 1393700 -1316.2032 -1316.2032 2.6480772 0.76579287 2.5971907 4.581248 -1316.2032 0 1393800 -1316.2032 -1316.2032 0.17122432 0.21384026 0.22685166 0.07298105 -1316.2032 0 1393845 -1316.2032 -1316.2032 0.0013055969 0.00021495664 0.0197649 -0.016063066 -1316.2032 0 Loop time of 0.680266 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.20091718 -1316.20316082 -1316.20316082 Force two-norm initial, final = 2.16869 5.63837e-05 Force max component initial, final = 2.06415 2.00823e-05 Final line search alpha, max atom move = 1 2.00823e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.483 | 0.483 | 0.483 | 0.0 | 71.00 Neigh | 0.10555 | 0.10555 | 0.10555 | 0.0 | 15.52 Comm | 0.028556 | 0.028556 | 0.028556 | 0.0 | 4.20 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.07 Other | | 0.06254 | | | 9.19 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: 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 = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393845 -1316.424 -1316.424 -1157.2888 432.62307 -266.77437 -3637.7151 -1316.424 0 1393900 -1316.431 -1316.431 -11.573986 92.054765 132.35728 -259.134 -1316.431 0 1394000 -1316.4313 -1316.4313 -8.6817828 -2.1461798 16.153484 -40.052652 -1316.4313 0 1394100 -1316.4313 -1316.4313 -4.24868 -4.4464211 -8.0626552 -0.23696355 -1316.4313 0 1394200 -1316.4313 -1316.4313 -0.34804666 -0.13972568 -0.51030138 -0.39411293 -1316.4313 0 1394300 -1316.4313 -1316.4313 -0.78267297 -0.44336256 -1.176012 -0.7286443 -1316.4313 0 1394400 -1316.4313 -1316.4313 0.00089454207 0.044422811 -0.01459311 -0.027146075 -1316.4313 0 1394441 -1316.4313 -1316.4313 0.0077895025 -0.0079844881 0.012997991 0.018355004 -1316.4313 0 Loop time of 1.05426 on 1 procs for 596 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.42400718 -1316.4313052 -1316.4313052 Force two-norm initial, final = 3.87459 2.49005e-05 Force max component initial, final = 3.69609 1.86496e-05 Final line search alpha, max atom move = 1 1.86496e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74562 | 0.74562 | 0.74562 | 0.0 | 70.72 Neigh | 0.16896 | 0.16896 | 0.16896 | 0.0 | 16.03 Comm | 0.044398 | 0.044398 | 0.044398 | 0.0 | 4.21 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.08 Other | | 0.09426 | | | 8.94 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: 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 = 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 : 1394441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394441 -1316.7476 -1316.7476 -1698.814 547.84569 -419.28394 -5225.0039 -1316.7476 0 1394500 -1316.7619 -1316.7619 -29.892112 -56.069485 5.2624492 -38.8693 -1316.7619 0 1394600 -1316.7627 -1316.7627 24.641756 37.489682 28.062943 8.372644 -1316.7627 0 1394700 -1316.7628 -1316.7628 -7.0492213 -9.1465728 -1.2691384 -10.731953 -1316.7628 0 1394800 -1316.7628 -1316.7628 0.14775595 0.049164311 0.16025313 0.23385039 -1316.7628 0 1394900 -1316.7628 -1316.7628 -0.019700472 0.12709916 -0.22720061 0.041000035 -1316.7628 0 1394920 -1316.7628 -1316.7628 -0.0022242341 -0.13254301 0.16620747 -0.040337162 -1316.7628 0 Loop time of 1.07842 on 1 procs for 479 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.74755727 -1316.76275666 -1316.76275666 Force two-norm initial, final = 5.55764 0.000301076 Force max component initial, final = 5.30803 0.000168814 Final line search alpha, max atom move = 1 0.000168814 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73011 | 0.73011 | 0.73011 | 0.0 | 67.70 Neigh | 0.1936 | 0.1936 | 0.1936 | 0.0 | 17.95 Comm | 0.038593 | 0.038593 | 0.038593 | 0.0 | 3.58 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.06 Other | | 0.1153 | | | 10.69 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: 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 = 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 : 1394920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394920 -1317.173 -1317.173 -2170.595 682.93033 -497.02382 -6697.6914 -1317.173 0 1395000 -1317.198 -1317.198 24.240759 30.559706 5.7515513 36.41102 -1317.198 0 1395100 -1317.1985 -1317.1985 13.457124 12.910245 35.87645 -8.4153234 -1317.1985 0 1395200 -1317.1985 -1317.1985 1.1301509 1.1946731 1.2204009 0.97537871 -1317.1985 0 1395300 -1317.1985 -1317.1985 -0.62041536 -0.43879646 -4.7930983 3.3706487 -1317.1985 0 1395400 -1317.1985 -1317.1985 -0.45533685 -0.70514815 -0.36836105 -0.29250137 -1317.1985 0 1395500 -1317.1985 -1317.1985 -0.18430305 0.55920237 -0.43420112 -0.67791041 -1317.1985 0 1395600 -1317.1985 -1317.1985 -0.002271546 0.0010015576 -0.010452606 0.0026364104 -1317.1985 0 1395700 -1317.1985 -1317.1985 6.529563e-05 0.00051506435 -0.00047120729 0.00015202983 -1317.1985 0 1395800 -1317.1985 -1317.1985 -1.1871013e-07 8.6453015e-07 -1.5823562e-06 3.6169566e-07 -1317.1985 0 1395824 -1317.1985 -1317.1985 4.3663889e-08 5.8460256e-08 6.2112038e-08 1.0419373e-08 -1317.1985 0 Loop time of 1.57466 on 1 procs for 904 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 = -1317.17296147 -1317.19854673 -1317.19854673 Force two-norm initial, final = 7.12102 1.60485e-10 Force max component initial, final = 6.80257 6.3068e-11 Final line search alpha, max atom move = 1 6.3068e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1776 | 1.1776 | 1.1776 | 0.0 | 74.79 Neigh | 0.16844 | 0.16844 | 0.16844 | 0.0 | 10.70 Comm | 0.062604 | 0.062604 | 0.062604 | 0.0 | 3.98 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.08 Other | | 0.1645 | | | 10.44 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 1395824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395824 -1317.6997 -1317.6997 -2624.6838 762.4749 -623.34838 -8013.178 -1317.6997 0 1395900 -1317.7367 -1317.7367 -28.684278 -101.40084 -225.22228 240.57028 -1317.7367 0 1396000 -1317.7373 -1317.7373 -42.363483 -16.154916 -145.22073 34.285201 -1317.7373 0 1396100 -1317.7373 -1317.7373 12.19511 10.156477 26.058293 0.37056151 -1317.7373 0 1396200 -1317.7373 -1317.7373 0.53241107 0.36037254 0.42484452 0.81201615 -1317.7373 0 1396300 -1317.7373 -1317.7373 0.059275898 0.098559779 -0.023659909 0.10292782 -1317.7373 0 1396371 -1317.7373 -1317.7373 -0.007927828 -0.0063448459 -0.0048388413 -0.012599797 -1317.7373 0 Loop time of 1.00595 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 = -1317.69965427 -1317.73731867 -1317.73731867 Force two-norm initial, final = 8.52224 1.55565e-05 Force max component initial, final = 8.13627 1.27935e-05 Final line search alpha, max atom move = 1 1.27935e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6877 | 0.6877 | 0.6877 | 0.0 | 68.36 Neigh | 0.18598 | 0.18598 | 0.18598 | 0.0 | 18.49 Comm | 0.043576 | 0.043576 | 0.043576 | 0.0 | 4.33 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.08 Other | | 0.08771 | | | 8.72 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: 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 = 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 : 1396371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396371 -1318.3207 -1318.3207 -2992.2714 866.419 -696.76387 -9146.4693 -1318.3207 0 1396400 -1318.3658 -1318.3658 67.923664 -82.99372 182.96667 103.79804 -1318.3658 0 1396500 -1318.371 -1318.371 -41.557478 -44.609928 -134.84289 54.780385 -1318.371 0 1396600 -1318.3712 -1318.3712 -0.029111608 -8.8684465 -7.1357873 15.916899 -1318.3712 0 1396700 -1318.3712 -1318.3712 3.5613031 3.237453 0.91010749 6.5363488 -1318.3712 0 1396800 -1318.3712 -1318.3712 0.48451083 0.71311836 0.16708797 0.57332616 -1318.3712 0 1396900 -1318.3712 -1318.3712 -0.14027675 -0.25410266 0.20537723 -0.37210481 -1318.3712 0 1397000 -1318.3712 -1318.3712 -0.06479079 -0.03069407 -0.25675841 0.093080109 -1318.3712 0 1397100 -1318.3712 -1318.3712 -0.070471779 -0.033720276 -0.16567213 -0.012022929 -1318.3712 0 1397200 -1318.3712 -1318.3712 -0.00096188686 0.00013741022 -0.0043757829 0.0013527121 -1318.3712 0 1397300 -1318.3712 -1318.3712 -2.8703743e-06 5.2085461e-06 -3.1415926e-05 1.7596257e-05 -1318.3712 0 1397400 -1318.3712 -1318.3712 -3.7678876e-07 9.9794305e-07 -3.7053083e-06 1.5769989e-06 -1318.3712 0 1397500 -1318.3712 -1318.3712 -1.1672355e-08 -1.8167835e-08 -5.0413344e-09 -1.1807896e-08 -1318.3712 0 1397523 -1318.3712 -1318.3712 -1.2363348e-08 -2.7989814e-09 -1.2296283e-08 -2.1994779e-08 -1318.3712 0 Loop time of 1.98192 on 1 procs for 1152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.32073716 -1318.37116552 -1318.37116552 Force two-norm initial, final = 9.73168 2.7663e-11 Force max component initial, final = 9.28373 2.23254e-11 Final line search alpha, max atom move = 1 2.23254e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4539 | 1.4539 | 1.4539 | 0.0 | 73.36 Neigh | 0.2597 | 0.2597 | 0.2597 | 0.0 | 13.10 Comm | 0.080982 | 0.080982 | 0.080982 | 0.0 | 4.09 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.02 Modify | 0.001482 | 0.001482 | 0.001482 | 0.0 | 0.07 Other | | 0.1855 | | | 9.36 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: 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 = 243 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 : 1397523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397523 -1319.0208 -1319.0208 -3317.4389 870.87295 -752.91532 -10070.274 -1319.0208 0 1397600 -1319.0805 -1319.0805 -93.405081 253.1865 -306.3709 -227.03084 -1319.0805 0 1397700 -1319.0825 -1319.0825 -10.082965 60.534315 -136.19777 45.414558 -1319.0825 0 1397800 -1319.0825 -1319.0825 3.905218 -1.9691896 13.933458 -0.24861487 -1319.0825 0 1397900 -1319.0825 -1319.0825 -0.06508772 -0.39510842 0.51608431 -0.31623904 -1319.0825 0 1398000 -1319.0825 -1319.0825 -0.54579954 -0.81568917 -0.56881682 -0.25289263 -1319.0825 0 1398100 -1319.0825 -1319.0825 0.045145231 0.088546661 -0.054925448 0.10181448 -1319.0825 0 1398200 -1319.0825 -1319.0825 -0.093768876 -0.16895911 -0.067579009 -0.044768509 -1319.0825 0 1398300 -1319.0825 -1319.0825 -0.00012171121 8.6609764e-05 -0.00025160646 -0.00020013694 -1319.0825 0 1398390 -1319.0825 -1319.0825 9.6686779e-08 7.6563295e-07 1.7688716e-07 -6.5245977e-07 -1319.0825 0 Loop time of 1.97651 on 1 procs for 867 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.02080484 -1319.08249645 -1319.08249645 Force two-norm initial, final = 10.7046 1.05803e-09 Force max component initial, final = 10.2173 7.76402e-10 Final line search alpha, max atom move = 1 7.76402e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3888 | 1.3888 | 1.3888 | 0.0 | 70.26 Neigh | 0.3069 | 0.3069 | 0.3069 | 0.0 | 15.53 Comm | 0.083394 | 0.083394 | 0.083394 | 0.0 | 4.22 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.06 Other | | 0.196 | | | 9.91 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 = 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 : 1398390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398390 -1319.7682 -1319.7682 -3437.0766 827.25094 -809.00891 -10329.472 -1319.7682 0 1398400 -1319.8187 -1319.8187 3872.3971 343.53734 6247.3847 5026.2693 -1319.8187 0 1398500 -1319.8349 -1319.8349 -97.528402 -448.5823 -22.845666 178.84275 -1319.8349 0 1398600 -1319.8351 -1319.8351 -5.39093 -7.9778663 -6.3847675 -1.810156 -1319.8351 0 1398700 -1319.8351 -1319.8351 -0.46726337 -3.9578939 -4.6684762 7.22458 -1319.8351 0 1398800 -1319.8351 -1319.8351 -0.48752772 -0.28882081 4.2336549 -5.4074172 -1319.8351 0 1398900 -1319.8351 -1319.8351 -0.09383656 -1.0557556 -0.49809566 1.2723416 -1319.8351 0 1399000 -1319.8351 -1319.8351 0.0043842436 0.016763526 -0.0051965651 0.0015857699 -1319.8351 0 1399012 -1319.8351 -1319.8351 -0.016295511 0.0048205498 -0.038790569 -0.014916514 -1319.8351 0 Loop time of 1.32646 on 1 procs for 622 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.76817461 -1319.83508278 -1319.83508278 Force two-norm initial, final = 10.9892 4.43455e-05 Force max component initial, final = 10.4758 3.93255e-05 Final line search alpha, max atom move = 1 3.93255e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90893 | 0.90893 | 0.90893 | 0.0 | 68.52 Neigh | 0.24953 | 0.24953 | 0.24953 | 0.0 | 18.81 Comm | 0.05333 | 0.05333 | 0.05333 | 0.0 | 4.02 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.08 Other | | 0.1135 | | | 8.55 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: 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 = 192 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 : 1399012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399012 -1320.5022 -1320.5022 -3292.8054 739.72274 -808.03107 -9810.1079 -1320.5022 0 1399100 -1320.5628 -1320.5628 -164.31673 -266.1835 108.79302 -335.55971 -1320.5628 0 1399200 -1320.5635 -1320.5635 39.202571 -6.4699148 91.46134 32.616289 -1320.5635 0 1399300 -1320.5636 -1320.5636 -15.248764 -6.3519543 -58.522542 19.128203 -1320.5636 0 1399400 -1320.5637 -1320.5637 -44.214544 -20.500473 -52.413208 -59.729951 -1320.5637 0 1399500 -1320.5637 -1320.5637 2.870931 3.3942607 2.0246448 3.1938874 -1320.5637 0 1399600 -1320.5637 -1320.5637 0.001140492 -0.08408858 0.033305833 0.054204223 -1320.5637 0 1399699 -1320.5637 -1320.5637 -0.15100348 -0.12781552 -0.079604672 -0.24559024 -1320.5637 0 Loop time of 1.91517 on 1 procs for 687 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.5022257 -1320.5636668 -1320.5636668 Force two-norm initial, final = 10.4444 0.000295404 Force max component initial, final = 9.94474 0.000248978 Final line search alpha, max atom move = 1 0.000248978 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.058 | 1.058 | 1.058 | 0.0 | 55.24 Neigh | 0.56154 | 0.56154 | 0.56154 | 0.0 | 29.32 Comm | 0.065266 | 0.065266 | 0.065266 | 0.0 | 3.41 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.05 Other | | 0.2292 | | | 11.97 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: 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 = 310 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 : 1399699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399699 -1321.1282 -1321.1282 -2795.2526 514.96444 -663.21191 -8237.5105 -1321.1282 0 1399700 -1321.1301 -1321.1301 1325.7695 2132.0532 1639.4592 205.7961 -1321.1301 0 1399800 -1321.1702 -1321.1702 -65.089113 -152.58678 27.931306 -70.611867 -1321.1702 0 1399900 -1321.1707 -1321.1707 13.050833 17.917756 5.395681 15.839063 -1321.1707 0 1400000 -1321.1707 -1321.1707 -1.3035973 -0.89812191 -2.706704 -0.3059661 -1321.1707 0 1400100 -1321.1708 -1321.1708 -0.39328883 -0.56969737 -0.52991587 -0.080253252 -1321.1708 0 1400200 -1321.1708 -1321.1708 -0.37615681 -0.40414278 -0.30640042 -0.41792722 -1321.1708 0 1400300 -1321.1708 -1321.1708 -0.14877717 -0.11965162 -0.14899581 -0.17768409 -1321.1708 0 1400400 -1321.1708 -1321.1708 -0.11567175 -0.04557598 -0.12715576 -0.1742835 -1321.1708 0 1400500 -1321.1708 -1321.1708 -0.031299039 -0.13089296 0.10295026 -0.065954419 -1321.1708 0 1400514 -1321.1708 -1321.1708 -0.039261733 -0.11151349 0.0013929784 -0.0076646839 -1321.1708 0 Loop time of 2.11194 on 1 procs for 815 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.12822793 -1321.17075065 -1321.17075065 Force two-norm initial, final = 8.759 0.000125788 Force max component initial, final = 8.34717 0.000112946 Final line search alpha, max atom move = 1 0.000112946 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.598 | 1.598 | 1.598 | 0.0 | 75.67 Neigh | 0.25344 | 0.25344 | 0.25344 | 0.0 | 12.00 Comm | 0.073406 | 0.073406 | 0.073406 | 0.0 | 3.48 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.05 Other | | 0.1857 | | | 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: 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 = 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 : 1400514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400514 -1321.5242 -1321.5242 -1723.5324 249.40448 -379.06894 -5040.9328 -1321.5242 0 1400600 -1321.5398 -1321.5398 106.79417 22.082291 252.9507 45.349526 -1321.5398 0 1400700 -1321.54 -1321.54 3.8570729 7.0817107 1.7887376 2.7007705 -1321.54 0 1400800 -1321.54 -1321.54 4.8797966 3.9105708 5.595359 5.13346 -1321.54 0 1400900 -1321.54 -1321.54 -0.47588559 0.47750519 -0.96501046 -0.9401515 -1321.54 0 1401000 -1321.54 -1321.54 -0.21816523 -0.4818267 -0.59086051 0.4181915 -1321.54 0 1401100 -1321.54 -1321.54 -0.42351269 -0.92315834 1.0128409 -1.3602207 -1321.54 0 1401147 -1321.54 -1321.54 -0.0094624096 -0.12401049 0.45796869 -0.36234542 -1321.54 0 Loop time of 1.66484 on 1 procs for 633 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 = -1321.52415351 -1321.5399886 -1321.5399886 Force two-norm initial, final = 5.36059 0.000683832 Force max component initial, final = 5.10638 0.000463843 Final line search alpha, max atom move = 1 0.000463843 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1238 | 1.1238 | 1.1238 | 0.0 | 67.50 Neigh | 0.35945 | 0.35945 | 0.35945 | 0.0 | 21.59 Comm | 0.051643 | 0.051643 | 0.051643 | 0.0 | 3.10 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.06 Other | | 0.1289 | | | 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: 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 = 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 : 1401147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401147 -1321.5824 -1321.5824 -190.69422 -28.801289 48.902317 -592.18368 -1321.5824 0 1401200 -1321.5826 -1321.5826 13.335203 32.812515 -20.569973 27.763068 -1321.5826 0 1401300 -1321.5826 -1321.5826 -2.7642327 -0.43559088 -5.17193 -2.6851772 -1321.5826 0 1401400 -1321.5826 -1321.5826 -0.37460173 0.24683081 -0.017072801 -1.3535632 -1321.5826 0 1401500 -1321.5826 -1321.5826 0.11139001 -1.423054 1.0967491 0.66047485 -1321.5826 0 1401600 -1321.5826 -1321.5826 0.031386803 -0.019728177 0.15327659 -0.039388003 -1321.5826 0 1401674 -1321.5826 -1321.5826 0.018471271 0.014133681 0.052206554 -0.010926423 -1321.5826 0 Loop time of 1.12324 on 1 procs for 527 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.58239339 -1321.58260997 -1321.58260997 Force two-norm initial, final = 0.631579 6.78577e-05 Force max component initial, final = 0.599757 5.28731e-05 Final line search alpha, max atom move = 1 5.28731e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8827 | 0.8827 | 0.8827 | 0.0 | 78.59 Neigh | 0.068698 | 0.068698 | 0.068698 | 0.0 | 6.12 Comm | 0.033804 | 0.033804 | 0.033804 | 0.0 | 3.01 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.06 Other | | 0.1372 | | | 12.22 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: 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 = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401674 -1321.2793 -1321.2793 1457.846 -393.88578 488.9672 4278.4566 -1321.2793 0 1401700 -1321.2886 -1321.2886 -219.62129 614.21723 204.75364 -1477.8347 -1321.2886 0 1401800 -1321.2897 -1321.2897 70.867294 64.804344 -50.525781 198.32332 -1321.2897 0 1401900 -1321.2898 -1321.2898 -1.0233824 -0.88931913 -1.8619825 -0.31884572 -1321.2898 0 1402000 -1321.2898 -1321.2898 -1.9764143 -0.57724591 -1.1548585 -4.1971384 -1321.2898 0 1402100 -1321.2898 -1321.2898 -0.0040199862 0.5112826 -1.8629368 1.3395943 -1321.2898 0 1402200 -1321.2898 -1321.2898 0.13658108 0.0072826238 0.31515457 0.087306046 -1321.2898 0 1402300 -1321.2898 -1321.2898 0.002923056 -0.026132144 0.047330446 -0.012429134 -1321.2898 0 1402400 -1321.2898 -1321.2898 0.0035275018 -4.8930633e-05 0.013898605 -0.0032671693 -1321.2898 0 1402481 -1321.2898 -1321.2898 0.00046568913 0.0009043697 0.0013258229 -0.00083312515 -1321.2898 0 Loop time of 1.54434 on 1 procs for 807 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 = -1321.27934298 -1321.28976329 -1321.28976329 Force two-norm initial, final = 4.57821 2.72654e-06 Force max component initial, final = 4.33309 1.3429e-06 Final line search alpha, max atom move = 1 1.3429e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1869 | 1.1869 | 1.1869 | 0.0 | 76.85 Neigh | 0.15657 | 0.15657 | 0.15657 | 0.0 | 10.14 Comm | 0.056263 | 0.056263 | 0.056263 | 0.0 | 3.64 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.07 Other | | 0.1434 | | | 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: 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 = 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 : 1402481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402481 -1320.7 -1320.7 2789.8672 -804.2688 843.09057 8330.7797 -1320.7 0 1402500 -1320.7331 -1320.7331 603.20088 846.21632 149.06355 814.32278 -1320.7331 0 1402600 -1320.7378 -1320.7378 -19.160726 -18.08571 -39.745998 0.34953055 -1320.7378 0 1402700 -1320.7381 -1320.7381 -15.043138 -20.659493 -28.997551 4.5276285 -1320.7381 0 1402800 -1320.7381 -1320.7381 -6.1319777 -16.338639 -1.0886064 -0.96868764 -1320.7381 0 1402900 -1320.7381 -1320.7381 -2.4551934 -5.1883987 1.9436369 -4.1208184 -1320.7381 0 1403000 -1320.7381 -1320.7381 -0.10265373 0.085437189 -0.013816653 -0.37958172 -1320.7381 0 1403100 -1320.7381 -1320.7381 -0.64386654 -0.77532794 -0.87799917 -0.2782725 -1320.7381 0 1403200 -1320.7381 -1320.7381 -0.022744565 -0.022356418 0.25132415 -0.29720143 -1320.7381 0 1403300 -1320.7381 -1320.7381 0.0019497885 -0.00068139929 -0.0082465996 0.014777364 -1320.7381 0 1403400 -1320.7381 -1320.7381 0.00012715086 0.00032897073 -0.00035058592 0.00040306776 -1320.7381 0 1403500 -1320.7381 -1320.7381 -5.1860521e-06 2.0987478e-05 -0.00014552634 0.00010898071 -1320.7381 0 1403600 -1320.7381 -1320.7381 3.2874445e-08 -3.4253611e-08 -1.8698381e-07 3.1986076e-07 -1320.7381 0 1403647 -1320.7381 -1320.7381 7.183599e-08 5.705193e-08 2.2065679e-08 1.3639036e-07 -1320.7381 0 Loop time of 2.08702 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 = -1320.70002065 -1320.73807457 -1320.73807457 Force two-norm initial, final = 8.91016 1.95329e-10 Force max component initial, final = 8.43842 1.38143e-10 Final line search alpha, max atom move = 1 1.38143e-10 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.543 | 1.543 | 1.543 | 0.0 | 73.93 Neigh | 0.25322 | 0.25322 | 0.25322 | 0.0 | 12.13 Comm | 0.083883 | 0.083883 | 0.083883 | 0.0 | 4.02 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.02 Modify | 0.0015872 | 0.0015872 | 0.0015872 | 0.0 | 0.08 Other | | 0.205 | | | 9.82 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: 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 = 221 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 : 1403647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403647 -1319.9808 -1319.9808 3685.9685 -952.47113 1061.9372 10948.44 -1319.9808 0 1403700 -1320.0412 -1320.0412 -378.53904 796.77981 -664.54544 -1267.8515 -1320.0412 0 1403800 -1320.0429 -1320.0429 179.58329 230.52205 129.40035 178.82748 -1320.0429 0 1403900 -1320.0431 -1320.0431 -4.2449551 -11.34642 -15.031529 13.643085 -1320.0431 0 1404000 -1320.0431 -1320.0431 1.8017362 5.3564953 -0.038746896 0.087460137 -1320.0431 0 1404100 -1320.0431 -1320.0431 0.34858791 -0.071626627 0.5438607 0.57352965 -1320.0431 0 1404200 -1320.0431 -1320.0431 0.087857991 -0.10430448 0.39926809 -0.031389645 -1320.0431 0 1404300 -1320.0431 -1320.0431 0.4511972 0.4392606 0.25506266 0.65926832 -1320.0431 0 1404400 -1320.0431 -1320.0431 0.080557175 0.26042109 -0.27382641 0.25507684 -1320.0431 0 1404500 -1320.0431 -1320.0431 0.0084744158 0.040379953 -0.027803129 0.012846423 -1320.0431 0 1404600 -1320.0431 -1320.0431 0.0013085666 0.00012048862 -0.0054104669 0.0092156783 -1320.0431 0 1404700 -1320.0431 -1320.0431 0.00013078056 -5.6600474e-05 -5.0803074e-05 0.00049974523 -1320.0431 0 1404787 -1320.0431 -1320.0431 2.0656388e-09 -1.4037892e-08 3.7921339e-08 -1.7686531e-08 -1320.0431 0 Loop time of 2.08884 on 1 procs for 1140 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.9807709 -1320.04310699 -1320.04310699 Force two-norm initial, final = 11.6851 2.03352e-10 Force max component initial, final = 11.0931 3.96927e-11 Final line search alpha, max atom move = 1 3.96927e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.582 | 1.582 | 1.582 | 0.0 | 75.74 Neigh | 0.20724 | 0.20724 | 0.20724 | 0.0 | 9.92 Comm | 0.083281 | 0.083281 | 0.083281 | 0.0 | 3.99 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.02 Modify | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.08 Other | | 0.2143 | | | 10.26 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: 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 = 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 : 1404787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404787 -1319.2353 -1319.2353 3973.6322 -1123.5432 1141.1505 11903.289 -1319.2353 0 1404800 -1319.2932 -1319.2932 560.86948 788.30842 523.37426 370.92574 -1319.2932 0 1404900 -1319.3067 -1319.3067 -119.28944 -212.95949 -23.153431 -121.75541 -1319.3067 0 1405000 -1319.3067 -1319.3067 4.3827977 2.3139186 2.2714699 8.5630046 -1319.3067 0 1405100 -1319.3068 -1319.3068 -0.15712026 7.8547035 -3.6364694 -4.6895948 -1319.3068 0 1405200 -1319.3068 -1319.3068 1.7615809 -0.30818878 3.2065047 2.3864268 -1319.3068 0 1405300 -1319.3068 -1319.3068 -0.12554973 -0.080247063 0.85469695 -1.1510991 -1319.3068 0 1405374 -1319.3068 -1319.3068 0.26920191 0.40253532 0.078849272 0.32622114 -1319.3068 0 Loop time of 1.22411 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 = -1319.23527246 -1319.30675706 -1319.30675706 Force two-norm initial, final = 12.7036 0.000570724 Force max component initial, final = 12.0652 0.000408236 Final line search alpha, max atom move = 1 0.000408236 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84008 | 0.84008 | 0.84008 | 0.0 | 68.63 Neigh | 0.21518 | 0.21518 | 0.21518 | 0.0 | 17.58 Comm | 0.051519 | 0.051519 | 0.051519 | 0.0 | 4.21 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.08 Other | | 0.1162 | | | 9.49 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: 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 = 179 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 : 1405374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405374 -1319.7182 -1319.7182 -2083.4061 -432.59837 322.92148 -6140.5415 -1319.7182 0 1405400 -1319.7377 -1319.7377 -46.309567 107.68619 -399.73691 153.12201 -1319.7377 0 1405500 -1319.7406 -1319.7406 -20.846047 -27.93236 22.340408 -56.946188 -1319.7406 0 1405600 -1319.7407 -1319.7407 -20.96419 -15.365579 -19.366384 -28.160608 -1319.7407 0 1405700 -1319.7407 -1319.7407 -2.4948289 -1.8043105 -2.6599529 -3.0202233 -1319.7407 0 1405800 -1319.7407 -1319.7407 1.1606703 1.0510409 2.9959558 -0.56498589 -1319.7407 0 1405876 -1319.7407 -1319.7407 0.040876239 0.043790876 -0.26739872 0.34623656 -1319.7407 0 Loop time of 1.06306 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 = -1319.71823118 -1319.74072512 -1319.74072512 Force two-norm initial, final = 6.51904 0.00049215 Force max component initial, final = 6.22668 0.000351104 Final line search alpha, max atom move = 1 0.000351104 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70636 | 0.70636 | 0.70636 | 0.0 | 66.45 Neigh | 0.21265 | 0.21265 | 0.21265 | 0.0 | 20.00 Comm | 0.046226 | 0.046226 | 0.046226 | 0.0 | 4.35 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.08 Other | | 0.09681 | | | 9.11 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: 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 = 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 : 1405876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405876 -1318.9881 -1318.9881 3702.1382 -1307.1047 1268.6689 11144.85 -1318.9881 0 1405900 -1319.0449 -1319.0449 -671.74936 -131.91449 -1411.4008 -471.93276 -1319.0449 0 1406000 -1319.0509 -1319.0509 341.46008 266.05584 472.35447 285.96993 -1319.0509 0 1406100 -1319.051 -1319.051 -17.161229 -33.928294 -8.8436543 -8.7117376 -1319.051 0 1406200 -1319.051 -1319.051 -7.3269854 12.564734 -16.837405 -17.708285 -1319.051 0 1406300 -1319.051 -1319.051 -5.2912268 -1.7286785 -8.9771048 -5.167897 -1319.051 0 1406400 -1319.051 -1319.051 0.45457541 0.33862575 0.63623294 0.38886754 -1319.051 0 1406500 -1319.051 -1319.051 0.11225648 0.097349335 0.4748102 -0.2353901 -1319.051 0 1406600 -1319.051 -1319.051 0.0021581775 0.0038359159 0.0043878986 -0.0017492819 -1319.051 0 1406700 -1319.051 -1319.051 0.0010002107 0.001125128 0.00092934098 0.00094616317 -1319.051 0 1406800 -1319.051 -1319.051 3.159946e-05 4.7079732e-06 1.8422623e-05 7.1667785e-05 -1319.051 0 1406900 -1319.051 -1319.051 -4.1677461e-08 2.3050974e-06 -5.8614421e-06 3.4313123e-06 -1319.051 0 1407000 -1319.051 -1319.051 2.2723954e-06 1.5517249e-05 -1.2442581e-05 3.7425182e-06 -1319.051 0 1407017 -1319.051 -1319.051 -1.7486722e-07 -2.9262875e-07 -1.9301372e-07 -3.8959191e-08 -1319.051 0 Loop time of 2.20314 on 1 procs for 1141 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 = -1318.98812571 -1319.05100486 -1319.05100486 Force two-norm initial, final = 11.9401 3.58614e-10 Force max component initial, final = 11.2983 2.96813e-10 Final line search alpha, max atom move = 1 2.96813e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6454 | 1.6454 | 1.6454 | 0.0 | 74.68 Neigh | 0.24374 | 0.24374 | 0.24374 | 0.0 | 11.06 Comm | 0.097978 | 0.097978 | 0.097978 | 0.0 | 4.45 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.02 Modify | 0.0016458 | 0.0016458 | 0.0016458 | 0.0 | 0.07 Other | | 0.214 | | | 9.71 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: 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 = 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 : 1407017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407017 -1318.3677 -1318.3677 3432.2955 -1189.8674 1126.9325 10359.821 -1318.3677 0 1407100 -1318.4203 -1318.4203 -206.23347 -197.83364 -633.49493 212.62815 -1318.4203 0 1407200 -1318.4214 -1318.4214 5.5548508 19.987966 -17.50548 14.182066 -1318.4214 0 1407300 -1318.4214 -1318.4214 -1.9075232 -1.2464232 -3.5320785 -0.94406805 -1318.4214 0 1407400 -1318.4214 -1318.4214 2.1336647 -6.5196866 -5.3588088 18.279489 -1318.4214 0 1407500 -1318.4214 -1318.4214 -1.4310657 -4.3158461 1.6330923 -1.6104432 -1318.4214 0 1407600 -1318.4214 -1318.4214 -0.83211607 -1.6790334 -2.4500813 1.6327665 -1318.4214 0 1407700 -1318.4214 -1318.4214 0.032589178 -0.93208382 0.058962886 0.97088846 -1318.4214 0 1407800 -1318.4214 -1318.4214 0.20194189 0.87795277 -0.1896936 -0.082433506 -1318.4214 0 1407900 -1318.4214 -1318.4214 0.0012726193 0.003703105 -0.0018419704 0.0019567231 -1318.4214 0 1408000 -1318.4214 -1318.4214 0.0017839689 -0.00023780926 0.0028409953 0.0027487205 -1318.4214 0 1408100 -1318.4214 -1318.4214 -1.3814257e-05 -1.492221e-05 -1.3997939e-05 -1.2522622e-05 -1318.4214 0 1408200 -1318.4214 -1318.4214 3.9805418e-08 2.3850442e-08 6.0665267e-08 3.4900546e-08 -1318.4214 0 1408258 -1318.4214 -1318.4214 1.6766576e-07 -2.3265677e-08 2.7936797e-07 2.46895e-07 -1318.4214 0 Loop time of 2.85894 on 1 procs for 1241 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.36773909 -1318.42139271 -1318.42139271 Force two-norm initial, final = 11.0824 3.81768e-10 Force max component initial, final = 10.5068 2.83423e-10 Final line search alpha, max atom move = 1 2.83423e-10 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1236 | 2.1236 | 2.1236 | 0.0 | 74.28 Neigh | 0.31581 | 0.31581 | 0.31581 | 0.0 | 11.05 Comm | 0.11496 | 0.11496 | 0.11496 | 0.0 | 4.02 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.02 Modify | 0.0019624 | 0.0019624 | 0.0019624 | 0.0 | 0.07 Other | | 0.3021 | | | 10.57 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 202 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408258 -1317.837 -1317.837 2978.5821 -1034.5297 942.3966 9027.8793 -1317.837 0 1408300 -1317.8751 -1317.8751 331.46416 680.97255 277.76915 35.650797 -1317.8751 0 1408400 -1317.8777 -1317.8777 -98.343271 -89.364149 -130.74973 -74.915938 -1317.8777 0 1408500 -1317.8777 -1317.8777 0.25914674 4.1507183 -1.615919 -1.757359 -1317.8777 0 1408600 -1317.8777 -1317.8777 -0.538783 -0.94861376 -0.50036107 -0.16737418 -1317.8777 0 1408700 -1317.8777 -1317.8777 -2.4699533 -7.3219396 4.3598986 -4.4478189 -1317.8777 0 1408800 -1317.8777 -1317.8777 -0.22098507 -0.40505225 -0.22165213 -0.036250844 -1317.8777 0 1408900 -1317.8777 -1317.8777 0.014788966 0.0366398 -0.070188176 0.077915274 -1317.8777 0 1409000 -1317.8777 -1317.8777 -0.00081436584 -0.00077117372 -0.00095792538 -0.00071399842 -1317.8777 0 1409100 -1317.8777 -1317.8777 -3.1874599e-07 -1.434744e-06 -5.0424863e-07 9.8275464e-07 -1317.8777 0 1409191 -1317.8777 -1317.8777 -4.6408666e-08 -1.2768486e-08 -8.7590427e-08 -3.8867085e-08 -1317.8777 0 Loop time of 2.4383 on 1 procs for 933 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 = -1317.83700845 -1317.8777036 -1317.8777036 Force two-norm initial, final = 9.64816 1.0556e-10 Force max component initial, final = 9.1594 8.88931e-11 Final line search alpha, max atom move = 1 8.88931e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7676 | 1.7676 | 1.7676 | 0.0 | 72.49 Neigh | 0.37073 | 0.37073 | 0.37073 | 0.0 | 15.20 Comm | 0.1028 | 0.1028 | 0.1028 | 0.0 | 4.22 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.05 Other | | 0.1956 | | | 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: 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 = 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 : 1409191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409191 -1317.4058 -1317.4058 2432.8959 -862.89482 759.47591 7402.1067 -1317.4058 0 1409200 -1317.4262 -1317.4262 -1721.6619 2484.0018 -5428.0771 -2220.9103 -1317.4262 0 1409300 -1317.4333 -1317.4333 23.134316 45.096341 146.23596 -121.92935 -1317.4333 0 1409400 -1317.4334 -1317.4334 -11.712747 2.5851633 -18.910757 -18.812646 -1317.4334 0 1409500 -1317.4334 -1317.4334 -0.33566763 -0.50039369 0.48568622 -0.99229542 -1317.4334 0 1409600 -1317.4334 -1317.4334 0.12377248 -0.69452037 0.1696631 0.8961747 -1317.4334 0 1409700 -1317.4334 -1317.4334 0.71865705 0.35709641 1.3181924 0.48068231 -1317.4334 0 1409800 -1317.4334 -1317.4334 0.10265474 0.12248171 0.075433936 0.11004858 -1317.4334 0 1409900 -1317.4334 -1317.4334 -0.11937219 -0.0573664 -0.12585602 -0.17489414 -1317.4334 0 1410000 -1317.4334 -1317.4334 1.2771718e-05 9.2128443e-05 0.00018123252 -0.00023504581 -1317.4334 0 1410090 -1317.4334 -1317.4334 2.4520502e-06 6.0516325e-07 5.6515463e-06 1.0994409e-06 -1317.4334 0 Loop time of 1.66857 on 1 procs for 899 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.4058306 -1317.43339444 -1317.43339444 Force two-norm initial, final = 7.9089 6.27486e-09 Force max component initial, final = 7.51249 5.73729e-09 Final line search alpha, max atom move = 1 5.73729e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2392 | 1.2392 | 1.2392 | 0.0 | 74.27 Neigh | 0.19225 | 0.19225 | 0.19225 | 0.0 | 11.52 Comm | 0.06841 | 0.06841 | 0.06841 | 0.0 | 4.10 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0014265 | 0.0014265 | 0.0014265 | 0.0 | 0.09 Other | | 0.167 | | | 10.01 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: 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 = 171 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 : 1410090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410090 -1317.0764 -1317.0764 1848.0403 -691.7056 567.0094 5668.8171 -1317.0764 0 1410100 -1317.0893 -1317.0893 1479.7008 2908.1873 384.25466 1146.6604 -1317.0893 0 1410200 -1317.0927 -1317.0927 -94.11058 -63.583978 -209.26997 -9.4777969 -1317.0927 0 1410300 -1317.0928 -1317.0928 3.2594606 -0.036559046 -0.60016604 10.415107 -1317.0928 0 1410400 -1317.0928 -1317.0928 1.3062133 -0.37677855 1.74577 2.5496483 -1317.0928 0 1410500 -1317.0928 -1317.0928 -1.5475452 -0.6121015 -2.8688891 -1.1616452 -1317.0928 0 1410600 -1317.0928 -1317.0928 -0.30520932 -0.16657829 -0.40986718 -0.33918249 -1317.0928 0 1410700 -1317.0928 -1317.0928 -0.10041916 -0.1139561 0.015666492 -0.20296788 -1317.0928 0 1410800 -1317.0928 -1317.0928 -0.031572499 -0.031128566 -0.035249271 -0.02833966 -1317.0928 0 1410900 -1317.0928 -1317.0928 -0.00052665167 -0.00048195909 -0.00064205484 -0.0004559411 -1317.0928 0 1410992 -1317.0928 -1317.0928 -4.6440376e-07 -4.5389961e-07 -3.8221717e-07 -5.5709448e-07 -1317.0928 0 Loop time of 1.80368 on 1 procs for 902 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.07643262 -1317.09276734 -1317.09276734 Force two-norm initial, final = 6.05735 9.89118e-10 Force max component initial, final = 5.755 5.65559e-10 Final line search alpha, max atom move = 1 5.65559e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.316 | 1.316 | 1.316 | 0.0 | 72.96 Neigh | 0.22997 | 0.22997 | 0.22997 | 0.0 | 12.75 Comm | 0.086519 | 0.086519 | 0.086519 | 0.0 | 4.80 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.02 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.08 Other | | 0.1696 | | | 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: 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 = 187 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 : 1410992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410992 -1316.8497 -1316.8497 1289.4554 -522.66655 405.88262 3985.1503 -1316.8497 0 1411000 -1316.8549 -1316.8549 -559.09446 -395.81539 -1285.4275 3.9594673 -1316.8549 0 1411100 -1316.8576 -1316.8576 -36.480376 -84.334635 -37.4246 12.318107 -1316.8576 0 1411200 -1316.8576 -1316.8576 3.1103386 0.69772934 6.5658359 2.0674506 -1316.8576 0 1411300 -1316.8576 -1316.8576 -1.6542481 -5.4491437 -0.90570592 1.3921052 -1316.8576 0 1411400 -1316.8576 -1316.8576 -0.42436845 -0.33107164 -0.49006411 -0.4519696 -1316.8576 0 1411453 -1316.8576 -1316.8576 0.10303609 -0.075347268 0.37513212 0.0093234096 -1316.8576 0 Loop time of 0.949452 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 = -1316.84970948 -1316.85764284 -1316.85764284 Force two-norm initial, final = 4.25676 0.000426894 Force max component initial, final = 4.04664 0.000380975 Final line search alpha, max atom move = 1 0.000380975 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63535 | 0.63535 | 0.63535 | 0.0 | 66.92 Neigh | 0.18581 | 0.18581 | 0.18581 | 0.0 | 19.57 Comm | 0.041024 | 0.041024 | 0.041024 | 0.0 | 4.32 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.07 Other | | 0.08646 | | | 9.11 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: 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 = 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 : 1411453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411453 -1316.7251 -1316.7251 718.22287 -221.018 212.99498 2162.6916 -1316.7251 0 1411500 -1316.7274 -1316.7274 -134.82001 -189.94757 -213.31457 -1.1978833 -1316.7274 0 1411600 -1316.7275 -1316.7275 -1.1705364 54.339039 -62.337471 4.4868235 -1316.7275 0 1411700 -1316.7275 -1316.7275 -1.7882501 1.8076719 -7.2063196 0.033897596 -1316.7275 0 1411800 -1316.7275 -1316.7275 1.234413 3.8873478 0.37767976 -0.56178872 -1316.7275 0 1411900 -1316.7275 -1316.7275 0.1772207 0.29667166 0.25689479 -0.021904346 -1316.7275 0 1412000 -1316.7275 -1316.7275 0.22918222 0.35839573 0.18026513 0.14888581 -1316.7275 0 1412100 -1316.7275 -1316.7275 0.13663058 0.340441 0.15280464 -0.083353915 -1316.7275 0 1412200 -1316.7275 -1316.7275 0.0012100248 0.0065833667 -0.0034843261 0.00053103369 -1316.7275 0 1412300 -1316.7275 -1316.7275 1.391195e-05 2.1197351e-05 -2.5751276e-05 4.6289775e-05 -1316.7275 0 1412400 -1316.7275 -1316.7275 -2.4071729e-07 1.6630199e-06 1.8527997e-06 -4.2379715e-06 -1316.7275 0 1412500 -1316.7275 -1316.7275 -1.122652e-07 -1.1809558e-07 -8.9210678e-08 -1.2948933e-07 -1316.7275 0 1412513 -1316.7275 -1316.7275 -6.3886416e-09 -2.1379225e-08 1.6094398e-09 6.0386101e-10 -1316.7275 0 Loop time of 1.96599 on 1 procs for 1060 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 = -1316.7250705 -1316.72750505 -1316.72750505 Force two-norm initial, final = 2.30458 2.60012e-11 Force max component initial, final = 2.19641 2.17147e-11 Final line search alpha, max atom move = 1 2.17147e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5412 | 1.5412 | 1.5412 | 0.0 | 78.39 Neigh | 0.13747 | 0.13747 | 0.13747 | 0.0 | 6.99 Comm | 0.080445 | 0.080445 | 0.080445 | 0.0 | 4.09 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.02 Modify | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 0.08 Other | | 0.205 | | | 10.43 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: 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 = 115 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 : 1412513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412513 -1316.7015 -1316.7015 150.00648 -57.878876 65.297488 442.60083 -1316.7015 0 1412600 -1316.7016 -1316.7016 0.42775137 -6.529897 5.2695464 2.5436047 -1316.7016 0 1412700 -1316.7016 -1316.7016 -0.039201871 -0.79032027 -0.51655507 1.1892697 -1316.7016 0 1412800 -1316.7016 -1316.7016 0.0065679858 0.39216022 -0.42888045 0.056424192 -1316.7016 0 1412900 -1316.7016 -1316.7016 0.03362963 0.11017039 -0.00015574315 -0.009125754 -1316.7016 0 1413000 -1316.7016 -1316.7016 0.00037730595 -0.02465493 0.016945369 0.0088414786 -1316.7016 0 1413100 -1316.7016 -1316.7016 -2.2125492e-06 1.808878e-05 7.6540053e-06 -3.2380433e-05 -1316.7016 0 1413200 -1316.7016 -1316.7016 1.0846582e-06 5.5512914e-06 -4.9094063e-06 2.6120895e-06 -1316.7016 0 1413292 -1316.7016 -1316.7016 1.8017853e-08 7.3796033e-08 8.274837e-08 -1.0249085e-07 -1316.7016 0 Loop time of 1.3329 on 1 procs for 779 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 = -1316.7014646 -1316.70156655 -1316.70156655 Force two-norm initial, final = 0.475138 1.80474e-10 Force max component initial, final = 0.449542 1.04098e-10 Final line search alpha, max atom move = 1 1.04098e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0463 | 1.0463 | 1.0463 | 0.0 | 78.50 Neigh | 0.097453 | 0.097453 | 0.097453 | 0.0 | 7.31 Comm | 0.05246 | 0.05246 | 0.05246 | 0.0 | 3.94 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.08 Other | | 0.1354 | | | 10.15 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: 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 = 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 : 1413292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413292 -1316.779 -1316.779 -425.24988 143.70837 -129.86347 -1289.5946 -1316.779 0 1413300 -1316.7797 -1316.7797 -155.87736 405.56102 100.1118 -973.30489 -1316.7797 0 1413400 -1316.7799 -1316.7799 6.1174862 4.9362141 8.9066867 4.509558 -1316.7799 0 1413500 -1316.7799 -1316.7799 -3.9923097 -12.128643 3.435203 -3.2834886 -1316.7799 0 1413600 -1316.7799 -1316.7799 -1.1198876 -0.7297964 -2.2828624 -0.3470041 -1316.7799 0 1413700 -1316.7799 -1316.7799 -0.11548099 -0.11336623 -0.0018219377 -0.23125479 -1316.7799 0 1413793 -1316.7799 -1316.7799 0.061518405 0.069220572 0.085425961 0.029908682 -1316.7799 0 Loop time of 0.944148 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 = -1316.77900904 -1316.77986851 -1316.77986851 Force two-norm initial, final = 1.37252 0.000121113 Force max component initial, final = 1.30984 8.67629e-05 Final line search alpha, max atom move = 1 8.67629e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67633 | 0.67633 | 0.67633 | 0.0 | 71.63 Neigh | 0.13918 | 0.13918 | 0.13918 | 0.0 | 14.74 Comm | 0.038996 | 0.038996 | 0.038996 | 0.0 | 4.13 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.08 Other | | 0.08872 | | | 9.40 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 = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413793 -1316.9583 -1316.9583 -912.60231 423.58872 -289.2942 -2872.1014 -1316.9583 0 1413800 -1316.9614 -1316.9614 161.7443 249.90577 72.198309 163.12883 -1316.9614 0 1413900 -1316.9628 -1316.9628 -25.233297 6.4638135 -163.09862 80.934922 -1316.9628 0 1414000 -1316.9629 -1316.9629 -1.6250334 -7.3927186 -1.3786807 3.8962991 -1316.9629 0 1414100 -1316.9629 -1316.9629 1.2873911 2.2338246 -1.3076036 2.9359523 -1316.9629 0 1414200 -1316.9629 -1316.9629 -1.0479087 0.24780873 -1.391443 -2.0000917 -1316.9629 0 1414300 -1316.9629 -1316.9629 0.10878129 0.14153044 0.061688853 0.12312458 -1316.9629 0 1414400 -1316.9629 -1316.9629 -0.012116676 -0.022016011 -0.011599304 -0.0027347114 -1316.9629 0 1414458 -1316.9629 -1316.9629 -0.00089808234 0.0047030215 0.01694217 -0.024339439 -1316.9629 0 Loop time of 1.26905 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.95834048 -1316.96286752 -1316.96286752 Force two-norm initial, final = 3.0767 3.4972e-05 Force max component initial, final = 2.91704 2.47204e-05 Final line search alpha, max atom move = 1 2.47204e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92961 | 0.92961 | 0.92961 | 0.0 | 73.25 Neigh | 0.16525 | 0.16525 | 0.16525 | 0.0 | 13.02 Comm | 0.050452 | 0.050452 | 0.050452 | 0.0 | 3.98 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.08 Other | | 0.1225 | | | 9.66 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: 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 = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414458 -1317.2395 -1317.2395 -1487.847 528.64637 -447.49337 -4544.6939 -1317.2395 0 1414500 -1317.2502 -1317.2502 -42.159273 12.729636 -133.68526 -5.5221952 -1317.2502 0 1414600 -1317.2507 -1317.2507 -7.5611523 -6.4020363 -2.1405053 -14.140915 -1317.2507 0 1414700 -1317.2507 -1317.2507 6.8800238 4.6287052 -1.4108464 17.422213 -1317.2507 0 1414800 -1317.2507 -1317.2507 2.4043015 5.0097885 0.71884987 1.4842661 -1317.2507 0 1414900 -1317.2507 -1317.2507 -0.11026179 -0.13533094 -0.12007255 -0.075381872 -1317.2507 0 1415000 -1317.2507 -1317.2507 0.0017093782 0.0044596396 0.011063526 -0.010395031 -1317.2507 0 1415100 -1317.2507 -1317.2507 0.00035476214 0.00040747587 0.00035601369 0.00030079685 -1317.2507 0 1415200 -1317.2507 -1317.2507 -1.3439531e-06 -3.0424343e-06 -2.8949156e-08 -9.6047572e-07 -1317.2507 0 1415232 -1317.2507 -1317.2507 2.2134527e-07 8.1598163e-07 -8.0848829e-07 6.5654246e-07 -1317.2507 0 Loop time of 1.57518 on 1 procs for 774 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.23946913 -1317.25070535 -1317.25070535 Force two-norm initial, final = 4.84305 1.3795e-09 Force max component initial, final = 4.61524 8.28466e-10 Final line search alpha, max atom move = 1 8.28466e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1173 | 1.1173 | 1.1173 | 0.0 | 70.93 Neigh | 0.24768 | 0.24768 | 0.24768 | 0.0 | 15.72 Comm | 0.060871 | 0.060871 | 0.060871 | 0.0 | 3.86 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0013041 | 0.0013041 | 0.0013041 | 0.0 | 0.08 Other | | 0.1477 | | | 9.38 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 1415232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415232 -1317.6229 -1317.6229 -1937.1139 702.2637 -587.53959 -5926.0657 -1317.6229 0 1415300 -1317.6427 -1317.6427 -42.833477 -104.13814 36.132046 -60.494338 -1317.6427 0 1415400 -1317.6431 -1317.6431 -6.2746007 -3.0864001 -7.838416 -7.8989862 -1317.6431 0 1415500 -1317.6431 -1317.6431 -4.8738091 -5.2502398 -8.5034134 -0.86777411 -1317.6431 0 1415600 -1317.6431 -1317.6431 -0.099979075 -0.50518265 -3.452626 3.6578715 -1317.6431 0 1415700 -1317.6431 -1317.6431 -0.022467727 -0.0025420551 0.019692553 -0.084553678 -1317.6431 0 1415800 -1317.6431 -1317.6431 -0.0021428816 0.0036904515 -0.033526666 0.02340757 -1317.6431 0 1415826 -1317.6431 -1317.6431 -0.024772677 -0.093608982 -0.053642111 0.07293306 -1317.6431 0 Loop time of 1.18212 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.62294809 -1317.64309465 -1317.64309465 Force two-norm initial, final = 6.32826 0.000134003 Force max component initial, final = 6.01688 9.5016e-05 Final line search alpha, max atom move = 1 9.5016e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82325 | 0.82325 | 0.82325 | 0.0 | 69.64 Neigh | 0.20279 | 0.20279 | 0.20279 | 0.0 | 17.15 Comm | 0.048092 | 0.048092 | 0.048092 | 0.0 | 4.07 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.07 Other | | 0.107 | | | 9.05 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: 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 = 176 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 : 1415826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415826 -1318.1071 -1318.1071 -2374.6422 865.89134 -715.7243 -7274.0937 -1318.1071 0 1415900 -1318.1376 -1318.1376 -55.34602 -55.20334 -91.087646 -19.747075 -1318.1376 0 1416000 -1318.1382 -1318.1382 25.47868 11.273531 -25.075991 90.238501 -1318.1382 0 1416100 -1318.1382 -1318.1382 2.7429785 1.2561549 4.2894294 2.683351 -1318.1382 0 1416200 -1318.1382 -1318.1382 -0.22366064 0.32641083 -0.40138069 -0.59601207 -1318.1382 0 1416300 -1318.1382 -1318.1382 0.040608428 1.6527342 -0.59315266 -0.93775622 -1318.1382 0 1416377 -1318.1382 -1318.1382 -0.01957738 0.0106356 0.043395026 -0.11276277 -1318.1382 0 Loop time of 1.32233 on 1 procs for 551 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 = -1318.10706167 -1318.13818309 -1318.13818309 Force two-norm initial, final = 7.77093 0.000186473 Force max component initial, final = 7.38367 0.000114464 Final line search alpha, max atom move = 1 0.000114464 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91409 | 0.91409 | 0.91409 | 0.0 | 69.13 Neigh | 0.21184 | 0.21184 | 0.21184 | 0.0 | 16.02 Comm | 0.083205 | 0.083205 | 0.083205 | 0.0 | 6.29 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.06 Other | | 0.1122 | | | 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: 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 = 156 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 : 1416377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416377 -1318.6844 -1318.6844 -2763.7149 970.4001 -846.87133 -8414.6734 -1318.6844 0 1416400 -1318.7224 -1318.7224 -713.85249 -1336.1134 -1169.0718 363.6277 -1318.7224 0 1416500 -1318.727 -1318.727 -14.494981 51.193269 -7.9346944 -86.743517 -1318.727 0 1416600 -1318.7271 -1318.7271 7.9512229 -3.4505175 26.802795 0.5013917 -1318.7271 0 1416700 -1318.7271 -1318.7271 -20.287229 -9.3884614 -17.636191 -33.837034 -1318.7271 0 1416800 -1318.7271 -1318.7271 0.12385076 0.56884185 -0.26495145 0.067661887 -1318.7271 0 1416900 -1318.7271 -1318.7271 0.016468037 -0.29132541 0.019118497 0.32161102 -1318.7271 0 1417000 -1318.7271 -1318.7271 -0.54840311 -0.68905625 -0.26756386 -0.68858922 -1318.7271 0 1417100 -1318.7271 -1318.7271 -0.35091865 -0.20310726 -0.9257166 0.07606791 -1318.7271 0 1417200 -1318.7271 -1318.7271 -0.25562522 -0.097326829 -0.36707727 -0.30247155 -1318.7271 0 1417300 -1318.7271 -1318.7271 -0.089395304 -0.13049769 -0.12094112 -0.016747095 -1318.7271 0 1417320 -1318.7271 -1318.7271 -0.21880452 -0.048163393 -0.38252994 -0.22572022 -1318.7271 0 Loop time of 1.8598 on 1 procs for 943 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.68444088 -1318.7271473 -1318.7271473 Force two-norm initial, final = 8.99251 0.000515013 Force max component initial, final = 8.53877 0.00038805 Final line search alpha, max atom move = 1 0.00038805 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3315 | 1.3315 | 1.3315 | 0.0 | 71.59 Neigh | 0.27339 | 0.27339 | 0.27339 | 0.0 | 14.70 Comm | 0.076493 | 0.076493 | 0.076493 | 0.0 | 4.11 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.02 Modify | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 0.08 Other | | 0.1767 | | | 9.50 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: 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 = 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 : 1417320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417320 -1319.3381 -1319.3381 -3114.8088 1025.7946 -974.73516 -9395.4857 -1319.3381 0 1417400 -1319.3898 -1319.3898 270.77508 159.87523 -18.592302 671.0423 -1319.3898 0 1417500 -1319.3913 -1319.3913 -5.9501959 -0.10654539 -18.60459 0.86054744 -1319.3913 0 1417600 -1319.3913 -1319.3913 -1.2547957 -9.1192476 2.2669261 3.0879346 -1319.3913 0 1417700 -1319.3913 -1319.3913 -3.3097167 3.1059393 1.6534703 -14.68856 -1319.3913 0 1417800 -1319.3913 -1319.3913 -0.15040942 -0.25964289 0.089880793 -0.28146617 -1319.3913 0 1417900 -1319.3913 -1319.3913 0.062943707 0.19004627 0.10268138 -0.10389653 -1319.3913 0 1418000 -1319.3913 -1319.3913 0.01713664 0.018368209 0.014583489 0.018458222 -1319.3913 0 1418100 -1319.3913 -1319.3913 -0.00012675395 -0.0018753373 -0.00029828013 0.0017933556 -1319.3913 0 1418200 -1319.3913 -1319.3913 -1.8899582e-07 -2.4216823e-06 2.6576552e-06 -8.0296033e-07 -1319.3913 0 1418300 -1319.3913 -1319.3913 -1.9413103e-07 2.0391282e-08 -3.6298006e-07 -2.3980431e-07 -1319.3913 0 1418312 -1319.3913 -1319.3913 -2.1273671e-08 -3.9723895e-08 -1.7979557e-08 -6.1175613e-09 -1319.3913 0 Loop time of 2.39421 on 1 procs for 992 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 = -1319.33807967 -1319.39131057 -1319.39131057 Force two-norm initial, final = 10.0304 5.23326e-11 Force max component initial, final = 9.53064 4.02754e-11 Final line search alpha, max atom move = 1 4.02754e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7097 | 1.7097 | 1.7097 | 0.0 | 71.41 Neigh | 0.34798 | 0.34798 | 0.34798 | 0.0 | 14.53 Comm | 0.083888 | 0.083888 | 0.083888 | 0.0 | 3.50 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.01 Modify | 0.0016098 | 0.0016098 | 0.0016098 | 0.0 | 0.07 Other | | 0.2507 | | | 10.47 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: 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 = 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 : 1418312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418312 -1320.0353 -1320.0353 -3253.5951 1032.5918 -1121.5346 -9671.8424 -1320.0353 0 1418400 -1320.0927 -1320.0927 -90.547885 -114.87803 -193.98753 37.221907 -1320.0927 0 1418500 -1320.0933 -1320.0933 17.901023 15.400125 36.491772 1.8111711 -1320.0933 0 1418600 -1320.0933 -1320.0933 -1.9671637 -2.0354154 22.860378 -26.726454 -1320.0933 0 1418700 -1320.0933 -1320.0933 0.18751269 0.45572277 -0.68845154 0.79526684 -1320.0933 0 1418800 -1320.0933 -1320.0933 0.089189356 0.91907853 -0.11596975 -0.53554071 -1320.0933 0 1418900 -1320.0933 -1320.0933 -0.00054195328 -0.0060219064 0.00020596233 0.0041900842 -1320.0933 0 1419000 -1320.0933 -1320.0933 4.0737588e-05 1.9098906e-05 4.8286141e-05 5.4827717e-05 -1320.0933 0 1419006 -1320.0933 -1320.0933 2.8565767e-05 -5.2478964e-06 0.00020530757 -0.00011436238 -1320.0933 0 Loop time of 1.70633 on 1 procs for 694 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 = -1320.03529849 -1320.0932668 -1320.0932668 Force two-norm initial, final = 10.3444 2.39729e-07 Force max component initial, final = 9.8071 2.0811e-07 Final line search alpha, max atom move = 1 2.0811e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1591 | 1.1591 | 1.1591 | 0.0 | 67.93 Neigh | 0.31901 | 0.31901 | 0.31901 | 0.0 | 18.70 Comm | 0.079944 | 0.079944 | 0.079944 | 0.0 | 4.69 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.07 Other | | 0.1468 | | | 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: 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 = 193 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 : 1419006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419006 -1320.7141 -1320.7141 -3090.4999 1017.6855 -1159.8748 -9129.3104 -1320.7141 0 1419100 -1320.7661 -1320.7661 -253.32904 993.01549 -596.27405 -1156.7286 -1320.7661 0 1419200 -1320.7666 -1320.7666 2.3912732 18.109974 -12.336884 1.4007289 -1320.7666 0 1419300 -1320.7666 -1320.7666 6.4084874 -15.43967 6.1400544 28.525078 -1320.7666 0 1419400 -1320.7666 -1320.7666 3.8281206 6.6438519 14.428709 -9.5881989 -1320.7666 0 1419500 -1320.7666 -1320.7666 -0.82148458 0.11276739 -0.91651278 -1.6607084 -1320.7666 0 1419551 -1320.7666 -1320.7666 -0.011888248 -0.089823156 0.036638334 0.017520077 -1320.7666 0 Loop time of 1.56731 on 1 procs for 545 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.71408633 -1320.76664233 -1320.76664233 Force two-norm initial, final = 9.78805 0.000135827 Force max component initial, final = 9.25325 9.09954e-05 Final line search alpha, max atom move = 1 9.09954e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0141 | 1.0141 | 1.0141 | 0.0 | 64.70 Neigh | 0.35094 | 0.35094 | 0.35094 | 0.0 | 22.39 Comm | 0.056224 | 0.056224 | 0.056224 | 0.0 | 3.59 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.06 Other | | 0.145 | | | 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: 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 = 239 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 : 1419551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419551 -1321.2792 -1321.2792 -2567.4422 885.49685 -1075.2952 -7512.5283 -1321.2792 0 1419600 -1321.3127 -1321.3127 -197.74753 -355.12387 -232.38731 -5.731418 -1321.3127 0 1419700 -1321.3141 -1321.3141 87.383187 191.77869 82.161607 -11.79074 -1321.3141 0 1419800 -1321.3142 -1321.3142 3.4318198 -8.9760507 -1.4896266 20.761137 -1321.3142 0 1419900 -1321.3142 -1321.3142 15.265613 19.427932 34.80906 -8.440154 -1321.3142 0 1420000 -1321.3142 -1321.3142 -1.5411739 -1.633154 -4.3355029 1.3451353 -1321.3142 0 1420100 -1321.3142 -1321.3142 -0.3083313 -0.31795476 -0.20992511 -0.39711403 -1321.3142 0 1420200 -1321.3142 -1321.3142 -0.2979568 -0.072297868 -0.32474493 -0.4968276 -1321.3142 0 1420300 -1321.3142 -1321.3142 -0.072045556 -0.070708598 -0.097142777 -0.048285293 -1321.3142 0 1420348 -1321.3142 -1321.3142 0.0022025391 0.00080860177 -0.0090996091 0.014898625 -1321.3142 0 Loop time of 2.80013 on 1 procs for 797 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.27919894 -1321.31417254 -1321.31417254 Force two-norm initial, final = 8.07208 1.78838e-05 Force max component initial, final = 7.6117 1.50963e-05 Final line search alpha, max atom move = 1 1.50963e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.95 | 1.95 | 1.95 | 0.0 | 69.64 Neigh | 0.53395 | 0.53395 | 0.53395 | 0.0 | 19.07 Comm | 0.099602 | 0.099602 | 0.099602 | 0.0 | 3.56 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.05 Other | | 0.2151 | | | 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: 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 = 240 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 : 1420348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420348 -1321.6095 -1321.6095 -1393.1816 794.21506 -792.48465 -4181.2754 -1321.6095 0 1420400 -1321.6201 -1321.6201 -115.15138 -18.813864 -224.68075 -101.95954 -1321.6201 0 1420500 -1321.6205 -1321.6205 -15.473941 -39.527899 -1.0477383 -5.8461856 -1321.6205 0 1420600 -1321.6205 -1321.6205 -5.8647662 -9.2112138 -1.2744507 -7.108634 -1321.6205 0 1420700 -1321.6205 -1321.6205 -0.36245355 -0.77830214 -0.09220712 -0.21685139 -1321.6205 0 1420800 -1321.6205 -1321.6205 -0.073831469 -0.085277281 -0.089162903 -0.047054221 -1321.6205 0 1420900 -1321.6205 -1321.6205 -0.020502509 -0.011906442 -0.045515762 -0.0040853217 -1321.6205 0 1421000 -1321.6205 -1321.6205 -0.00060537575 0.00083472722 -0.00095733879 -0.0016935157 -1321.6205 0 1421100 -1321.6205 -1321.6205 -1.4529236e-05 3.9969077e-05 -6.4755253e-05 -1.8801533e-05 -1321.6205 0 1421200 -1321.6205 -1321.6205 3.8648359e-08 -3.2394994e-08 3.8050895e-08 1.1028917e-07 -1321.6205 0 1421201 -1321.6205 -1321.6205 -2.6470905e-07 -5.5145953e-07 -1.8069216e-07 -6.1975457e-08 -1321.6205 0 Loop time of 1.82111 on 1 procs for 853 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 = -1321.60948793 -1321.620541 -1321.620541 Force two-norm initial, final = 4.57746 5.92165e-10 Force max component initial, final = 4.23522 5.58426e-10 Final line search alpha, max atom move = 1 5.58426e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3472 | 1.3472 | 1.3472 | 0.0 | 73.97 Neigh | 0.26231 | 0.26231 | 0.26231 | 0.0 | 14.40 Comm | 0.062255 | 0.062255 | 0.062255 | 0.0 | 3.42 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.07 Other | | 0.1479 | | | 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: 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 = 168 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 : 1421201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421201 -1321.5985 -1321.5985 116.11906 494.32009 -417.88789 271.92498 -1321.5985 0 1421300 -1321.5986 -1321.5986 -4.1263042 -6.0703844 -3.6359591 -2.6725691 -1321.5986 0 1421400 -1321.5986 -1321.5986 0.62143406 1.0413795 0.50473369 0.318189 -1321.5986 0 1421500 -1321.5986 -1321.5986 0.58424563 0.2089644 0.54688244 0.99689004 -1321.5986 0 1421600 -1321.5986 -1321.5986 -0.17982524 -0.26417504 -0.078964077 -0.19633659 -1321.5986 0 1421700 -1321.5986 -1321.5986 -0.027403486 0.00051083856 -0.071458405 -0.011262891 -1321.5986 0 1421800 -1321.5986 -1321.5986 -0.0002977226 0.00031376359 -0.0017701754 0.00056324397 -1321.5986 0 1421900 -1321.5986 -1321.5986 -0.00094440887 -0.0014309496 -0.0003187707 -0.0010835063 -1321.5986 0 1422000 -1321.5986 -1321.5986 -1.0698289e-08 -5.1694692e-08 -1.3265377e-08 3.2865202e-08 -1321.5986 0 1422001 -1321.5986 -1321.5986 2.0056519e-08 4.4348738e-08 2.1046409e-08 -5.22559e-09 -1321.5986 0 Loop time of 1.57931 on 1 procs for 800 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.59851314 -1321.59856969 -1321.59856969 Force two-norm initial, final = 0.715924 7.46285e-11 Force max component initial, final = 0.500621 4.49132e-11 Final line search alpha, max atom move = 1 4.49132e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2681 | 1.2681 | 1.2681 | 0.0 | 80.29 Neigh | 0.097662 | 0.097662 | 0.097662 | 0.0 | 6.18 Comm | 0.056114 | 0.056114 | 0.056114 | 0.0 | 3.55 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.07 Other | | 0.156 | | | 9.88 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: 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 = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422001 -1321.226 -1321.226 1828.7997 199.83173 51.89249 5234.6748 -1321.226 0 1422100 -1321.2412 -1321.2412 -28.150327 -4.872379 76.275718 -155.85432 -1321.2412 0 1422200 -1321.2413 -1321.2413 31.832434 28.85489 44.80991 21.832503 -1321.2413 0 1422300 -1321.2413 -1321.2413 -0.56437016 -0.17378168 -1.4004841 -0.11884466 -1321.2413 0 1422400 -1321.2413 -1321.2413 -0.41425004 -1.0882519 -0.17739349 0.022895227 -1321.2413 0 1422500 -1321.2413 -1321.2413 -0.31249514 -0.86053 0.15202876 -0.22898419 -1321.2413 0 1422600 -1321.2413 -1321.2413 -0.07626425 -0.18191951 0.065844863 -0.1127181 -1321.2413 0 1422700 -1321.2413 -1321.2413 -0.084776622 -0.10748163 -0.17728597 0.030437739 -1321.2413 0 1422800 -1321.2413 -1321.2413 -0.00084659728 -0.00052726222 -0.00088476031 -0.0011277693 -1321.2413 0 1422900 -1321.2413 -1321.2413 -2.1830518e-06 -3.7376416e-06 -5.4973678e-07 -2.261777e-06 -1321.2413 0 1423000 -1321.2413 -1321.2413 -1.5508835e-06 1.5444123e-07 -1.9280335e-06 -2.8790583e-06 -1321.2413 0 1423100 -1321.2413 -1321.2413 -7.8273816e-08 -3.1286709e-08 -2.8653552e-07 8.3000787e-08 -1321.2413 0 1423112 -1321.2413 -1321.2413 -6.8489742e-08 -3.6061654e-08 -1.24971e-07 -4.4436569e-08 -1321.2413 0 Loop time of 2.55817 on 1 procs for 1111 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.22596757 -1321.24133318 -1321.24133318 Force two-norm initial, final = 5.55039 1.40262e-10 Force max component initial, final = 5.30146 1.26588e-10 Final line search alpha, max atom move = 1 1.26588e-10 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0454 | 2.0454 | 2.0454 | 0.0 | 79.95 Neigh | 0.19848 | 0.19848 | 0.19848 | 0.0 | 7.76 Comm | 0.08908 | 0.08908 | 0.08908 | 0.0 | 3.48 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.01 Modify | 0.0016813 | 0.0016813 | 0.0016813 | 0.0 | 0.07 Other | | 0.2232 | | | 8.73 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 = 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 : 1423112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423112 -1320.5806 -1320.5806 3168.3454 -281.06525 445.34516 9340.7562 -1320.5806 0 1423200 -1320.6274 -1320.6274 82.083033 87.616624 164.48137 -5.8489003 -1320.6274 0 1423300 -1320.6277 -1320.6277 -0.40109099 5.0875879 -3.3395569 -2.951304 -1320.6277 0 1423400 -1320.6277 -1320.6277 -4.8544797 -12.483355 -1.0113532 -1.0687303 -1320.6277 0 1423500 -1320.6277 -1320.6277 0.082011771 -1.2807875 2.7453183 -1.2184954 -1320.6277 0 1423600 -1320.6277 -1320.6277 -0.40555948 -0.049845205 0.63575894 -1.8025922 -1320.6277 0 1423700 -1320.6277 -1320.6277 0.54965297 0.35293812 0.90214829 0.39387251 -1320.6277 0 1423704 -1320.6277 -1320.6277 0.11785309 -0.46839815 0.28240253 0.5395549 -1320.6277 0 Loop time of 1.37339 on 1 procs for 592 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 = -1320.58061937 -1320.62766656 -1320.62766656 Force two-norm initial, final = 9.91474 0.000805497 Force max component initial, final = 9.4617 0.000546501 Final line search alpha, max atom move = 1 0.000546501 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98859 | 0.98859 | 0.98859 | 0.0 | 71.98 Neigh | 0.20513 | 0.20513 | 0.20513 | 0.0 | 14.94 Comm | 0.049022 | 0.049022 | 0.049022 | 0.0 | 3.57 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.07 Other | | 0.1295 | | | 9.43 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: 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 = 160 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 : 1423704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423704 -1319.801 -1319.801 4026.3141 -590.29869 698.32273 11970.918 -1319.801 0 1423800 -1319.8736 -1319.8736 18.852647 -47.439814 65.694015 38.303742 -1319.8736 0 1423900 -1319.8744 -1319.8744 7.9035846 4.8235693 10.964116 7.9230685 -1319.8744 0 1424000 -1319.8745 -1319.8745 0.26628456 5.8731291 -3.9439171 -1.1303583 -1319.8745 0 1424100 -1319.8745 -1319.8745 -0.12523509 -0.22846787 -0.39353109 0.2462937 -1319.8745 0 1424200 -1319.8745 -1319.8745 -0.032552288 -0.36831973 0.13014632 0.14051654 -1319.8745 0 1424300 -1319.8745 -1319.8745 0.17049978 -0.14467928 0.34775793 0.30842069 -1319.8745 0 1424353 -1319.8745 -1319.8745 -0.069781376 -0.013287894 -0.067706993 -0.12834924 -1319.8745 0 Loop time of 1.8936 on 1 procs for 649 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.80100351 -1319.87445892 -1319.87445892 Force two-norm initial, final = 12.7109 0.000159157 Force max component initial, final = 12.1299 0.000130044 Final line search alpha, max atom move = 1 0.000130044 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4745 | 1.4745 | 1.4745 | 0.0 | 77.87 Neigh | 0.18875 | 0.18875 | 0.18875 | 0.0 | 9.97 Comm | 0.062729 | 0.062729 | 0.062729 | 0.0 | 3.31 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.005338 | 0.005338 | 0.005338 | 0.0 | 0.28 Other | | 0.1622 | | | 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: 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 = 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 : 1424353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424353 -1319.0009 -1319.0009 4308.7765 -802.26932 801.33241 12927.266 -1319.0009 0 1424400 -1319.0813 -1319.0813 394.48765 1468.7025 -98.836758 -186.40275 -1319.0813 0 1424500 -1319.0841 -1319.0841 17.223186 50.180965 -0.86082711 2.3494197 -1319.0841 0 1424600 -1319.0841 -1319.0841 24.799835 12.199321 -0.76519204 62.965375 -1319.0841 0 1424700 -1319.0841 -1319.0841 -0.024523877 0.85159698 -9.7090705 8.7839019 -1319.0841 0 1424800 -1319.0841 -1319.0841 0.11738426 -0.042907949 0.20111314 0.19394759 -1319.0841 0 1424900 -1319.0841 -1319.0841 0.046065111 0.039225257 0.070887439 0.028082637 -1319.0841 0 Loop time of 1.11396 on 1 procs for 547 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 = -1319.00093914 -1319.08413859 -1319.08413859 Force two-norm initial, final = 13.7296 8.90048e-05 Force max component initial, final = 13.1044 7.18867e-05 Final line search alpha, max atom move = 1 7.18867e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73311 | 0.73311 | 0.73311 | 0.0 | 65.81 Neigh | 0.23147 | 0.23147 | 0.23147 | 0.0 | 20.78 Comm | 0.044611 | 0.044611 | 0.044611 | 0.0 | 4.00 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.07 Other | | 0.1038 | | | 9.32 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: 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 = 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 : 1424900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424900 -1318.2488 -1318.2488 4156.5897 -975.93381 804.44121 12641.262 -1318.2488 0 1425000 -1318.3268 -1318.3268 -444.53027 -162.04974 -650.67404 -520.86704 -1318.3268 0 1425100 -1318.3271 -1318.3271 -5.2256875 -4.3469373 -4.6720545 -6.6580707 -1318.3271 0 1425200 -1318.3271 -1318.3271 11.439171 10.604639 14.699464 9.0134104 -1318.3271 0 1425300 -1318.3271 -1318.3271 -2.4242087 -1.9316114 -0.16123256 -5.1797821 -1318.3271 0 1425400 -1318.3271 -1318.3271 -0.29389266 -0.54747647 0.086566056 -0.42076757 -1318.3271 0 1425500 -1318.3271 -1318.3271 0.024497945 0.15012107 -0.023630548 -0.052996686 -1318.3271 0 1425600 -1318.3271 -1318.3271 0.0017223387 -0.11066209 0.14830894 -0.032479837 -1318.3271 0 1425700 -1318.3271 -1318.3271 0.00062854229 -0.00080825682 0.00063879182 0.0020550919 -1318.3271 0 1425800 -1318.3271 -1318.3271 0.0021088474 0.0030228752 -0.0041845338 0.0074882008 -1318.3271 0 1425900 -1318.3271 -1318.3271 0.00047674658 -0.00073452279 0.0011197855 0.001044977 -1318.3271 0 1425931 -1318.3271 -1318.3271 -0.00034286506 -0.00019515563 -0.0004306526 -0.00040278694 -1318.3271 0 Loop time of 1.8304 on 1 procs for 1031 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 = -1318.24880843 -1318.32714642 -1318.32714642 Force two-norm initial, final = 13.4319 7.46779e-07 Force max component initial, final = 12.8203 4.36924e-07 Final line search alpha, max atom move = 1 4.36924e-07 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.363 | 1.363 | 1.363 | 0.0 | 74.46 Neigh | 0.21733 | 0.21733 | 0.21733 | 0.0 | 11.87 Comm | 0.071353 | 0.071353 | 0.071353 | 0.0 | 3.90 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.02 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.08 Other | | 0.177 | | | 9.67 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: 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 = 183 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 : 1425931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425931 -1317.5804 -1317.5804 3835.4488 -947.93679 809.73513 11644.548 -1317.5804 0 1426000 -1317.6447 -1317.6447 -542.11544 -443.25032 -2021.0395 837.94347 -1317.6447 0 1426100 -1317.646 -1317.646 48.712883 -27.245666 61.360858 112.02346 -1317.646 0 1426200 -1317.646 -1317.646 -30.774101 -46.675425 -45.723828 0.076951872 -1317.646 0 1426300 -1317.6461 -1317.6461 -0.50372206 -0.30951109 -0.60650922 -0.59514586 -1317.6461 0 1426400 -1317.6461 -1317.6461 2.067396 2.2537123 4.5655896 -0.61711378 -1317.6461 0 1426500 -1317.6461 -1317.6461 0.37848217 0.20610349 1.0074587 -0.078115652 -1317.6461 0 1426541 -1317.6461 -1317.6461 0.48058925 0.38857641 0.58605613 0.4671352 -1317.6461 0 Loop time of 1.17679 on 1 procs for 610 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 = -1317.58038205 -1317.64605515 -1317.64605515 Force two-norm initial, final = 12.3694 0.000930302 Force max component initial, final = 11.8148 0.000594853 Final line search alpha, max atom move = 1 0.000594853 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79717 | 0.79717 | 0.79717 | 0.0 | 67.74 Neigh | 0.23506 | 0.23506 | 0.23506 | 0.0 | 19.97 Comm | 0.046792 | 0.046792 | 0.046792 | 0.0 | 3.98 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.06 Other | | 0.09692 | | | 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: 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 = 219 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 : 1426541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426541 -1317.0106 -1317.0106 3248.6322 -926.78723 642.66931 10030.015 -1317.0106 0 1426600 -1317.0584 -1317.0584 425.07303 303.61577 1335.6759 -364.07256 -1317.0584 0 1426700 -1317.06 -1317.06 -16.497783 -4.8609571 -31.289908 -13.342483 -1317.06 0 1426800 -1317.06 -1317.06 -6.9281843 -8.0605585 -5.9466529 -6.7773416 -1317.06 0 1426900 -1317.06 -1317.06 -0.25240314 0.12712208 -0.78592239 -0.098409113 -1317.06 0 1427000 -1317.06 -1317.06 -0.29951805 -1.5262772 1.717203 -1.08948 -1317.06 0 1427100 -1317.06 -1317.06 0.0020610465 -0.16218655 0.050398825 0.11797086 -1317.06 0 1427102 -1317.06 -1317.06 0.014641365 0.016265549 0.014246581 0.013411967 -1317.06 0 Loop time of 1.03668 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 = -1317.01060138 -1317.05998436 -1317.05998436 Force two-norm initial, final = 10.6619 3.50175e-05 Force max component initial, final = 10.1811 1.65179e-05 Final line search alpha, max atom move = 1 1.65179e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72739 | 0.72739 | 0.72739 | 0.0 | 70.16 Neigh | 0.17393 | 0.17393 | 0.17393 | 0.0 | 16.78 Comm | 0.041955 | 0.041955 | 0.041955 | 0.0 | 4.05 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.08 Other | | 0.09234 | | | 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: 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 = 157 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 : 1427102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427102 -1316.5425 -1316.5425 2704.8018 -817.09769 532.46189 8399.0411 -1316.5425 0 1427200 -1316.5767 -1316.5767 -250.18264 -390.01124 -336.69699 -23.839697 -1316.5767 0 1427300 -1316.5769 -1316.5769 -3.254874 -17.860046 -15.632803 23.728226 -1316.5769 0 1427400 -1316.5769 -1316.5769 -2.6818537 -1.9556663 -5.0980805 -0.99181428 -1316.5769 0 1427500 -1316.5769 -1316.5769 0.27835165 0.42137321 0.25942717 0.15425457 -1316.5769 0 1427600 -1316.5769 -1316.5769 0.64187029 -0.4691019 0.8619981 1.5327147 -1316.5769 0 1427700 -1316.5769 -1316.5769 -0.17259293 -0.55856347 0.13556734 -0.094782663 -1316.5769 0 1427800 -1316.5769 -1316.5769 -0.10066419 0.082827847 -0.2704898 -0.11433062 -1316.5769 0 1427900 -1316.5769 -1316.5769 0.0018704276 0.017345809 -0.013598241 0.0018637156 -1316.5769 0 1427962 -1316.5769 -1316.5769 0.00095141569 0.00072007599 0.00099507437 0.0011390967 -1316.5769 0 Loop time of 1.50287 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.54245992 -1316.57686243 -1316.57686243 Force two-norm initial, final = 8.92276 2.37034e-06 Force max component initial, final = 8.52883 1.15669e-06 Final line search alpha, max atom move = 1 1.15669e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0818 | 1.0818 | 1.0818 | 0.0 | 71.98 Neigh | 0.22741 | 0.22741 | 0.22741 | 0.0 | 15.13 Comm | 0.059853 | 0.059853 | 0.059853 | 0.0 | 3.98 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.08 Other | | 0.1325 | | | 8.82 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: 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 = 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 : 1427962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427962 -1316.1764 -1316.1764 2096.2139 -666.10133 399.61773 6555.1254 -1316.1764 0 1428000 -1316.1967 -1316.1967 430.36003 593.57138 -17.981316 715.49004 -1316.1967 0 1428100 -1316.1978 -1316.1978 81.075073 106.49955 34.211541 102.51413 -1316.1978 0 1428200 -1316.1978 -1316.1978 -0.67295117 -1.1789584 2.7944511 -3.6343463 -1316.1978 0 1428300 -1316.1978 -1316.1978 1.4011688 0.94207456 2.6772407 0.58419103 -1316.1978 0 1428400 -1316.1978 -1316.1978 -1.0674764 0.2779629 -2.8543798 -0.62601249 -1316.1978 0 1428489 -1316.1978 -1316.1978 0.023833793 -0.052458964 0.018203162 0.10575718 -1316.1978 0 Loop time of 1.08657 on 1 procs for 527 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.17641941 -1316.19779526 -1316.19779526 Force two-norm initial, final = 6.96649 0.000158689 Force max component initial, final = 6.65859 0.000107426 Final line search alpha, max atom move = 1 0.000107426 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76265 | 0.76265 | 0.76265 | 0.0 | 70.19 Neigh | 0.15979 | 0.15979 | 0.15979 | 0.0 | 14.71 Comm | 0.069386 | 0.069386 | 0.069386 | 0.0 | 6.39 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.06 Other | | 0.0939 | | | 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: 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 = 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 : 1428489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428489 -1315.9106 -1315.9106 1494.7355 -548.18855 286.66028 4745.7347 -1315.9106 0 1428500 -1315.9197 -1315.9197 -292.92483 -180.68119 -328.00583 -370.08746 -1315.9197 0 1428600 -1315.9218 -1315.9218 -17.86141 -20.458431 -27.479755 -5.6460429 -1315.9218 0 1428700 -1315.922 -1315.922 -10.575254 -7.0068867 -10.929 -13.789875 -1315.922 0 1428800 -1315.922 -1315.922 4.0401816 -6.1208773 7.9678677 10.273554 -1315.922 0 1428900 -1315.922 -1315.922 -0.35095723 -0.66749577 0.32065229 -0.7060282 -1315.922 0 1429000 -1315.922 -1315.922 -0.09806849 -0.19484092 -0.06744418 -0.03192037 -1315.922 0 1429100 -1315.922 -1315.922 -0.0065603483 0.0018261812 -0.018728124 -0.0027791017 -1315.922 0 1429200 -1315.922 -1315.922 0.079490897 0.12909322 0.09494133 0.014438137 -1315.922 0 1429274 -1315.922 -1315.922 -0.00030122179 0.00042344773 0.0012701002 -0.0025972132 -1315.922 0 Loop time of 1.45704 on 1 procs for 785 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 = -1315.91056994 -1315.92195295 -1315.92195295 Force two-norm initial, final = 5.05006 3.03605e-06 Force max component initial, final = 4.82189 2.63888e-06 Final line search alpha, max atom move = 1 2.63888e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1182 | 1.1182 | 1.1182 | 0.0 | 76.75 Neigh | 0.12388 | 0.12388 | 0.12388 | 0.0 | 8.50 Comm | 0.052087 | 0.052087 | 0.052087 | 0.0 | 3.57 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.07 Other | | 0.1615 | | | 11.09 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: 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 = 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 : 1429274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429274 -1315.7431 -1315.7431 971.27637 -327.45861 204.42484 3036.8629 -1315.7431 0 1429300 -1315.7473 -1315.7473 -39.316558 60.763842 -136.59021 -42.123307 -1315.7473 0 1429400 -1315.7478 -1315.7478 0.39643126 -6.4160395 6.9414594 0.66387393 -1315.7478 0 1429500 -1315.7478 -1315.7478 -4.371659 -8.3745901 -3.5423603 -1.1980267 -1315.7478 0 1429600 -1315.7478 -1315.7478 -0.61620051 -0.26791422 -0.79677568 -0.78391163 -1315.7478 0 1429700 -1315.7478 -1315.7478 -0.18108197 -0.40982747 -0.15269592 0.019277488 -1315.7478 0 1429800 -1315.7478 -1315.7478 -0.22073867 -0.0559388 -0.350347 -0.2559302 -1315.7478 0 1429900 -1315.7478 -1315.7478 -0.015177753 -0.031652687 0.026662902 -0.040543475 -1315.7478 0 1430000 -1315.7478 -1315.7478 -0.017029479 -0.0066351391 -0.069267586 0.024814289 -1315.7478 0 1430100 -1315.7478 -1315.7478 6.7757367e-05 0.0007620669 -0.00071706975 0.00015827495 -1315.7478 0 1430200 -1315.7478 -1315.7478 2.982569e-05 -6.9087579e-05 -1.2143928e-06 0.00015977904 -1315.7478 0 1430300 -1315.7478 -1315.7478 3.9367017e-07 1.7265533e-07 -6.7828067e-08 1.0761832e-06 -1315.7478 0 1430345 -1315.7478 -1315.7478 -7.3258336e-08 -1.2393679e-07 -6.4668239e-08 -3.1169978e-08 -1315.7478 0 Loop time of 2.01759 on 1 procs for 1071 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.74313299 -1315.74776181 -1315.74776181 Force two-norm initial, final = 3.22629 1.54638e-10 Force max component initial, final = 3.08618 1.25967e-10 Final line search alpha, max atom move = 1 1.25967e-10 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4851 | 1.4851 | 1.4851 | 0.0 | 73.61 Neigh | 0.21668 | 0.21668 | 0.21668 | 0.0 | 10.74 Comm | 0.10554 | 0.10554 | 0.10554 | 0.0 | 5.23 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.02 Modify | 0.0015135 | 0.0015135 | 0.0015135 | 0.0 | 0.08 Other | | 0.2085 | | | 10.33 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: 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 = 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 : 1430345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430345 -1315.6728 -1315.6728 422.16671 -92.772062 80.041728 1279.2305 -1315.6728 0 1430400 -1315.6736 -1315.6736 6.0930571 -9.2908561 -14.445505 42.015532 -1315.6736 0 1430500 -1315.6737 -1315.6737 1.7039057 2.5570644 1.9224172 0.6322356 -1315.6737 0 1430600 -1315.6737 -1315.6737 0.069480934 0.23730892 0.72460023 -0.75346634 -1315.6737 0 1430700 -1315.6737 -1315.6737 -0.3118585 -0.31842938 -0.28542149 -0.33172464 -1315.6737 0 1430800 -1315.6737 -1315.6737 0.20897982 0.13873318 0.14697912 0.34122716 -1315.6737 0 1430900 -1315.6737 -1315.6737 0.21698544 0.23143821 0.17309272 0.24642539 -1315.6737 0 1431000 -1315.6737 -1315.6737 0.079462279 -0.065395479 0.27360303 0.030179283 -1315.6737 0 1431100 -1315.6737 -1315.6737 -0.35254418 -0.66837169 -0.21558898 -0.17367187 -1315.6737 0 1431200 -1315.6737 -1315.6737 -0.09274086 -0.057324884 -0.18397921 -0.036918482 -1315.6737 0 1431300 -1315.6737 -1315.6737 -0.047743279 -0.095691416 -0.028467776 -0.019070645 -1315.6737 0 1431400 -1315.6737 -1315.6737 0.00020415201 0.010241417 0.0086210151 -0.018249976 -1315.6737 0 1431467 -1315.6737 -1315.6737 0.00011376886 7.1942201e-05 9.9261803e-05 0.00017010257 -1315.6737 0 Loop time of 1.85994 on 1 procs for 1122 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 = -1315.67282388 -1315.6736676 -1315.6736676 Force two-norm initial, final = 1.35518 5.89733e-07 Force max component initial, final = 1.30017 1.72887e-07 Final line search alpha, max atom move = 1 1.72887e-07 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4638 | 1.4638 | 1.4638 | 0.0 | 78.70 Neigh | 0.13188 | 0.13188 | 0.13188 | 0.0 | 7.09 Comm | 0.070627 | 0.070627 | 0.070627 | 0.0 | 3.80 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.02 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.08 Other | | 0.1919 | | | 10.32 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: 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 = 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 : 1431467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431467 -1315.6989 -1315.6989 -142.90098 32.103845 -12.024183 -448.78261 -1315.6989 0 1431500 -1315.699 -1315.699 -22.629923 -0.014548108 -52.999325 -14.875895 -1315.699 0 1431600 -1315.699 -1315.699 2.4816811 6.3992582 6.1904534 -5.1446684 -1315.699 0 1431700 -1315.699 -1315.699 -0.073459255 -0.35511917 0.061722397 0.07301901 -1315.699 0 1431800 -1315.699 -1315.699 0.022381458 0.070492171 -0.0030780685 -0.00026972806 -1315.699 0 1431900 -1315.699 -1315.699 0.00072465731 0.00021699369 0.0034040352 -0.0014470569 -1315.699 0 1432000 -1315.699 -1315.699 -2.3135788e-06 -7.9252797e-06 -4.3475855e-05 4.4460398e-05 -1315.699 0 1432081 -1315.699 -1315.699 -3.4914695e-07 1.0952749e-06 5.497125e-06 -7.6398407e-06 -1315.699 0 Loop time of 1.05583 on 1 procs for 614 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.69892677 -1315.69902212 -1315.69902212 Force two-norm initial, final = 0.47247 1.10416e-08 Force max component initial, final = 0.456153 7.76532e-09 Final line search alpha, max atom move = 1 7.76532e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84021 | 0.84021 | 0.84021 | 0.0 | 79.58 Neigh | 0.069117 | 0.069117 | 0.069117 | 0.0 | 6.55 Comm | 0.05259 | 0.05259 | 0.05259 | 0.0 | 4.98 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.07 Other | | 0.09294 | | | 8.80 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: 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 = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432081 -1315.8219 -1315.8219 -631.74975 267.85347 -124.01649 -2039.0862 -1315.8219 0 1432100 -1315.8239 -1315.8239 -39.309421 -24.777699 -76.386028 -16.764536 -1315.8239 0 1432200 -1315.8242 -1315.8242 -2.9262958 -10.110902 4.6989365 -3.3669222 -1315.8242 0 1432300 -1315.8242 -1315.8242 -0.47055612 -3.1501478 0.29487806 1.4436014 -1315.8242 0 1432400 -1315.8242 -1315.8242 1.6759868 0.9267427 2.2594471 1.8417708 -1315.8242 0 1432500 -1315.8242 -1315.8242 0.00036758947 0.0073402281 -0.024565266 0.018327806 -1315.8242 0 1432600 -1315.8242 -1315.8242 -0.00014458221 0.00078116603 -0.00042673316 -0.0007881795 -1315.8242 0 1432670 -1315.8242 -1315.8242 -7.4226137e-05 -3.9525768e-05 -9.9823686e-05 -8.3328958e-05 -1315.8242 0 Loop time of 1.1616 on 1 procs for 589 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.82193498 -1315.82418633 -1315.82418633 Force two-norm initial, final = 2.17334 1.40951e-07 Force max component initial, final = 2.07254 1.01453e-07 Final line search alpha, max atom move = 1 1.01453e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81708 | 0.81708 | 0.81708 | 0.0 | 70.34 Neigh | 0.16406 | 0.16406 | 0.16406 | 0.0 | 14.12 Comm | 0.056512 | 0.056512 | 0.056512 | 0.0 | 4.87 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.06 Other | | 0.1231 | | | 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: 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 = 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 : 1432670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432670 -1316.0422 -1316.0422 -1149.6956 413.14825 -220.77022 -3641.4647 -1316.0422 0 1432700 -1316.049 -1316.049 56.931796 73.944203 35.64079 61.210397 -1316.049 0 1432800 -1316.0495 -1316.0495 -37.629866 -8.2093384 -66.729396 -37.950864 -1316.0495 0 1432900 -1316.0495 -1316.0495 0.73538232 -1.4303314 1.6199865 2.0164918 -1316.0495 0 1433000 -1316.0495 -1316.0495 -0.08392708 -0.13726556 -0.1143539 -0.0001617767 -1316.0495 0 1433100 -1316.0495 -1316.0495 0.0092736898 0.033721415 -0.0656371 0.059736754 -1316.0495 0 1433200 -1316.0495 -1316.0495 0.008681909 0.013260066 -0.017485453 0.030271114 -1316.0495 0 1433300 -1316.0495 -1316.0495 6.0675338e-05 0.00019647868 -5.3500057e-06 -9.1026561e-06 -1316.0495 0 1433400 -1316.0495 -1316.0495 -2.3977191e-07 -3.7800657e-06 3.1540946e-06 -9.3344719e-08 -1316.0495 0 1433500 -1316.0495 -1316.0495 8.7965259e-08 9.2360069e-08 2.2297686e-07 -5.1441155e-08 -1316.0495 0 1433515 -1316.0495 -1316.0495 9.2401549e-08 2.8906216e-07 1.3222909e-07 -1.440866e-07 -1316.0495 0 Loop time of 1.52289 on 1 procs for 845 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 = -1316.04224523 -1316.04952806 -1316.04952806 Force two-norm initial, final = 3.87255 3.84903e-10 Force max component initial, final = 3.70088 2.93728e-10 Final line search alpha, max atom move = 1 2.93728e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1342 | 1.1342 | 1.1342 | 0.0 | 74.48 Neigh | 0.19745 | 0.19745 | 0.19745 | 0.0 | 12.97 Comm | 0.056231 | 0.056231 | 0.056231 | 0.0 | 3.69 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.02 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.07 Other | | 0.1337 | | | 8.78 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 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 : 1433515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433515 -1316.3617 -1316.3617 -1646.1835 547.52556 -303.75651 -5182.3195 -1316.3617 0 1433600 -1316.3766 -1316.3766 -3.3580986 -32.544244 34.95468 -12.484732 -1316.3766 0 1433700 -1316.3768 -1316.3768 -110.71539 -97.507127 -88.909919 -145.72913 -1316.3768 0 1433800 -1316.3768 -1316.3768 -1.1627161 -2.5979824 -0.05071423 -0.83945177 -1316.3768 0 1433900 -1316.3768 -1316.3768 -0.075798745 0.34610808 -0.43146282 -0.14204149 -1316.3768 0 1434000 -1316.3768 -1316.3768 0.43688865 0.60574195 0.36951698 0.33540701 -1316.3768 0 1434100 -1316.3768 -1316.3768 0.006122835 0.00517911 0.0057173197 0.0074720753 -1316.3768 0 1434200 -1316.3768 -1316.3768 0.0006652543 0.00073737545 0.00078081607 0.00047757137 -1316.3768 0 1434300 -1316.3768 -1316.3768 -3.0659736e-07 5.5500197e-07 -1.5914891e-06 1.1669501e-07 -1316.3768 0 1434323 -1316.3768 -1316.3768 7.3620856e-09 -1.0962556e-07 1.229255e-07 8.7863173e-09 -1316.3768 0 Loop time of 1.40669 on 1 procs for 808 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 = -1316.36171692 -1316.37677814 -1316.37677814 Force two-norm initial, final = 5.50712 2.69576e-10 Force max component initial, final = 5.26606 1.24886e-10 Final line search alpha, max atom move = 1 1.24886e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0461 | 1.0461 | 1.0461 | 0.0 | 74.36 Neigh | 0.17329 | 0.17329 | 0.17329 | 0.0 | 12.32 Comm | 0.056052 | 0.056052 | 0.056052 | 0.0 | 3.98 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.08 Other | | 0.1299 | | | 9.23 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 1434323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434323 -1316.7827 -1316.7827 -2182.6161 613.20565 -449.99845 -6711.0556 -1316.7827 0 1434400 -1316.8077 -1316.8077 -215.60376 -178.58636 -126.81502 -341.40991 -1316.8077 0 1434500 -1316.8082 -1316.8082 2.4033645 0.95778537 11.132448 -4.8801404 -1316.8082 0 1434600 -1316.8082 -1316.8082 7.7676117 15.38455 6.251717 1.6665681 -1316.8082 0 1434700 -1316.8082 -1316.8082 -0.30442578 -0.65736214 -1.3920391 1.1361239 -1316.8082 0 1434800 -1316.8082 -1316.8082 -0.52617298 -0.2618342 -0.29025521 -1.0264295 -1316.8082 0 1434900 -1316.8082 -1316.8082 -0.13088508 -0.16010318 -0.003585009 -0.22896704 -1316.8082 0 1434902 -1316.8082 -1316.8082 -0.089530048 0.18811892 -0.28328509 -0.17342397 -1316.8082 0 Loop time of 1.17837 on 1 procs for 579 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.78265359 -1316.80822902 -1316.80822902 Force two-norm initial, final = 7.12419 0.000415254 Force max component initial, final = 6.81796 0.000287721 Final line search alpha, max atom move = 1 0.000287721 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77311 | 0.77311 | 0.77311 | 0.0 | 65.61 Neigh | 0.23868 | 0.23868 | 0.23868 | 0.0 | 20.25 Comm | 0.058401 | 0.058401 | 0.058401 | 0.0 | 4.96 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.06 Other | | 0.1073 | | | 9.10 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: 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 = 179 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 : 1434902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434902 -1317.3055 -1317.3055 -2644.1802 705.15501 -521.67083 -8116.0247 -1317.3055 0 1435000 -1317.3433 -1317.3433 37.857614 -306.96654 308.6494 111.88999 -1317.3433 0 1435100 -1317.3437 -1317.3437 11.36146 21.302005 -32.173202 44.955577 -1317.3437 0 1435200 -1317.3437 -1317.3437 -3.0933433 -2.1512034 -3.2656672 -3.8631594 -1317.3437 0 1435300 -1317.3437 -1317.3437 0.88004064 1.1312104 -5.0947075 6.603619 -1317.3437 0 1435396 -1317.3437 -1317.3437 -0.041573026 -0.052318411 -0.013032572 -0.059368095 -1317.3437 0 Loop time of 0.962494 on 1 procs for 494 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.30547769 -1317.34372187 -1317.34372187 Force two-norm initial, final = 8.61265 9.1789e-05 Force max component initial, final = 8.24286 6.02966e-05 Final line search alpha, max atom move = 1 6.02966e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63808 | 0.63808 | 0.63808 | 0.0 | 66.29 Neigh | 0.20023 | 0.20023 | 0.20023 | 0.0 | 20.80 Comm | 0.040169 | 0.040169 | 0.040169 | 0.0 | 4.17 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.07 Other | | 0.0832 | | | 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: 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 = 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 : 1435396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435396 -1317.9274 -1317.9274 -3023.9304 789.69826 -579.00564 -9282.4837 -1317.9274 0 1435400 -1317.9571 -1317.9571 2340.2173 3802.9741 7284.5763 -4066.8987 -1317.9571 0 1435500 -1317.9787 -1317.9787 71.442048 -15.968327 15.263003 215.03147 -1317.9787 0 1435600 -1317.9789 -1317.9789 0.79386166 7.7660889 10.568377 -15.952881 -1317.9789 0 1435700 -1317.9789 -1317.9789 -12.400342 0.70861361 -21.407447 -16.502193 -1317.9789 0 1435800 -1317.9789 -1317.9789 -0.0030958547 -0.11905322 -0.64194936 0.75171501 -1317.9789 0 1435900 -1317.9789 -1317.9789 0.11388428 -0.10355436 0.36565887 0.079548339 -1317.9789 0 1436000 -1317.9789 -1317.9789 0.10490525 0.36712112 -0.41077162 0.35836627 -1317.9789 0 1436100 -1317.9789 -1317.9789 -0.016485283 -0.021244027 -0.00075130802 -0.027460514 -1317.9789 0 1436200 -1317.9789 -1317.9789 -0.013985728 -0.0083934031 -0.0090626424 -0.024501139 -1317.9789 0 1436300 -1317.9789 -1317.9789 -0.0067643043 -0.011057272 -0.011779501 0.0025438596 -1317.9789 0 1436345 -1317.9789 -1317.9789 0.019777819 0.010478631 0.024269223 0.024585603 -1317.9789 0 Loop time of 1.79001 on 1 procs for 949 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.92738806 -1317.97894279 -1317.97894279 Force two-norm initial, final = 9.85628 4.2625e-05 Force max component initial, final = 9.42417 2.49614e-05 Final line search alpha, max atom move = 1 2.49614e-05 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2594 | 1.2594 | 1.2594 | 0.0 | 70.36 Neigh | 0.27026 | 0.27026 | 0.27026 | 0.0 | 15.10 Comm | 0.06617 | 0.06617 | 0.06617 | 0.0 | 3.70 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.02 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.07 Other | | 0.1926 | | | 10.76 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: 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 : 1436345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436345 -1318.636 -1318.636 -3430.7395 750.2211 -675.38187 -10367.058 -1318.636 0 1436400 -1318.6974 -1318.6974 678.45681 1153.6347 349.28225 532.45353 -1318.6974 0 1436500 -1318.7007 -1318.7007 -18.200574 -18.91155 -23.280668 -12.409502 -1318.7007 0 1436600 -1318.7007 -1318.7007 1.1768183 -32.630557 -3.6308487 39.791861 -1318.7007 0 1436700 -1318.7007 -1318.7007 -0.867459 -1.9209073 0.080378078 -0.76184782 -1318.7007 0 1436800 -1318.7007 -1318.7007 0.12905831 -0.23192729 0.38850177 0.23060047 -1318.7007 0 1436900 -1318.7007 -1318.7007 0.034975518 0.11004448 0.0040945747 -0.0092124949 -1318.7007 0 1437000 -1318.7007 -1318.7007 -0.0055954312 -0.0046664098 -0.0055353225 -0.0065845613 -1318.7007 0 1437100 -1318.7007 -1318.7007 -2.4479015e-06 -3.0194398e-06 -2.4554818e-06 -1.8687831e-06 -1318.7007 0 1437126 -1318.7007 -1318.7007 -2.5637682e-07 -1.3266287e-07 -3.0755513e-07 -3.2891246e-07 -1318.7007 0 Loop time of 1.57903 on 1 procs for 781 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.63603133 -1318.70072014 -1318.70072014 Force two-norm initial, final = 10.9954 9.73095e-10 Force max component initial, final = 10.521 3.33809e-10 Final line search alpha, max atom move = 1 3.33809e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0919 | 1.0919 | 1.0919 | 0.0 | 69.15 Neigh | 0.27409 | 0.27409 | 0.27409 | 0.0 | 17.36 Comm | 0.060195 | 0.060195 | 0.060195 | 0.0 | 3.81 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.07 Other | | 0.1515 | | | 9.60 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 = 246 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 : 1437126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437126 -1319.4074 -1319.4074 -3535.2505 741.83453 -627.49852 -10720.087 -1319.4074 0 1437200 -1319.4791 -1319.4791 -259.34332 -219.19878 -75.682339 -483.14885 -1319.4791 0 1437300 -1319.4798 -1319.4798 43.54035 -68.639718 182.97078 16.289991 -1319.4798 0 1437400 -1319.4798 -1319.4798 -9.9782689 -19.017443 -17.120653 6.2032896 -1319.4798 0 1437500 -1319.4798 -1319.4798 -0.75046134 -0.89580795 -0.50974951 -0.84582655 -1319.4798 0 1437600 -1319.4798 -1319.4798 -0.39182619 0.31660998 -0.11819349 -1.3738951 -1319.4798 0 1437700 -1319.4798 -1319.4798 0.024975669 0.029161613 0.045716282 4.91105e-05 -1319.4798 0 1437729 -1319.4798 -1319.4798 -0.00018635206 -5.6414625e-06 -0.0013795863 0.00082617153 -1319.4798 0 Loop time of 1.11295 on 1 procs for 603 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 = -1319.40740671 -1319.47978237 -1319.47978237 Force two-norm initial, final = 11.3825 2.35723e-06 Force max component initial, final = 10.8744 1.39889e-06 Final line search alpha, max atom move = 1 1.39889e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78822 | 0.78822 | 0.78822 | 0.0 | 70.82 Neigh | 0.17785 | 0.17785 | 0.17785 | 0.0 | 15.98 Comm | 0.044722 | 0.044722 | 0.044722 | 0.0 | 4.02 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.07 Other | | 0.1011 | | | 9.09 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: 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 = 162 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 : 1437729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437729 -1320.1908 -1320.1908 -3501.8029 604.56315 -571.77515 -10538.197 -1320.1908 0 1437800 -1320.2599 -1320.2599 -484.35316 -893.18875 20.968342 -580.83907 -1320.2599 0 1437900 -1320.2615 -1320.2615 -9.5623905 -58.402076 128.44849 -98.73359 -1320.2615 0 1438000 -1320.2616 -1320.2616 19.09537 34.134248 22.162807 0.98905453 -1320.2616 0 1438100 -1320.2616 -1320.2616 -0.81507548 1.4588111 -2.7223037 -1.1817338 -1320.2616 0 1438200 -1320.2616 -1320.2616 -0.06862741 0.19283592 0.41619773 -0.81491588 -1320.2616 0 1438300 -1320.2616 -1320.2616 0.01757614 -0.048457084 0.073052101 0.028133402 -1320.2616 0 1438400 -1320.2616 -1320.2616 0.0027838193 0.0040551665 0.0056064992 -0.0013102079 -1320.2616 0 1438500 -1320.2616 -1320.2616 -5.422301e-06 3.1140095e-06 5.4712969e-06 -2.4852209e-05 -1320.2616 0 1438545 -1320.2616 -1320.2616 -3.6414281e-06 -7.6396016e-07 -5.1743989e-07 -9.6428844e-06 -1320.2616 0 Loop time of 2.12677 on 1 procs for 816 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.19077896 -1320.26160103 -1320.26160103 Force two-norm initial, final = 11.1853 1.01067e-08 Force max component initial, final = 10.685 9.77789e-09 Final line search alpha, max atom move = 1 9.77789e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5643 | 1.5643 | 1.5643 | 0.0 | 73.55 Neigh | 0.25063 | 0.25063 | 0.25063 | 0.0 | 11.78 Comm | 0.080567 | 0.080567 | 0.080567 | 0.0 | 3.79 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.06 Other | | 0.2298 | | | 10.81 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: 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 = 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 : 1438545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438545 -1320.9023 -1320.9023 -3179.571 307.9983 -502.08347 -9344.6278 -1320.9023 0 1438600 -1320.9553 -1320.9553 -260.43888 -1238.5167 190.42803 266.772 -1320.9553 0 1438700 -1320.9581 -1320.9581 39.562411 217.32092 8.9084847 -107.54218 -1320.9581 0 1438800 -1320.9582 -1320.9582 -15.911202 -2.1666147 -34.860032 -10.70696 -1320.9582 0 1438900 -1320.9582 -1320.9582 -11.183318 -5.6007729 -22.011759 -5.9374216 -1320.9582 0 1439000 -1320.9582 -1320.9582 0.96767995 1.3086515 0.76935835 0.82503001 -1320.9582 0 1439100 -1320.9582 -1320.9582 0.012139798 -0.005805824 0.023731758 0.018493459 -1320.9582 0 1439200 -1320.9582 -1320.9582 0.0019981071 0.0014132039 0.0022385198 0.0023425976 -1320.9582 0 1439300 -1320.9582 -1320.9582 -1.3016192e-05 5.5442719e-05 -8.0385339e-05 -1.4105956e-05 -1320.9582 0 1439392 -1320.9582 -1320.9582 -1.1325514e-08 1.1108532e-07 -1.7766682e-08 -1.2729518e-07 -1320.9582 0 Loop time of 2.32386 on 1 procs for 847 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.902342 -1320.95824815 -1320.95824815 Force two-norm initial, final = 9.9107 2.55878e-10 Force max component initial, final = 9.47064 1.29021e-10 Final line search alpha, max atom move = 1 1.29021e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3886 | 1.3886 | 1.3886 | 0.0 | 59.75 Neigh | 0.64908 | 0.64908 | 0.64908 | 0.0 | 27.93 Comm | 0.063996 | 0.063996 | 0.063996 | 0.0 | 2.75 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.05 Other | | 0.2208 | | | 9.50 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: 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 = 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 : 1439392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439392 -1321.4272 -1321.4272 -2301.4846 25.78454 -224.28236 -6705.9561 -1321.4272 0 1439400 -1321.4466 -1321.4466 -393.51231 -441.07263 252.15583 -991.62015 -1321.4466 0 1439500 -1321.4554 -1321.4554 3.9660095 -10.75239 18.171616 4.478803 -1321.4554 0 1439600 -1321.4556 -1321.4556 -1.7816503 -1.3112027 -0.43065801 -3.6030902 -1321.4556 0 1439700 -1321.4556 -1321.4556 0.13148114 0.52138979 0.035608403 -0.16255478 -1321.4556 0 1439800 -1321.4556 -1321.4556 0.049032641 0.067887487 0.039631618 0.039578818 -1321.4556 0 1439900 -1321.4556 -1321.4556 0.0012674106 0.0049201497 0.00071052323 -0.0018284411 -1321.4556 0 1440000 -1321.4556 -1321.4556 4.678442e-06 2.0671554e-05 -2.4513915e-05 1.7877687e-05 -1321.4556 0 1440001 -1321.4556 -1321.4556 -8.2211933e-05 -1.7715588e-05 -0.0001031917 -0.00012572852 -1321.4556 0 Loop time of 1.11833 on 1 procs for 609 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 = -1321.42723321 -1321.45556602 -1321.45556602 Force two-norm initial, final = 7.1072 1.66037e-07 Force max component initial, final = 6.79379 1.27383e-07 Final line search alpha, max atom move = 1 1.27383e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80015 | 0.80015 | 0.80015 | 0.0 | 71.55 Neigh | 0.17067 | 0.17067 | 0.17067 | 0.0 | 15.26 Comm | 0.045294 | 0.045294 | 0.045294 | 0.0 | 4.05 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.08 Other | | 0.1012 | | | 9.05 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: 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 = 157 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 : 1440001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440001 -1321.6444 -1321.6444 -909.71873 -282.80485 195.06412 -2641.4155 -1321.6444 0 1440100 -1321.6486 -1321.6486 -25.788259 -45.326872 -8.9846805 -23.053223 -1321.6486 0 1440200 -1321.6487 -1321.6487 -13.704457 -4.7124956 -19.577628 -16.823248 -1321.6487 0 1440300 -1321.6487 -1321.6487 -2.3788661 2.8789164 -2.7309045 -7.2846102 -1321.6487 0 1440374 -1321.6487 -1321.6487 -0.27563132 -0.26249088 -0.26169486 -0.30270821 -1321.6487 0 Loop time of 0.668538 on 1 procs for 373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.64438254 -1321.64866633 -1321.64866633 Force two-norm initial, final = 2.82204 0.000644377 Force max component initial, final = 2.67532 0.000306601 Final line search alpha, max atom move = 1 0.000306601 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45106 | 0.45106 | 0.45106 | 0.0 | 67.47 Neigh | 0.13274 | 0.13274 | 0.13274 | 0.0 | 19.85 Comm | 0.027775 | 0.027775 | 0.027775 | 0.0 | 4.15 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.06 Other | | 0.05647 | | | 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: 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 = 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 : 1440374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440374 -1321.4954 -1321.4954 722.52165 -654.38687 646.57442 2175.3774 -1321.4954 0 1440400 -1321.4979 -1321.4979 5.421291 76.787113 -87.991164 27.467924 -1321.4979 0 1440500 -1321.4982 -1321.4982 -15.484606 -43.407685 -4.5612835 1.5151503 -1321.4982 0 1440600 -1321.4982 -1321.4982 -2.4991107 -4.4384925 -5.2292724 2.1704329 -1321.4982 0 1440700 -1321.4982 -1321.4982 -0.073221198 -0.28792963 -0.105763 0.17402903 -1321.4982 0 1440800 -1321.4982 -1321.4982 -0.03319862 -0.042337972 -0.042923069 -0.01433482 -1321.4982 0 1440900 -1321.4982 -1321.4982 0.00074317907 0.0023633436 0.019812085 -0.019945892 -1321.4982 0 1440950 -1321.4982 -1321.4982 -0.00058297266 -0.00094990292 -0.0012992325 0.00050021743 -1321.4982 0 Loop time of 1.20175 on 1 procs for 576 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.49542349 -1321.49821741 -1321.49821741 Force two-norm initial, final = 2.48626 2.39523e-06 Force max component initial, final = 2.20308 1.31581e-06 Final line search alpha, max atom move = 1 1.31581e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90394 | 0.90394 | 0.90394 | 0.0 | 75.22 Neigh | 0.097563 | 0.097563 | 0.097563 | 0.0 | 8.12 Comm | 0.054843 | 0.054843 | 0.054843 | 0.0 | 4.56 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.07 Other | | 0.1445 | | | 12.02 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: 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 = 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 : 1440950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440950 -1321.0323 -1321.0323 2177.4587 -1056.9627 1040.7732 6548.5657 -1321.0323 0 1441000 -1321.0554 -1321.0554 163.93361 254.99346 -100.02671 336.83407 -1321.0554 0 1441100 -1321.0563 -1321.0563 18.641023 28.488122 -2.2419448 29.676893 -1321.0563 0 1441200 -1321.0564 -1321.0564 -1.7350594 -1.1261232 -1.9171102 -2.161945 -1321.0564 0 1441300 -1321.0564 -1321.0564 0.74718119 1.1367049 0.56264483 0.54219388 -1321.0564 0 1441400 -1321.0564 -1321.0564 0.0249746 -0.029902175 0.10374675 0.0010792263 -1321.0564 0 1441500 -1321.0564 -1321.0564 0.11357924 0.145901 -0.038677153 0.23351386 -1321.0564 0 1441600 -1321.0564 -1321.0564 -0.041881218 0.019282626 -0.095037201 -0.049889079 -1321.0564 0 1441676 -1321.0564 -1321.0564 -0.0023441909 0.00076945615 0.0023672492 -0.010169278 -1321.0564 0 Loop time of 1.39519 on 1 procs for 726 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 = -1321.03226099 -1321.05636634 -1321.05636634 Force two-norm initial, final = 7.10531 1.39123e-05 Force max component initial, final = 6.63246 1.02989e-05 Final line search alpha, max atom move = 1 1.02989e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0446 | 1.0446 | 1.0446 | 0.0 | 74.87 Neigh | 0.16677 | 0.16677 | 0.16677 | 0.0 | 11.95 Comm | 0.05212 | 0.05212 | 0.05212 | 0.0 | 3.74 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.08 Other | | 0.1304 | | | 9.35 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: 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 = 153 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 : 1441676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441676 -1320.3816 -1320.3816 3328.4572 -1122.0563 1313.0338 9794.394 -1320.3816 0 1441700 -1320.4272 -1320.4272 -168.8972 795.89564 -787.72584 -514.86139 -1320.4272 0 1441800 -1320.4314 -1320.4314 -8.6064285 48.039093 123.6616 -197.51998 -1320.4314 0 1441900 -1320.4316 -1320.4316 -113.53298 4.41268 -207.18694 -137.82467 -1320.4316 0 1442000 -1320.4316 -1320.4316 -1.7618713 5.2950876 -0.1622212 -10.41848 -1320.4316 0 1442100 -1320.4316 -1320.4316 -0.52847749 -0.3867657 -0.96107829 -0.23758847 -1320.4316 0 1442200 -1320.4316 -1320.4316 -0.83574923 -1.4929493 0.11777775 -1.1320762 -1320.4316 0 1442300 -1320.4316 -1320.4316 -0.27285064 -0.20978364 -0.41910599 -0.1896623 -1320.4316 0 1442400 -1320.4316 -1320.4316 -0.60187068 -0.9155224 -0.68820765 -0.20188197 -1320.4316 0 1442500 -1320.4316 -1320.4316 -0.03333176 -0.021434011 -0.040876594 -0.037684675 -1320.4316 0 1442600 -1320.4316 -1320.4316 -3.8343479e-05 -3.8814975e-06 -4.6158496e-05 -6.4990443e-05 -1320.4316 0 1442700 -1320.4316 -1320.4316 2.6094394e-07 1.9706561e-07 3.0004955e-07 2.8571666e-07 -1320.4316 0 1442800 -1320.4316 -1320.4316 1.5100083e-07 4.7077086e-08 2.4003801e-07 1.658874e-07 -1320.4316 0 1442857 -1320.4316 -1320.4316 2.7169511e-09 -1.0244677e-08 1.0065867e-08 8.3296631e-09 -1320.4316 0 Loop time of 2.28553 on 1 procs for 1181 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.38158535 -1320.43157653 -1320.43157653 Force two-norm initial, final = 10.5129 2.1764e-11 Force max component initial, final = 9.92209 1.03834e-11 Final line search alpha, max atom move = 1 1.03834e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7157 | 1.7157 | 1.7157 | 0.0 | 75.07 Neigh | 0.21605 | 0.21605 | 0.21605 | 0.0 | 9.45 Comm | 0.098251 | 0.098251 | 0.098251 | 0.0 | 4.30 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.02 Modify | 0.0017462 | 0.0017462 | 0.0017462 | 0.0 | 0.08 Other | | 0.2534 | | | 11.09 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: 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 = 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 : 1442857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442857 -1319.6703 -1319.6703 3744.876 -1250.4378 1343.26 11141.806 -1319.6703 0 1442900 -1319.7305 -1319.7305 -502.40286 -1148.2272 -478.61909 119.63771 -1319.7305 0 1443000 -1319.7335 -1319.7335 31.705922 24.861829 41.455536 28.800403 -1319.7335 0 1443100 -1319.7337 -1319.7337 -9.371285 -14.754815 0.051262565 -13.410303 -1319.7337 0 1443200 -1319.7337 -1319.7337 0.63269179 -0.065274756 1.4826079 0.48074221 -1319.7337 0 1443300 -1319.7337 -1319.7337 0.080181371 -0.75015218 0.99592328 -0.0052269827 -1319.7337 0 1443400 -1319.7337 -1319.7337 0.11870685 0.37452228 -0.78311285 0.7647111 -1319.7337 0 1443500 -1319.7337 -1319.7337 0.17214617 -0.2849831 0.22319643 0.57822519 -1319.7337 0 1443600 -1319.7337 -1319.7337 -0.58398939 -0.49427551 -0.47996392 -0.77772875 -1319.7337 0 1443700 -1319.7337 -1319.7337 0.011671049 0.010924862 0.011624033 0.012464251 -1319.7337 0 1443800 -1319.7337 -1319.7337 0.00072809759 0.00039617831 0.00037308921 0.0014150253 -1319.7337 0 1443810 -1319.7337 -1319.7337 -2.6310306e-05 -0.00010608156 0.00022734846 -0.00020019781 -1319.7337 0 Loop time of 2.15259 on 1 procs for 953 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.67029652 -1319.73367962 -1319.73367962 Force two-norm initial, final = 11.9394 1.46894e-06 Force max component initial, final = 11.2909 4.21003e-07 Final line search alpha, max atom move = 1 4.21003e-07 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.549 | 1.549 | 1.549 | 0.0 | 71.96 Neigh | 0.2968 | 0.2968 | 0.2968 | 0.0 | 13.79 Comm | 0.089414 | 0.089414 | 0.089414 | 0.0 | 4.15 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.02 Modify | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 0.07 Other | | 0.2156 | | | 10.01 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: 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 = 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 : 1443810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443810 -1320.1691 -1320.1691 -2195.927 -448.04388 271.98401 -6411.7212 -1320.1691 0 1443900 -1320.1937 -1320.1937 -23.652537 -37.983435 -16.513835 -16.460341 -1320.1937 0 1444000 -1320.1939 -1320.1939 4.0953666 2.130808 2.6596439 7.4956481 -1320.1939 0 1444100 -1320.1939 -1320.1939 6.8250611 -3.0262628 7.8880513 15.613395 -1320.1939 0 1444200 -1320.1939 -1320.1939 0.45897878 0.70340996 0.40395226 0.26957412 -1320.1939 0 1444290 -1320.1939 -1320.1939 0.4090238 0.48083089 0.31325977 0.43298074 -1320.1939 0 Loop time of 1.44674 on 1 procs for 480 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.16908118 -1320.19392971 -1320.19392971 Force two-norm initial, final = 6.80587 0.000867274 Force max component initial, final = 6.50006 0.000487329 Final line search alpha, max atom move = 1 0.000487329 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0203 | 1.0203 | 1.0203 | 0.0 | 70.52 Neigh | 0.21577 | 0.21577 | 0.21577 | 0.0 | 14.91 Comm | 0.071401 | 0.071401 | 0.071401 | 0.0 | 4.94 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.05 Other | | 0.1385 | | | 9.57 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: 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 = 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 : 1444290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444290 -1319.4692 -1319.4692 3566.3912 -1432.8743 1508.0842 10623.964 -1319.4692 0 1444300 -1319.5154 -1319.5154 2224.8496 4096.6809 1334.5662 1243.3018 -1319.5154 0 1444400 -1319.5266 -1319.5266 -46.40085 214.33439 -187.27433 -166.26261 -1319.5266 0 1444500 -1319.5269 -1319.5269 6.3390988 41.501274 12.059811 -34.543789 -1319.5269 0 1444600 -1319.5269 -1319.5269 18.616186 7.5559572 29.744113 18.548489 -1319.5269 0 1444700 -1319.5269 -1319.5269 -0.12910174 -1.1774448 0.75683147 0.033308129 -1319.5269 0 1444800 -1319.5269 -1319.5269 -0.072958936 -0.019745002 -0.17790594 -0.021225867 -1319.5269 0 1444866 -1319.5269 -1319.5269 -0.11039124 -0.075467017 -0.087093424 -0.16861328 -1319.5269 0 Loop time of 1.21863 on 1 procs for 576 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 = -1319.46915133 -1319.52694136 -1319.52694136 Force two-norm initial, final = 11.443 0.000222856 Force max component initial, final = 10.7675 0.000170882 Final line search alpha, max atom move = 1 0.000170882 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85896 | 0.85896 | 0.85896 | 0.0 | 70.49 Neigh | 0.19887 | 0.19887 | 0.19887 | 0.0 | 16.32 Comm | 0.050265 | 0.050265 | 0.050265 | 0.0 | 4.12 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.08 Other | | 0.1094 | | | 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: 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 = 171 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 : 1444866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444866 -1318.8532 -1318.8532 3438.3928 -1242.0218 1341.766 10215.434 -1318.8532 0 1444900 -1318.901 -1318.901 -490.36322 598.15759 -318.0558 -1751.1915 -1318.901 0 1445000 -1318.9049 -1318.9049 6.2471546 5.2378282 4.5137085 8.9899272 -1318.9049 0 1445100 -1318.9049 -1318.9049 4.5244441 4.5846668 3.7603119 5.2283536 -1318.9049 0 1445200 -1318.9049 -1318.9049 -0.9830764 -0.40298932 -0.8023316 -1.7439083 -1318.9049 0 1445300 -1318.9049 -1318.9049 0.92815528 1.1014548 0.32201033 1.3610007 -1318.9049 0 1445400 -1318.9049 -1318.9049 -0.020460905 -0.025287406 -0.16853523 0.13243992 -1318.9049 0 1445453 -1318.9049 -1318.9049 0.010907684 0.18658338 0.10992662 -0.26378694 -1318.9049 0 Loop time of 1.31288 on 1 procs for 587 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 = -1318.85322213 -1318.9049446 -1318.9049446 Force two-norm initial, final = 10.9543 0.0004629 Force max component initial, final = 10.3573 0.00026744 Final line search alpha, max atom move = 1 0.00026744 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92432 | 0.92432 | 0.92432 | 0.0 | 70.40 Neigh | 0.22379 | 0.22379 | 0.22379 | 0.0 | 17.05 Comm | 0.05087 | 0.05087 | 0.05087 | 0.0 | 3.87 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.07 Other | | 0.1127 | | | 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: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 175 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 : 1445453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445453 -1318.3217 -1318.3217 2935.1531 -1169.9449 1114.9923 8860.4119 -1318.3217 0 1445500 -1318.3596 -1318.3596 810.31886 1001.3546 961.71122 467.89076 -1318.3596 0 1445600 -1318.3613 -1318.3613 -27.127348 -48.024611 -23.597377 -9.7600563 -1318.3613 0 1445700 -1318.3614 -1318.3614 -14.005942 -11.752423 -23.312332 -6.9530712 -1318.3614 0 1445800 -1318.3614 -1318.3614 -6.9310646 1.5197288 -14.811343 -7.5015793 -1318.3614 0 1445900 -1318.3614 -1318.3614 5.4713082 4.4442573 2.4791209 9.4905464 -1318.3614 0 1446000 -1318.3614 -1318.3614 -0.86230939 -1.6399799 1.5163746 -2.4633229 -1318.3614 0 1446100 -1318.3614 -1318.3614 0.10193108 0.55822494 0.038715064 -0.29114677 -1318.3614 0 1446200 -1318.3614 -1318.3614 0.022864446 -0.031443275 0.024457862 0.075578753 -1318.3614 0 1446300 -1318.3614 -1318.3614 -0.00045824674 -0.00054523179 -0.00026669841 -0.00056281002 -1318.3614 0 1446400 -1318.3614 -1318.3614 1.3059768e-05 6.5147153e-06 1.4685063e-05 1.7979525e-05 -1318.3614 0 1446443 -1318.3614 -1318.3614 -6.8686307e-08 -5.929576e-08 -8.7959255e-08 -5.8803905e-08 -1318.3614 0 Loop time of 2.02333 on 1 procs for 990 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 = -1318.32168577 -1318.36136465 -1318.36136465 Force two-norm initial, final = 9.51248 1.50891e-10 Force max component initial, final = 8.98683 8.92399e-11 Final line search alpha, max atom move = 1 8.92399e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4841 | 1.4841 | 1.4841 | 0.0 | 73.35 Neigh | 0.26039 | 0.26039 | 0.26039 | 0.0 | 12.87 Comm | 0.077385 | 0.077385 | 0.077385 | 0.0 | 3.82 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0014527 | 0.0014527 | 0.0014527 | 0.0 | 0.07 Other | | 0.1997 | | | 9.87 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 201 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 : 1446443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446443 -1317.8866 -1317.8866 2454.9019 -889.05695 909.97059 7343.792 -1317.8866 0 1446500 -1317.9129 -1317.9129 -354.56555 -522.97797 -437.69687 -103.02182 -1317.9129 0 1446600 -1317.914 -1317.914 11.268263 3.3189338 16.62648 13.859374 -1317.914 0 1446700 -1317.914 -1317.914 0.86906668 2.4685128 0.43500545 -0.29631816 -1317.914 0 1446800 -1317.914 -1317.914 -0.44149275 0.16838469 -0.10275719 -1.3901057 -1317.914 0 1446900 -1317.914 -1317.914 0.094836449 0.35476192 0.21906607 -0.28931864 -1317.914 0 1447000 -1317.914 -1317.914 0.081326599 -0.048257676 0.13975371 0.15248376 -1317.914 0 1447100 -1317.914 -1317.914 0.020106614 0.035004265 0.018053428 0.0072621492 -1317.914 0 1447200 -1317.914 -1317.914 -0.0028427006 -0.0026349716 -0.0024525281 -0.003440602 -1317.914 0 1447300 -1317.914 -1317.914 -4.7811974e-07 1.6308829e-06 -9.5841436e-08 -2.9694007e-06 -1317.914 0 1447400 -1317.914 -1317.914 -5.9889326e-08 -2.1997047e-07 8.5239219e-08 -4.4936729e-08 -1317.914 0 1447409 -1317.914 -1317.914 4.6062027e-08 5.5351376e-08 5.7817126e-08 2.5017578e-08 -1317.914 0 Loop time of 2.62311 on 1 procs for 966 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.8866496 -1317.91397909 -1317.91397909 Force two-norm initial, final = 7.86905 1.02606e-10 Force max component initial, final = 7.45102 5.86762e-11 Final line search alpha, max atom move = 1 5.86762e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9072 | 1.9072 | 1.9072 | 0.0 | 72.71 Neigh | 0.28375 | 0.28375 | 0.28375 | 0.0 | 10.82 Comm | 0.082063 | 0.082063 | 0.082063 | 0.0 | 3.13 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.05 Other | | 0.3485 | | | 13.28 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 155 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 : 1447409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447409 -1317.5533 -1317.5533 1856.6788 -739.58502 674.10955 5635.5119 -1317.5533 0 1447500 -1317.5695 -1317.5695 -86.539124 3.1103005 -141.55407 -121.1736 -1317.5695 0 1447600 -1317.5696 -1317.5696 -7.8985781 -34.451571 11.030711 -0.27487503 -1317.5696 0 1447700 -1317.5696 -1317.5696 -0.69697426 -0.73252592 -2.1324677 0.77407086 -1317.5696 0 1447800 -1317.5696 -1317.5696 2.8430077 -2.1341037 5.7280928 4.9350341 -1317.5696 0 1447900 -1317.5696 -1317.5696 0.012685368 0.052675882 -0.0039469764 -0.010672801 -1317.5696 0 1448000 -1317.5696 -1317.5696 0.034455347 0.085848787 0.12380852 -0.10629127 -1317.5696 0 1448100 -1317.5696 -1317.5696 0.010216628 -0.01116598 0.0042598532 0.037556011 -1317.5696 0 1448200 -1317.5696 -1317.5696 1.8713404e-05 -0.00013554799 0.00011371585 7.7972355e-05 -1317.5696 0 1448245 -1317.5696 -1317.5696 -3.7257166e-05 -2.5776439e-05 -2.2894437e-05 -6.3100622e-05 -1317.5696 0 Loop time of 1.67384 on 1 procs for 836 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.55332547 -1317.56959518 -1317.56959518 Force two-norm initial, final = 6.0416 7.40613e-08 Force max component initial, final = 5.71942 6.40395e-08 Final line search alpha, max atom move = 1 6.40395e-08 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2418 | 1.2418 | 1.2418 | 0.0 | 74.19 Neigh | 0.2221 | 0.2221 | 0.2221 | 0.0 | 13.27 Comm | 0.06268 | 0.06268 | 0.06268 | 0.0 | 3.74 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.08 Other | | 0.1458 | | | 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: 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 = 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 : 1448245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448245 -1317.3234 -1317.3234 1277.0904 -556.38405 471.11783 3916.5373 -1317.3234 0 1448300 -1317.331 -1317.331 -27.433555 17.754235 -33.375252 -66.679647 -1317.331 0 1448400 -1317.3312 -1317.3312 -1.9592677 -11.478927 6.9462369 -1.3451129 -1317.3312 0 1448500 -1317.3313 -1317.3313 4.3237072 3.8277144 10.249592 -1.1061848 -1317.3313 0 1448600 -1317.3313 -1317.3313 -6.1311542 -9.7571057 3.30937 -11.945727 -1317.3313 0 1448700 -1317.3313 -1317.3313 0.47005238 0.44252538 0.69199438 0.27563739 -1317.3313 0 1448800 -1317.3313 -1317.3313 -0.055459423 0.037256552 -0.23096748 0.027332656 -1317.3313 0 1448900 -1317.3313 -1317.3313 -0.0011292023 -0.00012425263 -0.0019463419 -0.0013170122 -1317.3313 0 1448978 -1317.3313 -1317.3313 3.0845551e-05 4.1987288e-05 -5.9227521e-05 0.00010977689 -1317.3313 0 Loop time of 1.38143 on 1 procs for 733 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.32338862 -1317.33125549 -1317.33125549 Force two-norm initial, final = 4.20142 6.37294e-07 Force max component initial, final = 3.97572 1.62822e-07 Final line search alpha, max atom move = 1 1.62822e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0097 | 1.0097 | 1.0097 | 0.0 | 73.09 Neigh | 0.17765 | 0.17765 | 0.17765 | 0.0 | 12.86 Comm | 0.051749 | 0.051749 | 0.051749 | 0.0 | 3.75 Output | 0.0042584 | 0.0042584 | 0.0042584 | 0.0 | 0.31 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.07 Other | | 0.1371 | | | 9.93 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: 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 = 133 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 : 1448978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448978 -1317.1973 -1317.1973 784.79407 -205.73788 289.4433 2270.6768 -1317.1973 0 1449000 -1317.1995 -1317.1995 -99.486377 -206.4555 -129.21843 37.214794 -1317.1995 0 1449100 -1317.1998 -1317.1998 -12.484334 11.099023 -37.62079 -10.931234 -1317.1998 0 1449200 -1317.1998 -1317.1998 -0.56078943 -0.52979131 -0.80622397 -0.34635301 -1317.1998 0 1449300 -1317.1998 -1317.1998 -0.59197087 -2.0595221 2.7324183 -2.4488088 -1317.1998 0 1449400 -1317.1998 -1317.1998 -0.0016781017 0.025285397 -0.022327412 -0.0079922905 -1317.1998 0 1449461 -1317.1998 -1317.1998 -0.0013468284 0.0054602812 -0.0059044365 -0.0035963297 -1317.1998 0 Loop time of 1.05494 on 1 procs for 483 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.19730062 -1317.1998078 -1317.1998078 Force two-norm initial, final = 2.41656 9.47546e-06 Force max component initial, final = 2.30535 5.99511e-06 Final line search alpha, max atom move = 1 5.99511e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74141 | 0.74141 | 0.74141 | 0.0 | 70.28 Neigh | 0.18619 | 0.18619 | 0.18619 | 0.0 | 17.65 Comm | 0.04301 | 0.04301 | 0.04301 | 0.0 | 4.08 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.06 Other | | 0.08357 | | | 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: 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 = 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 : 1449461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449461 -1317.1746 -1317.1746 92.993278 -98.466855 12.229369 365.21732 -1317.1746 0 1449500 -1317.1747 -1317.1747 8.5004405 -5.6427471 2.5751137 28.568955 -1317.1747 0 1449600 -1317.1747 -1317.1747 -2.4424067 -3.3384432 0.57043448 -4.5592114 -1317.1747 0 1449700 -1317.1747 -1317.1747 1.2948484 1.6198503 -0.031306474 2.2960015 -1317.1747 0 1449800 -1317.1747 -1317.1747 0.069359786 0.03035107 -0.08769221 0.2654205 -1317.1747 0 1449900 -1317.1747 -1317.1747 0.0074048592 0.044456055 0.0037477415 -0.025989218 -1317.1747 0 1450000 -1317.1747 -1317.1747 1.3520579e-05 7.5624444e-06 4.8976953e-05 -1.5977661e-05 -1317.1747 0 1450084 -1317.1747 -1317.1747 6.8515359e-07 1.0423602e-06 2.2215852e-07 7.9094206e-07 -1317.1747 0 Loop time of 1.03965 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 = -1317.17460402 -1317.17468847 -1317.17468847 Force two-norm initial, final = 0.402352 1.82881e-09 Force max component initial, final = 0.370829 1.05839e-09 Final line search alpha, max atom move = 1 1.05839e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79364 | 0.79364 | 0.79364 | 0.0 | 76.34 Neigh | 0.10635 | 0.10635 | 0.10635 | 0.0 | 10.23 Comm | 0.040022 | 0.040022 | 0.040022 | 0.0 | 3.85 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.07 Other | | 0.09873 | | | 9.50 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: 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 = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450084 -1317.2551 -1317.2551 -437.04451 157.09054 -156.5421 -1311.682 -1317.2551 0 1450100 -1317.2558 -1317.2558 -13.713589 157.31347 -148.77488 -49.679352 -1317.2558 0 1450200 -1317.256 -1317.256 2.6605357 8.3702842 -8.9008953 8.5122182 -1317.256 0 1450300 -1317.256 -1317.256 1.6944018 1.8986536 1.0837262 2.1008256 -1317.256 0 1450400 -1317.256 -1317.256 0.77269277 1.1273146 0.48089876 0.70986499 -1317.256 0 1450500 -1317.256 -1317.256 0.23702256 1.1075772 0.011489526 -0.40799902 -1317.256 0 1450600 -1317.256 -1317.256 0.0014321286 0.0022362249 0.0031257343 -0.0010655732 -1317.256 0 1450649 -1317.256 -1317.256 -0.00040391366 -0.0015313047 -5.7292218e-05 0.00037685599 -1317.256 0 Loop time of 0.934545 on 1 procs for 565 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.25506504 -1317.25595603 -1317.25595603 Force two-norm initial, final = 1.40014 1.9135e-06 Force max component initial, final = 1.33185 1.55476e-06 Final line search alpha, max atom move = 1 1.55476e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70719 | 0.70719 | 0.70719 | 0.0 | 75.67 Neigh | 0.10247 | 0.10247 | 0.10247 | 0.0 | 10.96 Comm | 0.037114 | 0.037114 | 0.037114 | 0.0 | 3.97 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.08 Other | | 0.08691 | | | 9.30 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: 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 = 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 : 1450649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450649 -1317.439 -1317.439 -961.81138 448.98613 -347.47609 -2986.9442 -1317.439 0 1450700 -1317.4434 -1317.4434 0.070292657 85.593837 -117.61114 32.228184 -1317.4434 0 1450800 -1317.4437 -1317.4437 7.2912221 21.378366 -6.9809918 7.4762919 -1317.4437 0 1450900 -1317.4437 -1317.4437 -5.2816481 -3.7856104 -5.9843468 -6.074987 -1317.4437 0 1451000 -1317.4437 -1317.4437 0.45925919 -0.021235519 0.98642555 0.41258754 -1317.4437 0 1451100 -1317.4437 -1317.4437 0.010300034 -0.029417751 -0.13491772 0.19523557 -1317.4437 0 1451200 -1317.4437 -1317.4437 -0.00031267396 -0.00033788039 -0.00031441865 -0.00028572284 -1317.4437 0 1451300 -1317.4437 -1317.4437 -2.3220495e-06 6.310195e-06 5.5172927e-06 -1.8793636e-05 -1317.4437 0 1451400 -1317.4437 -1317.4437 -5.1663747e-08 -6.2382683e-08 -6.2352503e-08 -3.0256057e-08 -1317.4437 0 1451401 -1317.4437 -1317.4437 5.7785773e-08 2.1198357e-08 7.2570307e-08 7.9588655e-08 -1317.4437 0 Loop time of 1.22941 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.43900711 -1317.4437134 -1317.4437134 Force two-norm initial, final = 3.20002 1.44711e-10 Force max component initial, final = 3.03271 8.08087e-11 Final line search alpha, max atom move = 1 8.08087e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93784 | 0.93784 | 0.93784 | 0.0 | 76.28 Neigh | 0.13007 | 0.13007 | 0.13007 | 0.0 | 10.58 Comm | 0.046688 | 0.046688 | 0.046688 | 0.0 | 3.80 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.07 Other | | 0.1137 | | | 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: 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 = 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 : 1451401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451401 -1317.7263 -1317.7263 -1466.9488 575.59618 -520.0227 -4456.4199 -1317.7263 0 1451500 -1317.7374 -1317.7374 0.84795966 18.762501 -10.212536 -6.0060868 -1317.7374 0 1451600 -1317.7375 -1317.7375 -7.8065574 -1.2317331 -4.1030442 -18.084895 -1317.7375 0 1451700 -1317.7375 -1317.7375 1.3592059 1.1723743 2.715368 0.1898753 -1317.7375 0 1451800 -1317.7375 -1317.7375 1.3720554 -2.2762964 3.9287775 2.463685 -1317.7375 0 1451900 -1317.7375 -1317.7375 -0.273992 0.033869543 -0.059406339 -0.7964392 -1317.7375 0 1452000 -1317.7375 -1317.7375 0.0011262301 0.0059877589 -0.079442265 0.076833196 -1317.7375 0 1452100 -1317.7375 -1317.7375 0.12065045 0.097278535 0.054297231 0.21037559 -1317.7375 0 1452200 -1317.7375 -1317.7375 -2.5165715e-06 1.764371e-05 -4.1055767e-05 1.5862343e-05 -1317.7375 0 1452300 -1317.7375 -1317.7375 -1.475481e-06 -1.2062307e-05 -7.5493468e-07 8.390799e-06 -1317.7375 0 1452388 -1317.7375 -1317.7375 -3.1591753e-07 -4.2596738e-07 1.1802959e-07 -6.398148e-07 -1317.7375 0 Loop time of 1.71874 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.72631259 -1317.73752918 -1317.73752918 Force two-norm initial, final = 4.77302 7.90587e-10 Force max component initial, final = 4.52415 6.49543e-10 Final line search alpha, max atom move = 1 6.49543e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2891 | 1.2891 | 1.2891 | 0.0 | 75.00 Neigh | 0.19965 | 0.19965 | 0.19965 | 0.0 | 11.62 Comm | 0.066262 | 0.066262 | 0.066262 | 0.0 | 3.86 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.07 Other | | 0.1623 | | | 9.44 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: 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 = 170 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452388 -1318.1158 -1318.1158 -1965.6421 727.42451 -705.37915 -5918.9716 -1318.1158 0 1452400 -1318.1323 -1318.1323 245.50909 3.3491704 440.61841 292.55969 -1318.1323 0 1452500 -1318.1359 -1318.1359 47.338479 47.410349 27.190916 67.414172 -1318.1359 0 1452600 -1318.1361 -1318.1361 1.4207602 2.82162 1.4797509 -0.039090204 -1318.1361 0 1452700 -1318.1361 -1318.1361 3.1022423 4.765775 -5.3922385 9.9331905 -1318.1361 0 1452800 -1318.1361 -1318.1361 -2.0991437 -2.1469239 -0.6413902 -3.5091169 -1318.1361 0 1452889 -1318.1361 -1318.1361 -0.00047567762 -0.0019014262 -1.261693e-05 0.00048701031 -1318.1361 0 Loop time of 0.874561 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 = -1318.11578687 -1318.13606337 -1318.13606337 Force two-norm initial, final = 6.33842 2.75969e-06 Force max component initial, final = 6.00779 1.9294e-06 Final line search alpha, max atom move = 1 1.9294e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62263 | 0.62263 | 0.62263 | 0.0 | 71.19 Neigh | 0.14137 | 0.14137 | 0.14137 | 0.0 | 16.16 Comm | 0.034316 | 0.034316 | 0.034316 | 0.0 | 3.92 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.07 Other | | 0.07552 | | | 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: 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 = 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 : 1452889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452889 -1318.6044 -1318.6044 -2380.7262 907.32106 -852.72792 -7196.7716 -1318.6044 0 1452900 -1318.6293 -1318.6293 -24.969454 121.72086 -45.444412 -151.18481 -1318.6293 0 1453000 -1318.6351 -1318.6351 53.889168 169.42944 4.739593 -12.501526 -1318.6351 0 1453100 -1318.6352 -1318.6352 -9.2173356 -31.120023 -2.2641847 5.7322008 -1318.6352 0 1453200 -1318.6352 -1318.6352 0.27091576 0.56831444 -1.1839621 1.428395 -1318.6352 0 1453300 -1318.6352 -1318.6352 -0.98477325 -0.93994508 -0.70053287 -1.3138418 -1318.6352 0 1453400 -1318.6352 -1318.6352 0.09371101 0.10821589 0.038060325 0.13485682 -1318.6352 0 1453500 -1318.6352 -1318.6352 0.00094580307 0.0021770667 0.0021150056 -0.0014546631 -1318.6352 0 1453600 -1318.6352 -1318.6352 5.7472781e-05 9.9463525e-05 5.226025e-05 2.0694567e-05 -1318.6352 0 1453627 -1318.6352 -1318.6352 1.3910134e-06 -9.5033011e-07 2.3745572e-06 2.748813e-06 -1318.6352 0 Loop time of 1.28478 on 1 procs for 738 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.60435805 -1318.63515522 -1318.63515522 Force two-norm initial, final = 7.71378 7.03716e-08 Force max component initial, final = 7.30292 1.82064e-08 Final line search alpha, max atom move = 1 1.82064e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92628 | 0.92628 | 0.92628 | 0.0 | 72.10 Neigh | 0.1931 | 0.1931 | 0.1931 | 0.0 | 15.03 Comm | 0.050748 | 0.050748 | 0.050748 | 0.0 | 3.95 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.07 Other | | 0.1135 | | | 8.84 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: 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 = 178 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 : 1453627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453627 -1319.1812 -1319.1812 -2742.9076 1088.3858 -1011.0052 -8306.1033 -1319.1812 0 1453700 -1319.2217 -1319.2217 -256.59882 -325.2549 -501.13062 56.589061 -1319.2217 0 1453800 -1319.2229 -1319.2229 -76.977627 -94.45161 -87.598166 -48.883105 -1319.2229 0 1453900 -1319.2229 -1319.2229 12.998321 14.854452 -1.6508736 25.791384 -1319.2229 0 1454000 -1319.2229 -1319.2229 -6.3090758 -12.283247 -5.6998489 -0.94413136 -1319.2229 0 1454100 -1319.2229 -1319.2229 -2.5680572 -2.8473831 -1.1522816 -3.7045067 -1319.2229 0 1454200 -1319.2229 -1319.2229 -3.0184731 -3.0347388 -6.0761102 0.055429658 -1319.2229 0 1454300 -1319.2229 -1319.2229 0.2833319 -0.77538237 0.79645075 0.82892731 -1319.2229 0 1454361 -1319.2229 -1319.2229 0.088807911 0.13053785 0.076118479 0.059767401 -1319.2229 0 Loop time of 1.31274 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 = -1319.18121524 -1319.22289251 -1319.22289251 Force two-norm initial, final = 8.91112 0.000225854 Force max component initial, final = 8.42604 0.000132366 Final line search alpha, max atom move = 1 0.000132366 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92127 | 0.92127 | 0.92127 | 0.0 | 70.18 Neigh | 0.22376 | 0.22376 | 0.22376 | 0.0 | 17.05 Comm | 0.053073 | 0.053073 | 0.053073 | 0.0 | 4.04 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.06 Other | | 0.1136 | | | 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: 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 = 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 : 1454361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454361 -1319.8241 -1319.8241 -3064.2615 1140.6925 -1211.2316 -9122.2455 -1319.8241 0 1454400 -1319.8711 -1319.8711 17.607892 -19.841764 163.09035 -90.424904 -1319.8711 0 1454500 -1319.8744 -1319.8744 -226.10362 -240.95507 -407.06652 -30.289278 -1319.8744 0 1454600 -1319.8746 -1319.8746 -29.131661 -36.708119 -80.636651 29.949787 -1319.8746 0 1454700 -1319.8746 -1319.8746 1.6094437 0.79744025 2.8635466 1.1673442 -1319.8746 0 1454800 -1319.8746 -1319.8746 0.037660566 0.62385423 -0.28583579 -0.22503674 -1319.8746 0 1454900 -1319.8746 -1319.8746 0.0018881311 0.0052188598 0.0012543815 -0.00080884804 -1319.8746 0 1455000 -1319.8746 -1319.8746 -1.0832492e-05 -3.695447e-05 -7.1492603e-05 7.5949598e-05 -1319.8746 0 1455100 -1319.8746 -1319.8746 -1.8526567e-06 -1.85618e-06 -1.8535896e-06 -1.8482005e-06 -1319.8746 0 1455200 -1319.8746 -1319.8746 1.4851166e-07 1.75538e-07 1.4435144e-07 1.2564555e-07 -1319.8746 0 1455258 -1319.8746 -1319.8746 5.6173289e-09 -1.7540918e-09 -2.5958013e-09 2.120188e-08 -1319.8746 0 Loop time of 1.59159 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.82407849 -1319.87456204 -1319.87456204 Force two-norm initial, final = 9.78719 2.63211e-11 Force max component initial, final = 9.25075 2.15016e-11 Final line search alpha, max atom move = 1 2.15016e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1582 | 1.1582 | 1.1582 | 0.0 | 72.77 Neigh | 0.22429 | 0.22429 | 0.22429 | 0.0 | 14.09 Comm | 0.062452 | 0.062452 | 0.062452 | 0.0 | 3.92 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.07 Other | | 0.1453 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 202 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 : 1455258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455258 -1320.4916 -1320.4916 -3064.2021 1224.7762 -1319.6472 -9097.7352 -1320.4916 0 1455300 -1320.5405 -1320.5405 111.76347 48.564548 57.028338 229.69753 -1320.5405 0 1455400 -1320.5434 -1320.5434 -10.560778 -6.4949781 -11.810185 -13.377171 -1320.5434 0 1455500 -1320.5434 -1320.5434 11.447129 18.785151 -1.795059 17.351295 -1320.5434 0 1455600 -1320.5434 -1320.5434 -13.398194 -18.34377 -22.17683 0.32601881 -1320.5434 0 1455700 -1320.5434 -1320.5434 -0.016731669 -0.11186412 -0.26101276 0.32268187 -1320.5434 0 1455800 -1320.5434 -1320.5434 -0.33839874 -0.21937998 -0.3097469 -0.48606932 -1320.5434 0 1455900 -1320.5434 -1320.5434 -0.017578635 -0.012369377 -0.03392254 -0.0064439883 -1320.5434 0 1456000 -1320.5434 -1320.5434 -2.8402987e-05 0.00027023769 0.00023521365 -0.0005906603 -1320.5434 0 1456043 -1320.5434 -1320.5434 5.5762088e-06 4.9503798e-06 6.3135731e-06 5.4646737e-06 -1320.5434 0 Loop time of 1.4365 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.49161236 -1320.54343614 -1320.54343614 Force two-norm initial, final = 9.79923 2.11279e-08 Force max component initial, final = 9.22237 6.39819e-09 Final line search alpha, max atom move = 1 6.39819e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0207 | 1.0207 | 1.0207 | 0.0 | 71.05 Neigh | 0.22861 | 0.22861 | 0.22861 | 0.0 | 15.91 Comm | 0.056962 | 0.056962 | 0.056962 | 0.0 | 3.97 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.07 Other | | 0.1291 | | | 8.99 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: 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 = 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 : 1456043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456043 -1321.1088 -1321.1088 -2774.3709 1233.6553 -1346.7518 -8210.0162 -1321.1088 0 1456100 -1321.1501 -1321.1501 214.98043 18.846489 416.94794 209.14685 -1321.1501 0 1456200 -1321.1516 -1321.1516 0.5510828 3.5662074 1.7363004 -3.6492594 -1321.1516 0 1456300 -1321.1516 -1321.1516 -1.2182731 -5.394204 3.8264214 -2.0870366 -1321.1516 0 1456400 -1321.1516 -1321.1516 -0.76730699 -0.41576001 -0.66238167 -1.2237793 -1321.1516 0 1456500 -1321.1516 -1321.1516 -0.23732869 0.21096204 0.058146274 -0.98109438 -1321.1516 0 1456600 -1321.1516 -1321.1516 -0.48109555 -0.5602518 -0.3808204 -0.50221445 -1321.1516 0 1456700 -1321.1516 -1321.1516 0.25967844 0.3005452 -0.32568929 0.80417942 -1321.1516 0 1456800 -1321.1516 -1321.1516 0.20811014 0.11940155 0.22514156 0.27978731 -1321.1516 0 1456816 -1321.1516 -1321.1516 0.023243734 -0.053244795 0.020531475 0.10244452 -1321.1516 0 Loop time of 1.36596 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 = -1321.10877592 -1321.15158043 -1321.15158043 Force two-norm initial, final = 8.88809 0.000120506 Force max component initial, final = 8.3194 0.000103817 Final line search alpha, max atom move = 1 0.000103817 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99544 | 0.99544 | 0.99544 | 0.0 | 72.87 Neigh | 0.19203 | 0.19203 | 0.19203 | 0.0 | 14.06 Comm | 0.053777 | 0.053777 | 0.053777 | 0.0 | 3.94 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.07 Other | | 0.1236 | | | 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: 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 = 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 : 1456816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456816 -1321.5701 -1321.5701 -2058.0732 1137.5448 -1291.6181 -6020.1464 -1321.5701 0 1456900 -1321.5926 -1321.5926 -21.572092 -21.327892 -230.36605 186.97767 -1321.5926 0 1457000 -1321.5929 -1321.5929 11.280242 62.965772 -1.5711693 -27.553879 -1321.5929 0 1457100 -1321.5929 -1321.5929 -8.2572995 -11.126613 -21.374911 7.7296249 -1321.5929 0 1457200 -1321.5929 -1321.5929 -3.4184674 -9.8261415 -10.860213 10.430952 -1321.5929 0 1457300 -1321.5929 -1321.5929 -0.24296658 -0.26528048 -0.35837568 -0.1052436 -1321.5929 0 1457400 -1321.5929 -1321.5929 -0.24757309 0.28295384 -0.41007912 -0.61559399 -1321.5929 0 1457445 -1321.5929 -1321.5929 0.01053118 -0.02473819 0.03561696 0.020714771 -1321.5929 0 Loop time of 1.11516 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 = -1321.5700524 -1321.59287565 -1321.59287565 Force two-norm initial, final = 6.61104 0.000113489 Force max component initial, final = 6.09835 3.60748e-05 Final line search alpha, max atom move = 1 3.60748e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76272 | 0.76272 | 0.76272 | 0.0 | 68.40 Neigh | 0.21564 | 0.21564 | 0.21564 | 0.0 | 19.34 Comm | 0.044545 | 0.044545 | 0.044545 | 0.0 | 3.99 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.07 Other | | 0.09135 | | | 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: 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 = 208 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 : 1457445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457445 -1321.7519 -1321.7519 -741.71871 1050.9811 -1017.7647 -2258.3725 -1321.7519 0 1457500 -1321.755 -1321.755 -56.987089 54.820132 -48.860174 -176.92122 -1321.755 0 1457600 -1321.7552 -1321.7552 -0.42315329 1.1998754 -9.1897331 6.7203979 -1321.7552 0 1457700 -1321.7552 -1321.7552 -0.4852681 -1.3252512 -4.9294765 4.7989235 -1321.7552 0 1457800 -1321.7552 -1321.7552 0.057568889 0.072684543 -0.0020996895 0.10212181 -1321.7552 0 1457900 -1321.7552 -1321.7552 0.012153862 0.0049188482 0.022862352 0.0086803875 -1321.7552 0 1458000 -1321.7552 -1321.7552 9.4322709e-07 1.2002939e-05 -9.2786463e-06 1.0538898e-07 -1321.7552 0 1458097 -1321.7552 -1321.7552 -6.276191e-09 2.0699243e-07 -5.7348955e-08 -1.6847205e-07 -1321.7552 0 Loop time of 1.11277 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 = -1321.75187833 -1321.75518867 -1321.75518867 Force two-norm initial, final = 2.81834 8.9168e-10 Force max component initial, final = 2.28718 2.58831e-10 Final line search alpha, max atom move = 1 2.58831e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80039 | 0.80039 | 0.80039 | 0.0 | 71.93 Neigh | 0.17142 | 0.17142 | 0.17142 | 0.0 | 15.40 Comm | 0.043882 | 0.043882 | 0.043882 | 0.0 | 3.94 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.07 Other | | 0.09619 | | | 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: 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 : 1458097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458097 -1321.5717 -1321.5717 905.305 768.98443 -571.69824 2518.6288 -1321.5717 0 1458100 -1321.5721 -1321.5721 953.95838 171.97487 463.04857 2226.8517 -1321.5721 0 1458200 -1321.5753 -1321.5753 19.666453 30.766097 10.394626 17.838635 -1321.5753 0 1458300 -1321.5753 -1321.5753 -3.157729 -7.4435383 0.091324651 -2.1209733 -1321.5753 0 1458400 -1321.5753 -1321.5753 0.19247707 0.33782411 0.27700865 -0.037401547 -1321.5753 0 1458500 -1321.5753 -1321.5753 0.15878429 0.18704349 0.13346524 0.15584415 -1321.5753 0 1458582 -1321.5753 -1321.5753 -0.0031528701 -0.0050091244 -0.0022475919 -0.0022018939 -1321.5753 0 Loop time of 0.785405 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.57165558 -1321.5753443 -1321.5753443 Force two-norm initial, final = 2.84018 6.80358e-06 Force max component initial, final = 2.55056 5.07299e-06 Final line search alpha, max atom move = 1 5.07299e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59301 | 0.59301 | 0.59301 | 0.0 | 75.50 Neigh | 0.090952 | 0.090952 | 0.090952 | 0.0 | 11.58 Comm | 0.030012 | 0.030012 | 0.030012 | 0.0 | 3.82 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.07 Other | | 0.07077 | | | 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: 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 = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458582 -1321.0485 -1321.0485 2562.7198 409.71291 -107.92831 7386.3748 -1321.0485 0 1458600 -1321.0751 -1321.0751 -347.41258 -176.66618 -501.75699 -363.81456 -1321.0751 0 1458700 -1321.0783 -1321.0783 14.337257 3.951239 18.57088 20.489652 -1321.0783 0 1458800 -1321.0785 -1321.0785 4.6527302 -13.181485 14.162138 12.977538 -1321.0785 0 1458900 -1321.0785 -1321.0785 1.5520605 -1.3028108 5.3447503 0.61424181 -1321.0785 0 1459000 -1321.0785 -1321.0785 -1.8832519 -2.4449846 -2.8442051 -0.36056593 -1321.0785 0 1459100 -1321.0785 -1321.0785 -0.20760799 -0.73015734 -0.83007363 0.93740701 -1321.0785 0 1459200 -1321.0785 -1321.0785 -0.11520334 -0.3335641 0.10809975 -0.12014568 -1321.0785 0 1459272 -1321.0785 -1321.0785 -0.019303413 -0.12803166 0.051874952 0.018246464 -1321.0785 0 Loop time of 1.29267 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.04849172 -1321.07845964 -1321.07845964 Force two-norm initial, final = 7.83935 0.000184018 Force max component initial, final = 7.4807 0.000129709 Final line search alpha, max atom move = 1 0.000129709 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92428 | 0.92428 | 0.92428 | 0.0 | 71.50 Neigh | 0.19966 | 0.19966 | 0.19966 | 0.0 | 15.45 Comm | 0.050369 | 0.050369 | 0.050369 | 0.0 | 3.90 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.07 Other | | 0.1173 | | | 9.07 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: 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 = 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 : 1459272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459272 -1320.2997 -1320.2997 3820.1944 -27.456979 307.14355 11180.897 -1320.2997 0 1459300 -1320.3603 -1320.3603 164.41876 226.91837 1174.8987 -908.56076 -1320.3603 0 1459400 -1320.3643 -1320.3643 -12.328086 72.670562 -73.936587 -35.718232 -1320.3643 0 1459500 -1320.3644 -1320.3644 -6.5338969 -3.3907973 5.5116636 -21.722557 -1320.3644 0 1459600 -1320.3644 -1320.3644 -10.813578 -13.897334 -15.651703 -2.8916963 -1320.3644 0 1459700 -1320.3644 -1320.3644 1.7539507 -2.4354066 3.4167685 4.2804904 -1320.3644 0 1459800 -1320.3644 -1320.3644 0.52648494 0.11211114 1.0230006 0.44434308 -1320.3644 0 1459900 -1320.3644 -1320.3644 0.66890136 0.70790602 0.61626857 0.68252949 -1320.3644 0 1460000 -1320.3644 -1320.3644 0.073308242 0.05504841 0.19221118 -0.027334869 -1320.3644 0 1460019 -1320.3644 -1320.3644 -0.10688428 -0.14660464 -0.14091812 -0.033130097 -1320.3644 0 Loop time of 1.37726 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 = -1320.29965552 -1320.36440853 -1320.36440853 Force two-norm initial, final = 11.8428 0.000213861 Force max component initial, final = 11.3266 0.00014859 Final line search alpha, max atom move = 1 0.00014859 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95829 | 0.95829 | 0.95829 | 0.0 | 69.58 Neigh | 0.24208 | 0.24208 | 0.24208 | 0.0 | 17.58 Comm | 0.055431 | 0.055431 | 0.055431 | 0.0 | 4.02 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.07 Other | | 0.1204 | | | 8.74 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: 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 = 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 : 1460019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460019 -1319.4637 -1319.4637 4408.7741 -438.10666 529.83227 13134.597 -1319.4637 0 1460100 -1319.5487 -1319.5487 -3.5953613 3.7078706 7.7713183 -22.265273 -1319.5487 0 1460200 -1319.5505 -1319.5505 -52.598813 -125.61539 -14.833746 -17.347306 -1319.5505 0 1460300 -1319.5505 -1319.5505 1.6617656 3.8894083 2.5146686 -1.4187799 -1319.5505 0 1460400 -1319.5505 -1319.5505 0.52960448 9.8459999 -6.4525659 -1.8046206 -1319.5505 0 1460500 -1319.5505 -1319.5505 -0.31171585 1.741679 -1.5397801 -1.1370465 -1319.5505 0 1460600 -1319.5505 -1319.5505 1.2702888 1.0964315 2.1805007 0.5339342 -1319.5505 0 1460638 -1319.5505 -1319.5505 0.027990602 -0.2018968 0.15312953 0.13273907 -1319.5505 0 Loop time of 1.10932 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.46367091 -1319.55048135 -1319.55048135 Force two-norm initial, final = 13.9237 0.000343679 Force max component initial, final = 13.311 0.000204728 Final line search alpha, max atom move = 1 0.000204728 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77111 | 0.77111 | 0.77111 | 0.0 | 69.51 Neigh | 0.19806 | 0.19806 | 0.19806 | 0.0 | 17.85 Comm | 0.044451 | 0.044451 | 0.044451 | 0.0 | 4.01 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.07 Other | | 0.09482 | | | 8.55 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 = 179 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 : 1460638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460638 -1318.638 -1318.638 4534.5362 -667.40666 634.43416 13636.581 -1318.638 0 1460700 -1318.7266 -1318.7266 230.05522 30.628503 246.71625 412.8209 -1318.7266 0 1460800 -1318.7292 -1318.7292 -41.000198 -10.311987 -49.022795 -63.665811 -1318.7292 0 1460900 -1318.7292 -1318.7292 -6.5141341 -10.085134 -3.4411356 -6.0161328 -1318.7292 0 1461000 -1318.7292 -1318.7292 -2.6314237 -4.312113 -8.1546605 4.5725025 -1318.7292 0 1461100 -1318.7292 -1318.7292 1.140679 6.3239061 4.9736877 -7.8755568 -1318.7292 0 1461200 -1318.7292 -1318.7292 -0.10670676 0.45000348 -0.42274805 -0.3473757 -1318.7292 0 1461300 -1318.7292 -1318.7292 -0.18262573 -0.31535396 -0.26046876 0.027945533 -1318.7292 0 1461397 -1318.7292 -1318.7292 -0.0084961859 0.02159125 -0.061138305 0.014058497 -1318.7292 0 Loop time of 1.31187 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.63799459 -1318.72918909 -1318.72918909 Force two-norm initial, final = 14.4577 8.32165e-05 Force max component initial, final = 13.826 6.20135e-05 Final line search alpha, max atom move = 1 6.20135e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94325 | 0.94325 | 0.94325 | 0.0 | 71.90 Neigh | 0.19966 | 0.19966 | 0.19966 | 0.0 | 15.22 Comm | 0.052023 | 0.052023 | 0.052023 | 0.0 | 3.97 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.07 Other | | 0.1158 | | | 8.83 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: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 195 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 : 1461397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461397 -1317.878 -1317.878 4247.7346 -890.74477 632.75795 13001.191 -1317.878 0 1461400 -1317.8902 -1317.8902 5138.5872 2113.4941 907.98961 12394.278 -1317.8902 0 1461500 -1317.9592 -1317.9592 523.48759 327.41947 794.25215 448.79115 -1317.9592 0 1461600 -1317.9602 -1317.9602 13.634914 11.383913 -14.561565 44.082395 -1317.9602 0 1461700 -1317.9602 -1317.9602 -4.3143552 -1.9477481 -5.6960978 -5.2992199 -1317.9602 0 1461800 -1317.9602 -1317.9602 0.18030784 0.05083562 0.20002565 0.29006225 -1317.9602 0 1461900 -1317.9602 -1317.9602 0.041071388 0.25429349 0.038374909 -0.16945424 -1317.9602 0 1462000 -1317.9602 -1317.9602 0.013212925 -0.0045628932 -0.032927209 0.077128878 -1317.9602 0 1462100 -1317.9602 -1317.9602 0.036060819 0.031187365 0.063100432 0.013894659 -1317.9602 0 1462200 -1317.9602 -1317.9602 0.00021541654 -0.00028587697 0.0036278173 -0.0026956907 -1317.9602 0 1462300 -1317.9602 -1317.9602 1.1534159e-05 -7.8786001e-05 -2.6728027e-05 0.0001401165 -1317.9602 0 1462400 -1317.9602 -1317.9602 -5.5618119e-07 5.9744645e-06 -1.630752e-05 8.6645123e-06 -1317.9602 0 1462445 -1317.9602 -1317.9602 5.2305911e-06 6.1640141e-06 3.597691e-06 5.9300683e-06 -1317.9602 0 Loop time of 1.80378 on 1 procs for 1048 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.87795784 -1317.96023854 -1317.96023854 Force two-norm initial, final = 13.7931 9.65732e-09 Force max component initial, final = 13.1881 6.25622e-09 Final line search alpha, max atom move = 1 6.25622e-09 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3304 | 1.3304 | 1.3304 | 0.0 | 73.75 Neigh | 0.2346 | 0.2346 | 0.2346 | 0.0 | 13.01 Comm | 0.07102 | 0.07102 | 0.07102 | 0.0 | 3.94 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.02 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.07 Other | | 0.1663 | | | 9.22 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: 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 = 213 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 : 1462445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462445 -1317.211 -1317.211 3827.0472 -887.87915 591.79053 11777.23 -1317.211 0 1462500 -1317.2763 -1317.2763 -344.91123 58.712914 -646.61903 -446.82756 -1317.2763 0 1462600 -1317.2777 -1317.2777 12.074627 -7.3130062 -0.32045696 43.857343 -1317.2777 0 1462700 -1317.2777 -1317.2777 20.944507 38.493142 22.444475 1.8959031 -1317.2777 0 1462800 -1317.2778 -1317.2778 -7.4716982 -2.8845034 -16.663477 -2.8671147 -1317.2778 0 1462900 -1317.2778 -1317.2778 -0.4526467 -0.51682692 3.483392 -4.3245052 -1317.2778 0 1463000 -1317.2778 -1317.2778 0.20331364 0.12292657 0.38223844 0.1047759 -1317.2778 0 1463100 -1317.2778 -1317.2778 0.037747701 0.20570422 0.13233763 -0.22479874 -1317.2778 0 1463200 -1317.2778 -1317.2778 -3.8914782e-05 0.0075289427 0.0049020163 -0.012547703 -1317.2778 0 1463300 -1317.2778 -1317.2778 -0.0017844574 -0.017971116 0.0088489284 0.0037688156 -1317.2778 0 1463333 -1317.2778 -1317.2778 -0.00028989176 2.8939288e-05 -0.00060779424 -0.00029082032 -1317.2778 0 Loop time of 1.50327 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.21096378 -1317.27775321 -1317.27775321 Force two-norm initial, final = 12.4909 1.71963e-06 Force max component initial, final = 11.9522 6.17065e-07 Final line search alpha, max atom move = 1 6.17065e-07 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1134 | 1.1134 | 1.1134 | 0.0 | 74.07 Neigh | 0.193 | 0.193 | 0.193 | 0.0 | 12.84 Comm | 0.058479 | 0.058479 | 0.058479 | 0.0 | 3.89 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.07 Other | | 0.1371 | | | 9.12 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: 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 = 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 : 1463333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463333 -1316.6459 -1316.6459 3300.9813 -857.01202 559.41565 10200.54 -1316.6459 0 1463400 -1316.695 -1316.695 -1015.726 -762.02941 -567.27605 -1717.8724 -1316.695 0 1463500 -1316.6959 -1316.6959 8.9734561 22.557707 -12.713318 17.07598 -1316.6959 0 1463600 -1316.6959 -1316.6959 -6.7439072 -12.859339 5.9915947 -13.363977 -1316.6959 0 1463700 -1316.6959 -1316.6959 -0.76945551 -0.74996712 -0.7081853 -0.85021412 -1316.6959 0 1463800 -1316.6959 -1316.6959 -0.12223098 0.06336364 0.23558274 -0.66563931 -1316.6959 0 1463900 -1316.6959 -1316.6959 -0.16776133 -0.16379384 -0.30712343 -0.032366721 -1316.6959 0 1464000 -1316.6959 -1316.6959 -0.08864292 -0.067973721 -0.38086315 0.18290811 -1316.6959 0 1464100 -1316.6959 -1316.6959 -0.011186559 -0.0037080541 -0.011873577 -0.017978046 -1316.6959 0 1464200 -1316.6959 -1316.6959 0.011735302 0.016170813 0.0098392503 0.0091958418 -1316.6959 0 1464300 -1316.6959 -1316.6959 -0.00049404027 -7.7175365e-05 -0.0013130062 -9.1939257e-05 -1316.6959 0 1464400 -1316.6959 -1316.6959 -4.6939079e-06 1.9715758e-05 1.3943232e-05 -4.7740714e-05 -1316.6959 0 1464500 -1316.6959 -1316.6959 -1.2787432e-07 -2.5525434e-07 -3.2321313e-07 1.9484452e-07 -1316.6959 0 1464558 -1316.6959 -1316.6959 1.1537315e-08 1.4662809e-08 1.4935648e-08 5.0134884e-09 -1316.6959 0 Loop time of 1.95203 on 1 procs for 1225 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 = -1316.6459002 -1316.69587906 -1316.69587906 Force two-norm initial, final = 10.8199 4.21725e-11 Force max component initial, final = 10.3567 1.51695e-11 Final line search alpha, max atom move = 1 1.51695e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.497 | 1.497 | 1.497 | 0.0 | 76.69 Neigh | 0.19152 | 0.19152 | 0.19152 | 0.0 | 9.81 Comm | 0.074736 | 0.074736 | 0.074736 | 0.0 | 3.83 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.07 Other | | 0.1871 | | | 9.58 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: 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 = 163 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 : 1464558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464558 -1316.1846 -1316.1846 2666.6697 -771.79645 424.81446 8346.991 -1316.1846 0 1464600 -1316.217 -1316.217 48.773446 -951.94539 -65.445394 1163.7111 -1316.217 0 1464700 -1316.2187 -1316.2187 -39.380519 -5.1999284 -80.566483 -32.375147 -1316.2187 0 1464800 -1316.2187 -1316.2187 1.2431419 -5.7596649 9.1783549 0.31073564 -1316.2187 0 1464900 -1316.2187 -1316.2187 -0.51518876 -1.4469829 0.16611935 -0.26470273 -1316.2187 0 1465000 -1316.2187 -1316.2187 -0.32887163 -0.1681581 -0.55983236 -0.25862445 -1316.2187 0 1465100 -1316.2187 -1316.2187 -0.027940972 0.021491102 0.028113284 -0.1334273 -1316.2187 0 1465164 -1316.2187 -1316.2187 -0.089427331 -0.092152757 -0.026609967 -0.14951927 -1316.2187 0 Loop time of 1.06955 on 1 procs for 606 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 = -1316.18462106 -1316.21873066 -1316.21873066 Force two-norm initial, final = 8.85966 0.00018455 Force max component initial, final = 8.47806 0.000151866 Final line search alpha, max atom move = 1 0.000151866 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75028 | 0.75028 | 0.75028 | 0.0 | 70.15 Neigh | 0.18324 | 0.18324 | 0.18324 | 0.0 | 17.13 Comm | 0.042843 | 0.042843 | 0.042843 | 0.0 | 4.01 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.07 Other | | 0.09234 | | | 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: 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 = 181 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 : 1465164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465164 -1315.8245 -1315.8245 2085.519 -612.71991 334.97295 6534.3039 -1315.8245 0 1465200 -1315.8443 -1315.8443 -340.19905 -702.82684 -57.761819 -260.00849 -1315.8443 0 1465300 -1315.8456 -1315.8456 1.6937005 21.567305 11.845318 -28.331522 -1315.8456 0 1465400 -1315.8457 -1315.8457 1.4574901 1.2110966 2.0615119 1.099862 -1315.8457 0 1465500 -1315.8457 -1315.8457 -1.1881158 -0.9002595 -1.7756837 -0.88840421 -1315.8457 0 1465575 -1315.8457 -1315.8457 0.15623112 0.11919605 -0.058327055 0.40782438 -1315.8457 0 Loop time of 0.756995 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 = -1315.82453972 -1315.84568042 -1315.84568042 Force two-norm initial, final = 6.9346 0.000486333 Force max component initial, final = 6.63907 0.000414363 Final line search alpha, max atom move = 1 0.000414363 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50512 | 0.50512 | 0.50512 | 0.0 | 66.73 Neigh | 0.15862 | 0.15862 | 0.15862 | 0.0 | 20.95 Comm | 0.030747 | 0.030747 | 0.030747 | 0.0 | 4.06 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.06 Other | | 0.06192 | | | 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: 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 = 160 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 : 1465575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465575 -1315.5639 -1315.5639 1464.1058 -539.91626 219.48874 4712.7448 -1315.5639 0 1465600 -1315.574 -1315.574 705.3257 684.24989 129.66191 1302.0653 -1315.574 0 1465700 -1315.575 -1315.575 -5.921564 0.6822041 -19.240021 0.79312472 -1315.575 0 1465800 -1315.5751 -1315.5751 1.2632243 -2.5063564 3.8039344 2.4920948 -1315.5751 0 1465900 -1315.5751 -1315.5751 -1.0441518 -3.7225919 5.2135042 -4.6233676 -1315.5751 0 1466000 -1315.5751 -1315.5751 -0.04584121 -0.0041517504 -0.10341269 -0.029959186 -1315.5751 0 1466100 -1315.5751 -1315.5751 0.011617743 0.01842741 0.012522286 0.0039035344 -1315.5751 0 1466200 -1315.5751 -1315.5751 -0.00095548169 -0.0092935326 0.0066145775 -0.00018748987 -1315.5751 0 1466244 -1315.5751 -1315.5751 0.0001847984 0.0020167736 -0.0013518627 -0.00011051566 -1315.5751 0 Loop time of 1.11367 on 1 procs for 669 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.56390223 -1315.57507949 -1315.57507949 Force two-norm initial, final = 5.01006 2.51758e-06 Force max component initial, final = 4.78956 2.05007e-06 Final line search alpha, max atom move = 1 2.05007e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81726 | 0.81726 | 0.81726 | 0.0 | 73.38 Neigh | 0.15167 | 0.15167 | 0.15167 | 0.0 | 13.62 Comm | 0.04349 | 0.04349 | 0.04349 | 0.0 | 3.91 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.07 Other | | 0.1003 | | | 9.01 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: 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 = 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 : 1466244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466244 -1315.4001 -1315.4001 955.68247 -310.88829 169.63841 3008.2973 -1315.4001 0 1466300 -1315.4044 -1315.4044 -17.882431 19.419534 -45.244699 -27.822128 -1315.4044 0 1466400 -1315.4046 -1315.4046 8.2409696 4.4534527 11.643328 8.6261279 -1315.4046 0 1466500 -1315.4046 -1315.4046 -0.42743664 -2.1792369 -1.3310107 2.2279377 -1315.4046 0 1466600 -1315.4046 -1315.4046 0.15904256 0.87868657 -0.24816865 -0.15339023 -1315.4046 0 1466700 -1315.4046 -1315.4046 -0.0015087063 -0.011400284 0.0065159092 0.00035825609 -1315.4046 0 1466800 -1315.4046 -1315.4046 -9.0547329e-05 -7.29839e-05 -8.4151183e-05 -0.0001145069 -1315.4046 0 1466900 -1315.4046 -1315.4046 -5.0401172e-08 2.2413539e-07 -1.9163962e-06 1.5410573e-06 -1315.4046 0 1466910 -1315.4046 -1315.4046 1.3947174e-07 1.1507298e-07 3.113072e-08 2.7221152e-07 -1315.4046 0 Loop time of 1.16552 on 1 procs for 666 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.40010025 -1315.40462213 -1315.40462213 Force two-norm initial, final = 3.19192 1.29859e-09 Force max component initial, final = 3.05791 3.29456e-10 Final line search alpha, max atom move = 1 3.29456e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8737 | 0.8737 | 0.8737 | 0.0 | 74.96 Neigh | 0.14273 | 0.14273 | 0.14273 | 0.0 | 12.25 Comm | 0.045068 | 0.045068 | 0.045068 | 0.0 | 3.87 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.08 Other | | 0.1029 | | | 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: 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 = 130 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 : 1466910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466910 -1315.332 -1315.332 422.62844 -57.019167 66.337701 1258.5668 -1315.332 0 1467000 -1315.3328 -1315.3328 31.077048 -53.855708 24.811768 122.27508 -1315.3328 0 1467100 -1315.3328 -1315.3328 -0.69588138 -0.45135267 -1.0141846 -0.62210686 -1315.3328 0 1467200 -1315.3328 -1315.3328 -1.6400599 -2.1563516 0.14413548 -2.9079636 -1315.3328 0 1467300 -1315.3328 -1315.3328 -0.014898667 -0.0042099141 0.027310491 -0.067796578 -1315.3328 0 1467400 -1315.3328 -1315.3328 -6.2759109e-05 -3.7372692e-05 0.00063900924 -0.00078991388 -1315.3328 0 1467500 -1315.3328 -1315.3328 -8.9908146e-05 -9.2705651e-05 -0.00015276866 -2.4250131e-05 -1315.3328 0 1467600 -1315.3328 -1315.3328 -4.5838899e-07 1.7970129e-06 -8.1627193e-06 4.9905394e-06 -1315.3328 0 1467700 -1315.3328 -1315.3328 8.8425023e-08 -8.3253363e-08 5.2096518e-07 -1.7243674e-07 -1315.3328 0 1467800 -1315.3328 -1315.3328 -1.5115464e-07 -7.2109786e-08 -2.0461601e-07 -1.7673812e-07 -1315.3328 0 1467835 -1315.3328 -1315.3328 -7.4129959e-09 -3.4840443e-09 1.7943072e-08 -3.6698015e-08 -1315.3328 0 Loop time of 1.45824 on 1 procs for 925 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 = -1315.3319811 -1315.3327944 -1315.3327944 Force two-norm initial, final = 1.33034 1.16854e-10 Force max component initial, final = 1.27948 3.7308e-11 Final line search alpha, max atom move = 1 3.7308e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1507 | 1.1507 | 1.1507 | 0.0 | 78.91 Neigh | 0.10373 | 0.10373 | 0.10373 | 0.0 | 7.11 Comm | 0.056408 | 0.056408 | 0.056408 | 0.0 | 3.87 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.08 Other | | 0.1461 | | | 10.02 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: 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 = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467835 -1315.3585 -1315.3585 -157.10903 26.556689 -32.140429 -465.74334 -1315.3585 0 1467900 -1315.3586 -1315.3586 -6.3846246 5.4437551 15.517529 -40.115157 -1315.3586 0 1468000 -1315.3586 -1315.3586 0.45667956 0.10875989 -0.0088298665 1.2701086 -1315.3586 0 1468100 -1315.3586 -1315.3586 0.077730102 0.32998085 -0.57877654 0.481986 -1315.3586 0 1468147 -1315.3586 -1315.3586 0.049801675 0.070251092 0.016053192 0.063100741 -1315.3586 0 Loop time of 0.535554 on 1 procs for 312 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 = -1315.35854268 -1315.35864546 -1315.35864546 Force two-norm initial, final = 0.490851 0.000134383 Force max component initial, final = 0.473509 7.14209e-05 Final line search alpha, max atom move = 1 7.14209e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.405 | 0.405 | 0.405 | 0.0 | 75.62 Neigh | 0.056222 | 0.056222 | 0.056222 | 0.0 | 10.50 Comm | 0.021145 | 0.021145 | 0.021145 | 0.0 | 3.95 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.07 Other | | 0.0527 | | | 9.84 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: 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 = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468147 -1315.4805 -1315.4805 -629.62931 236.88187 -79.667609 -2046.1022 -1315.4805 0 1468200 -1315.4826 -1315.4826 18.819469 76.310998 -45.134467 25.281875 -1315.4826 0 1468300 -1315.4827 -1315.4827 0.23590826 -1.463877 0.32008618 1.8515156 -1315.4827 0 1468400 -1315.4827 -1315.4827 0.34920136 9.3513673 -5.4629573 -2.840806 -1315.4827 0 1468500 -1315.4827 -1315.4827 0.24280657 -0.95543615 7.0070133 -5.3231574 -1315.4827 0 1468600 -1315.4827 -1315.4827 -0.10896987 0.04675465 -0.024967084 -0.34869719 -1315.4827 0 1468700 -1315.4827 -1315.4827 0.00046352261 -0.0046566363 2.8227776e-05 0.0060189763 -1315.4827 0 1468800 -1315.4827 -1315.4827 0.00063984346 0.00037019711 0.00072584572 0.00082348753 -1315.4827 0 1468900 -1315.4827 -1315.4827 -3.3174848e-05 -3.5565043e-05 -5.5920043e-05 -8.0394585e-06 -1315.4827 0 1468941 -1315.4827 -1315.4827 -2.1250482e-07 -4.9475044e-07 -1.0315389e-07 -3.9610135e-08 -1315.4827 0 Loop time of 1.24147 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.48045355 -1315.48271226 -1315.48271226 Force two-norm initial, final = 2.17445 5.21083e-10 Force max component initial, final = 2.08018 5.02942e-10 Final line search alpha, max atom move = 1 5.02942e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96072 | 0.96072 | 0.96072 | 0.0 | 77.39 Neigh | 0.10987 | 0.10987 | 0.10987 | 0.0 | 8.85 Comm | 0.04881 | 0.04881 | 0.04881 | 0.0 | 3.93 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.08 Other | | 0.1209 | | | 9.74 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 = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468941 -1315.6982 -1315.6982 -1142.7949 396.62633 -181.20508 -3643.8059 -1315.6982 0 1469000 -1315.7052 -1315.7052 79.951015 201.01861 66.746782 -27.912348 -1315.7052 0 1469100 -1315.7054 -1315.7054 0.075805211 1.5730525 -3.2833948 1.937758 -1315.7054 0 1469200 -1315.7055 -1315.7055 -0.02757557 -1.9223001 -0.56703808 2.4066115 -1315.7055 0 1469300 -1315.7055 -1315.7055 -1.1249929 -1.0030491 -1.0628894 -1.3090403 -1315.7055 0 1469400 -1315.7055 -1315.7055 0.17262911 0.19771929 0.11609185 0.20407619 -1315.7055 0 1469500 -1315.7055 -1315.7055 -0.00036572853 -0.0016826112 0.00033857604 0.00024684956 -1315.7055 0 1469600 -1315.7055 -1315.7055 5.3345943e-05 0.00090848443 -0.00037154867 -0.00037689793 -1315.7055 0 1469625 -1315.7055 -1315.7055 0.00014489685 9.187083e-05 -1.9154545e-05 0.00036197427 -1315.7055 0 Loop time of 1.146 on 1 procs for 684 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.69818386 -1315.70545059 -1315.70545059 Force two-norm initial, final = 3.8704 3.81542e-07 Force max component initial, final = 3.70417 3.67971e-07 Final line search alpha, max atom move = 1 3.67971e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83428 | 0.83428 | 0.83428 | 0.0 | 72.80 Neigh | 0.16082 | 0.16082 | 0.16082 | 0.0 | 14.03 Comm | 0.045983 | 0.045983 | 0.045983 | 0.0 | 4.01 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.07 Other | | 0.1039 | | | 9.07 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: 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 = 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 : 1469625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469625 -1316.0141 -1316.0141 -1647.3761 495.40953 -249.88872 -5187.6491 -1316.0141 0 1469700 -1316.0289 -1316.0289 127.75643 162.88716 87.955846 132.42629 -1316.0289 0 1469800 -1316.0291 -1316.0291 3.1548517 5.8937176 5.9316378 -2.3608003 -1316.0291 0 1469900 -1316.0291 -1316.0291 -0.91594533 -1.289621 -1.9809143 0.52269932 -1316.0291 0 1470000 -1316.0291 -1316.0291 -5.1713924 -9.6453584 -1.9915477 -3.8772712 -1316.0291 0 1470100 -1316.0291 -1316.0291 -0.40530445 -0.38532417 -0.36464726 -0.46594193 -1316.0291 0 1470200 -1316.0291 -1316.0291 -0.39870282 -0.17519627 -0.40922496 -0.61168724 -1316.0291 0 1470201 -1316.0291 -1316.0291 0.048178813 0.089567762 -0.19858292 0.2535516 -1316.0291 0 Loop time of 0.93925 on 1 procs for 576 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 = -1316.01409297 -1316.0291307 -1316.0291307 Force two-norm initial, final = 5.5038 0.000467419 Force max component initial, final = 5.27275 0.000257711 Final line search alpha, max atom move = 1 0.000257711 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68367 | 0.68367 | 0.68367 | 0.0 | 72.79 Neigh | 0.13549 | 0.13549 | 0.13549 | 0.0 | 14.42 Comm | 0.038249 | 0.038249 | 0.038249 | 0.0 | 4.07 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.07 Other | | 0.08107 | | | 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: 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 = 132 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470201 -1316.4307 -1316.4307 -2131.296 615.70474 -333.94238 -6675.6503 -1316.4307 0 1470300 -1316.4558 -1316.4558 90.528122 246.14281 75.552198 -50.110646 -1316.4558 0 1470400 -1316.4561 -1316.4561 -62.296347 -14.739927 -71.518481 -100.63063 -1316.4561 0 1470500 -1316.4561 -1316.4561 -0.2287233 -0.028395228 -1.8200357 1.162261 -1316.4561 0 1470600 -1316.4561 -1316.4561 0.56894226 0.60866991 0.72067527 0.3774816 -1316.4561 0 1470700 -1316.4561 -1316.4561 -0.51322224 -0.36457181 -0.69592393 -0.47917097 -1316.4561 0 1470800 -1316.4561 -1316.4561 -0.1106108 -0.011648013 -0.24484494 -0.075339448 -1316.4561 0 1470900 -1316.4561 -1316.4561 -0.78405042 -0.79346323 -0.57826787 -0.98042015 -1316.4561 0 1471000 -1316.4561 -1316.4561 -0.0095359781 0.038690555 -0.19205049 0.124752 -1316.4561 0 1471100 -1316.4561 -1316.4561 -0.0044017225 0.018862582 -0.0064593639 -0.025608385 -1316.4561 0 1471200 -1316.4561 -1316.4561 -0.00013796531 -1.8251186e-05 0.00055888683 -0.00095453157 -1316.4561 0 1471242 -1316.4561 -1316.4561 -8.7495005e-07 1.7730085e-06 -2.5761119e-05 2.1363261e-05 -1316.4561 0 Loop time of 1.67644 on 1 procs for 1041 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.43066919 -1316.45611181 -1316.45611181 Force two-norm initial, final = 7.08247 6.76362e-08 Force max component initial, final = 6.78361 2.61708e-08 Final line search alpha, max atom move = 1 2.61708e-08 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2303 | 1.2303 | 1.2303 | 0.0 | 73.39 Neigh | 0.228 | 0.228 | 0.228 | 0.0 | 13.60 Comm | 0.067199 | 0.067199 | 0.067199 | 0.0 | 4.01 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.07 Other | | 0.1496 | | | 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: 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 = 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 : 1471242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471242 -1316.9495 -1316.9495 -2630.3966 683.09504 -441.7946 -8132.4902 -1316.9495 0 1471300 -1316.9862 -1316.9862 38.962523 22.348464 121.2342 -26.695098 -1316.9862 0 1471400 -1316.9878 -1316.9878 -4.232281 14.277923 -30.288185 3.3134191 -1316.9878 0 1471500 -1316.9878 -1316.9878 1.776343 5.1288272 -6.2659217 6.4661236 -1316.9878 0 1471600 -1316.9878 -1316.9878 0.17289093 3.6516858 -6.2102949 3.0772819 -1316.9878 0 1471700 -1316.9878 -1316.9878 0.081502518 -0.026698215 0.072625925 0.19857984 -1316.9878 0 1471742 -1316.9878 -1316.9878 -0.06998294 0.074099191 -0.26097963 -0.023068381 -1316.9878 0 Loop time of 0.912057 on 1 procs for 500 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.94951307 -1316.98783451 -1316.98783451 Force two-norm initial, final = 8.62309 0.000329171 Force max component initial, final = 8.26158 0.000265037 Final line search alpha, max atom move = 1 0.000265037 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60687 | 0.60687 | 0.60687 | 0.0 | 66.54 Neigh | 0.18928 | 0.18928 | 0.18928 | 0.0 | 20.75 Comm | 0.038505 | 0.038505 | 0.038505 | 0.0 | 4.22 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.06 Other | | 0.07669 | | | 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: 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 = 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 : 1471742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471742 -1317.5703 -1317.5703 -3089.7712 719.37796 -507.94003 -9480.7514 -1317.5703 0 1471800 -1317.6215 -1317.6215 47.833016 -81.201076 194.27884 30.421286 -1317.6215 0 1471900 -1317.623 -1317.623 -34.755818 -231.15866 -65.368636 192.25984 -1317.623 0 1472000 -1317.623 -1317.623 -0.13864662 11.979789 -22.570203 10.174474 -1317.623 0 1472100 -1317.623 -1317.623 0.17916745 -0.56360994 1.3506088 -0.24949654 -1317.623 0 1472200 -1317.623 -1317.623 0.37869964 0.077635249 0.474952 0.58351166 -1317.623 0 1472300 -1317.623 -1317.623 0.69680464 0.58992709 0.12500353 1.3754833 -1317.623 0 1472400 -1317.623 -1317.623 0.1684176 0.24602876 -0.032172571 0.29139662 -1317.623 0 1472500 -1317.623 -1317.623 -0.082665621 -0.07747572 -0.059638835 -0.11088231 -1317.623 0 1472505 -1317.623 -1317.623 -0.17114641 -0.18836961 -0.23589779 -0.089171835 -1317.623 0 Loop time of 1.2662 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.57028441 -1317.6230347 -1317.6230347 Force two-norm initial, final = 10.0453 0.000326652 Force max component initial, final = 9.62775 0.000239467 Final line search alpha, max atom move = 1 0.000239467 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90216 | 0.90216 | 0.90216 | 0.0 | 71.25 Neigh | 0.20066 | 0.20066 | 0.20066 | 0.0 | 15.85 Comm | 0.051452 | 0.051452 | 0.051452 | 0.0 | 4.06 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.07 Other | | 0.1109 | | | 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: 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 = 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 : 1472505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472505 -1318.2853 -1318.2853 -3436.3901 692.50424 -547.26522 -10454.409 -1318.2853 0 1472600 -1318.3509 -1318.3509 89.479473 248.26125 -14.814231 34.991398 -1318.3509 0 1472700 -1318.3522 -1318.3522 -13.508123 -44.345746 25.597507 -21.776131 -1318.3522 0 1472800 -1318.3522 -1318.3522 2.9783413 2.8960485 2.7735207 3.2654549 -1318.3522 0 1472900 -1318.3522 -1318.3522 0.92225434 0.30233752 1.8265863 0.63783922 -1318.3522 0 1473000 -1318.3522 -1318.3522 -0.1307957 -0.74333268 0.073772825 0.27717275 -1318.3522 0 1473100 -1318.3522 -1318.3522 0.16896075 0.0085143317 -0.12267911 0.62104703 -1318.3522 0 1473200 -1318.3522 -1318.3522 -0.014327527 0.046859675 -0.23948322 0.14964097 -1318.3522 0 1473300 -1318.3522 -1318.3522 -0.0059773064 -0.0094313542 -0.00075218131 -0.0077483837 -1318.3522 0 1473400 -1318.3522 -1318.3522 -0.00010715978 -0.00013707333 -0.00019195854 7.5525284e-06 -1318.3522 0 1473500 -1318.3522 -1318.3522 -5.7288184e-07 8.8672855e-07 -3.0767925e-06 4.7141844e-07 -1318.3522 0 1473598 -1318.3522 -1318.3522 -3.0781815e-08 -1.782282e-08 1.2426242e-08 -8.6948866e-08 -1318.3522 0 Loop time of 1.76646 on 1 procs for 1093 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.28533906 -1318.35219247 -1318.35219247 Force two-norm initial, final = 11.0816 1.06341e-10 Force max component initial, final = 10.6121 8.82626e-11 Final line search alpha, max atom move = 1 8.82626e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3432 | 1.3432 | 1.3432 | 0.0 | 76.04 Neigh | 0.18361 | 0.18361 | 0.18361 | 0.0 | 10.39 Comm | 0.069451 | 0.069451 | 0.069451 | 0.0 | 3.93 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.07 Other | | 0.1687 | | | 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: 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 = 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 : 1473598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473598 -1319.0754 -1319.0754 -3662.2337 640.77704 -529.84878 -11097.629 -1319.0754 0 1473600 -1319.0797 -1319.0797 -1826.3246 -2857.464 -2669.7466 48.236774 -1319.0797 0 1473700 -1319.1518 -1319.1518 229.63272 425.48227 -69.651855 333.06775 -1319.1518 0 1473800 -1319.1525 -1319.1525 3.375813 5.2577522 1.9692714 2.9004153 -1319.1525 0 1473900 -1319.1525 -1319.1525 -1.0354627 -4.468101 -1.3940815 2.7557944 -1319.1525 0 1474000 -1319.1525 -1319.1525 -2.1493568 0.31047541 -4.3606465 -2.3978992 -1319.1525 0 1474100 -1319.1525 -1319.1525 0.23221541 0.41014344 0.43858401 -0.15208123 -1319.1525 0 1474200 -1319.1525 -1319.1525 0.16264898 0.29164741 0.015512515 0.18078701 -1319.1525 0 1474300 -1319.1525 -1319.1525 0.038945131 0.054048146 0.022582994 0.040204252 -1319.1525 0 1474400 -1319.1525 -1319.1525 -0.00016647772 8.6332015e-06 -0.00025398683 -0.00025407953 -1319.1525 0 1474500 -1319.1525 -1319.1525 -1.9727151e-07 -1.8482316e-06 -6.5162413e-08 1.3215794e-06 -1319.1525 0 1474558 -1319.1525 -1319.1525 -2.2083599e-06 -1.6032622e-06 3.0633375e-06 -8.085155e-06 -1319.1525 0 Loop time of 1.61742 on 1 procs for 960 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 = -1319.07543539 -1319.152498 -1319.152498 Force two-norm initial, final = 11.765 9.03287e-09 Force max component initial, final = 11.2598 8.20367e-09 Final line search alpha, max atom move = 1 8.20367e-09 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1776 | 1.1776 | 1.1776 | 0.0 | 72.81 Neigh | 0.22912 | 0.22912 | 0.22912 | 0.0 | 14.17 Comm | 0.063014 | 0.063014 | 0.063014 | 0.0 | 3.90 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.07 Other | | 0.1463 | | | 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: 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 = 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 : 1474558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474558 -1319.8983 -1319.8983 -3752.755 427.16125 -467.22631 -11218.2 -1319.8983 0 1474600 -1319.9744 -1319.9744 -646.55728 -639.10659 197.05296 -1497.6182 -1319.9744 0 1474700 -1319.9781 -1319.9781 68.393061 3.4575252 80.390946 121.33071 -1319.9781 0 1474800 -1319.9782 -1319.9782 -6.3113625 0.87201935 1.3705623 -21.176669 -1319.9782 0 1474900 -1319.9782 -1319.9782 -0.15691472 -0.78113849 0.0010391575 0.30935517 -1319.9782 0 1475000 -1319.9782 -1319.9782 -0.014975266 -0.17787378 0.0875989 0.045349078 -1319.9782 0 1475037 -1319.9782 -1319.9782 -0.052944604 0.014108324 -0.083091989 -0.089850147 -1319.9782 0 Loop time of 0.960498 on 1 procs for 479 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 = -1319.89826368 -1319.978185 -1319.978185 Force two-norm initial, final = 11.8832 0.000129158 Force max component initial, final = 11.3766 9.1125e-05 Final line search alpha, max atom move = 1 9.1125e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61952 | 0.61952 | 0.61952 | 0.0 | 64.50 Neigh | 0.21803 | 0.21803 | 0.21803 | 0.0 | 22.70 Comm | 0.041421 | 0.041421 | 0.041421 | 0.0 | 4.31 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.06 Other | | 0.08082 | | | 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: 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 = 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 : 1475037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475037 -1320.6836 -1320.6836 -3456.8148 204.3625 -274.59321 -10300.214 -1320.6836 0 1475100 -1320.7505 -1320.7505 -103.39682 -63.902626 405.64982 -651.93765 -1320.7505 0 1475200 -1320.7519 -1320.7519 31.310799 27.430354 42.562298 23.939745 -1320.7519 0 1475300 -1320.7519 -1320.7519 -3.4045308 -6.8937516 -5.2909158 1.9710749 -1320.7519 0 1475400 -1320.7519 -1320.7519 -0.52403958 -1.9190328 -0.026152176 0.37306625 -1320.7519 0 1475500 -1320.7519 -1320.7519 -0.27352803 -0.4930441 -0.015643662 -0.31189633 -1320.7519 0 1475600 -1320.7519 -1320.7519 0.13088923 -0.016677462 -0.10045074 0.5097959 -1320.7519 0 1475655 -1320.7519 -1320.7519 0.013254108 0.017767837 -0.0020986209 0.024093108 -1320.7519 0 Loop time of 1.07366 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.68355915 -1320.75191269 -1320.75191269 Force two-norm initial, final = 10.9117 3.06094e-05 Force max component initial, final = 10.4407 2.44237e-05 Final line search alpha, max atom move = 1 2.44237e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74498 | 0.74498 | 0.74498 | 0.0 | 69.39 Neigh | 0.18915 | 0.18915 | 0.18915 | 0.0 | 17.62 Comm | 0.045489 | 0.045489 | 0.045489 | 0.0 | 4.24 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.07 Other | | 0.09319 | | | 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: 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 = 185 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 : 1475655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475655 -1321.3232 -1321.3232 -2806.499 -159.26143 -73.831203 -8186.4043 -1321.3232 0 1475700 -1321.3638 -1321.3638 -456.85421 -1061.7477 364.13007 -672.94501 -1321.3638 0 1475800 -1321.3657 -1321.3657 -105.36775 8.9561917 -48.261656 -276.79777 -1321.3657 0 1475900 -1321.3659 -1321.3659 -3.3232771 -11.986209 -3.0324427 5.0488205 -1321.3659 0 1476000 -1321.3659 -1321.3659 -0.015422453 -4.3593168 0.75183167 3.5612177 -1321.3659 0 1476100 -1321.3659 -1321.3659 1.229512 1.5827555 -0.87363356 2.9794142 -1321.3659 0 1476200 -1321.3659 -1321.3659 0.10330095 -0.45030747 0.38268935 0.37752097 -1321.3659 0 1476300 -1321.3659 -1321.3659 0.23951597 0.11669253 0.43456471 0.16729065 -1321.3659 0 1476400 -1321.3659 -1321.3659 -0.041946563 -0.11297335 0.21508307 -0.2279494 -1321.3659 0 1476412 -1321.3659 -1321.3659 -0.027969838 -0.0041423503 -0.017461316 -0.062305849 -1321.3659 0 Loop time of 1.27127 on 1 procs for 757 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 = -1321.3231641 -1321.36589165 -1321.36589165 Force two-norm initial, final = 8.67284 9.92588e-05 Force max component initial, final = 8.29455 6.31335e-05 Final line search alpha, max atom move = 1 6.31335e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92852 | 0.92852 | 0.92852 | 0.0 | 73.04 Neigh | 0.17428 | 0.17428 | 0.17428 | 0.0 | 13.71 Comm | 0.049778 | 0.049778 | 0.049778 | 0.0 | 3.92 Output | 0.0029945 | 0.0029945 | 0.0029945 | 0.0 | 0.24 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.07 Other | | 0.1148 | | | 9.03 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: 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 = 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 : 1476412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476412 -1321.6918 -1321.6918 -1606.5783 -555.32938 318.09284 -4582.4985 -1321.6918 0 1476500 -1321.7047 -1321.7047 164.39456 115.73217 237.91859 139.53291 -1321.7047 0 1476600 -1321.7049 -1321.7049 73.039989 55.635381 85.140021 78.344564 -1321.7049 0 1476700 -1321.7049 -1321.7049 6.329048 9.3461766 7.6944647 1.9465027 -1321.7049 0 1476800 -1321.7049 -1321.7049 -0.30923456 -0.1815269 -0.34897877 -0.397198 -1321.7049 0 1476900 -1321.7049 -1321.7049 0.071335041 0.10077286 0.01488164 0.098350623 -1321.7049 0 1476914 -1321.7049 -1321.7049 0.0049195656 0.026356788 -0.05491139 0.043313298 -1321.7049 0 Loop time of 0.891718 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 = -1321.69182215 -1321.70487466 -1321.70487466 Force two-norm initial, final = 4.89924 0.00014038 Force max component initial, final = 4.64153 5.5608e-05 Final line search alpha, max atom move = 1 5.5608e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57119 | 0.57119 | 0.57119 | 0.0 | 64.06 Neigh | 0.21276 | 0.21276 | 0.21276 | 0.0 | 23.86 Comm | 0.038357 | 0.038357 | 0.038357 | 0.0 | 4.30 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.06 Other | | 0.06873 | | | 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: 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 = 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 : 1476914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476914 -1321.7021 -1321.7021 -23.57312 -931.1469 794.15883 66.268714 -1321.7021 0 1477000 -1321.7021 -1321.7021 0.017787264 -0.088989749 0.13474838 0.0076031585 -1321.7021 0 1477100 -1321.7021 -1321.7021 -0.016648449 -0.043398722 -0.069704524 0.0631579 -1321.7021 0 1477200 -1321.7021 -1321.7021 -0.015070698 -0.019471553 0.0059460437 -0.031686584 -1321.7021 0 1477300 -1321.7021 -1321.7021 -0.00096395137 -0.0010285475 -0.001085091 -0.00077821557 -1321.7021 0 1477381 -1321.7021 -1321.7021 2.1150347e-07 1.87381e-07 7.7265073e-08 3.6986434e-07 -1321.7021 0 Loop time of 0.621304 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.70206868 -1321.70212817 -1321.70212817 Force two-norm initial, final = 1.24137 1.89934e-09 Force max component initial, final = 0.942977 3.81891e-10 Final line search alpha, max atom move = 1 3.81891e-10 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52595 | 0.52595 | 0.52595 | 0.0 | 84.65 Neigh | 0.01044 | 0.01044 | 0.01044 | 0.0 | 1.68 Comm | 0.022771 | 0.022771 | 0.022771 | 0.0 | 3.66 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.08 Other | | 0.06155 | | | 9.91 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: 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 = 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 : 1477381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477381 -1321.3688 -1321.3688 1525.3114 -1298.202 1209.3853 4664.7508 -1321.3688 0 1477400 -1321.3801 -1321.3801 159.01502 191.80249 238.92319 46.319366 -1321.3801 0 1477500 -1321.3815 -1321.3815 -16.827061 50.037892 -74.580339 -25.938738 -1321.3815 0 1477600 -1321.3815 -1321.3815 3.5307999 11.10908 4.0628792 -4.5795598 -1321.3815 0 1477700 -1321.3815 -1321.3815 -0.33780428 -0.45114941 -0.19191173 -0.37035171 -1321.3815 0 1477705 -1321.3815 -1321.3815 0.23635745 0.12715382 0.28075139 0.30116713 -1321.3815 0 Loop time of 0.58929 on 1 procs for 324 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.36883573 -1321.38154994 -1321.38154994 Force two-norm initial, final = 5.2653 0.000567044 Force max component initial, final = 4.72401 0.000304977 Final line search alpha, max atom move = 1 0.000304977 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37633 | 0.37633 | 0.37633 | 0.0 | 63.86 Neigh | 0.14056 | 0.14056 | 0.14056 | 0.0 | 23.85 Comm | 0.025498 | 0.025498 | 0.025498 | 0.0 | 4.33 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.06 Other | | 0.04646 | | | 7.88 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: 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 = 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 : 1477705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477705 -1320.801 -1320.801 2790.5962 -1355.7835 1465.8457 8261.7263 -1320.801 0 1477800 -1320.8381 -1320.8381 80.631906 52.587507 50.960613 138.3476 -1320.8381 0 1477900 -1320.8383 -1320.8383 0.76414257 -21.378538 21.278741 2.392224 -1320.8383 0 1478000 -1320.8383 -1320.8383 9.5552649 21.951633 6.7223587 -0.0081968269 -1320.8383 0 1478100 -1320.8383 -1320.8383 3.9059481 2.9419738 8.9829812 -0.2071108 -1320.8383 0 1478200 -1320.8383 -1320.8383 0.006471716 0.0077250209 0.045660875 -0.033970748 -1320.8383 0 1478300 -1320.8383 -1320.8383 -0.00095460297 0.0051274611 -0.0012128572 -0.0067784128 -1320.8383 0 1478387 -1320.8383 -1320.8383 9.7656473e-05 0.0011118442 0.00090032929 -0.001719204 -1320.8383 0 Loop time of 1.08701 on 1 procs for 682 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 = -1320.80102199 -1320.8383031 -1320.8383031 Force two-norm initial, final = 8.98514 2.35974e-06 Force max component initial, final = 8.368 1.7412e-06 Final line search alpha, max atom move = 1 1.7412e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77461 | 0.77461 | 0.77461 | 0.0 | 71.26 Neigh | 0.17297 | 0.17297 | 0.17297 | 0.0 | 15.91 Comm | 0.044745 | 0.044745 | 0.044745 | 0.0 | 4.12 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.06 Other | | 0.09383 | | | 8.63 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 = 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 : 1478387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478387 -1320.133 -1320.133 3419.8083 -1492.7077 1581.9182 10170.214 -1320.133 0 1478400 -1320.1769 -1320.1769 675.86579 666.91723 893.27541 467.40473 -1320.1769 0 1478500 -1320.187 -1320.187 -97.061052 90.042535 14.205692 -395.43138 -1320.187 0 1478600 -1320.1872 -1320.1872 -23.354765 -17.039978 -45.854462 -7.1698548 -1320.1872 0 1478700 -1320.1872 -1320.1872 -15.140456 -5.4314016 -15.197365 -24.792601 -1320.1872 0 1478800 -1320.1872 -1320.1872 0.79139465 0.40328627 1.3356207 0.63527693 -1320.1872 0 1478900 -1320.1872 -1320.1872 -0.058359499 -0.18523195 -0.049865298 0.060018754 -1320.1872 0 1479000 -1320.1872 -1320.1872 -0.0072495093 -0.0024592673 0.02361961 -0.04290887 -1320.1872 0 1479034 -1320.1872 -1320.1872 0.0052065885 -0.0016887697 -0.0050503014 0.022358837 -1320.1872 0 Loop time of 1.11032 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.13303846 -1320.18718402 -1320.18718402 Force two-norm initial, final = 10.9952 3.1343e-05 Force max component initial, final = 10.304 2.26514e-05 Final line search alpha, max atom move = 1 2.26514e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76646 | 0.76646 | 0.76646 | 0.0 | 69.03 Neigh | 0.20218 | 0.20218 | 0.20218 | 0.0 | 18.21 Comm | 0.046355 | 0.046355 | 0.046355 | 0.0 | 4.17 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.06 Other | | 0.09443 | | | 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: 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 = 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 : 1479034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479034 -1320.6425 -1320.6425 -2295.9505 -473.60938 207.09041 -6621.3327 -1320.6425 0 1479100 -1320.6681 -1320.6681 118.41647 -369.77583 259.87151 465.15371 -1320.6681 0 1479200 -1320.6692 -1320.6692 52.521784 11.671176 111.91459 33.97958 -1320.6692 0 1479300 -1320.6692 -1320.6692 2.5314893 3.0009803 2.013674 2.5798137 -1320.6692 0 1479400 -1320.6692 -1320.6692 -1.4954819 -6.6233084 0.94076578 1.196097 -1320.6692 0 1479500 -1320.6692 -1320.6692 -5.2236 -4.9557208 -12.438929 1.7238495 -1320.6692 0 1479600 -1320.6692 -1320.6692 -0.83962947 -0.25759158 -1.7103158 -0.55098099 -1320.6692 0 1479700 -1320.6692 -1320.6692 -0.34298432 -0.42520654 -0.34047324 -0.26327318 -1320.6692 0 1479800 -1320.6692 -1320.6692 -0.00019282891 -0.0006254161 -0.0010795719 0.0011265013 -1320.6692 0 1479838 -1320.6692 -1320.6692 -5.3351107e-05 -0.00021550582 3.8728662e-05 1.6723833e-05 -1320.6692 0 Loop time of 1.40168 on 1 procs for 804 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 = -1320.64253296 -1320.66924203 -1320.66924203 Force two-norm initial, final = 7.02762 3.518e-07 Force max component initial, final = 6.7108 2.1836e-07 Final line search alpha, max atom move = 1 2.1836e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98425 | 0.98425 | 0.98425 | 0.0 | 70.22 Neigh | 0.23443 | 0.23443 | 0.23443 | 0.0 | 16.73 Comm | 0.058708 | 0.058708 | 0.058708 | 0.0 | 4.19 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.08 Other | | 0.1229 | | | 8.77 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: 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 = 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 : 1479838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479838 -1319.979 -1319.979 3387.8474 -1599.0806 1769.2309 9993.3918 -1319.979 0 1479900 -1320.0292 -1320.0292 -837.85356 -469.04804 -735.8482 -1308.6644 -1320.0292 0 1480000 -1320.031 -1320.031 -107.78097 -120.63329 -144.76507 -57.944542 -1320.031 0 1480100 -1320.031 -1320.031 -2.9553926 2.5276646 -18.217617 6.8237747 -1320.031 0 1480200 -1320.031 -1320.031 -2.3785762 -3.9212511 -0.15048766 -3.0639898 -1320.031 0 1480300 -1320.031 -1320.031 -0.1164089 0.17929526 1.014394 -1.542916 -1320.031 0 1480314 -1320.031 -1320.031 0.061946155 0.011073648 0.058225347 0.11653947 -1320.031 0 Loop time of 0.89658 on 1 procs for 476 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 = -1319.97900839 -1320.03098556 -1320.03098556 Force two-norm initial, final = 10.8549 0.000158353 Force max component initial, final = 10.1257 0.000118075 Final line search alpha, max atom move = 1 0.000118075 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57337 | 0.57337 | 0.57337 | 0.0 | 63.95 Neigh | 0.21157 | 0.21157 | 0.21157 | 0.0 | 23.60 Comm | 0.039138 | 0.039138 | 0.039138 | 0.0 | 4.37 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.06 Other | | 0.0718 | | | 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: 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 = 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 : 1480314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480314 -1319.3714 -1319.3714 3339.1012 -1402.3645 1569.0033 9850.6648 -1319.3714 0 1480400 -1319.4197 -1319.4197 20.253653 -32.44931 -167.61435 260.82462 -1319.4197 0 1480500 -1319.4201 -1319.4201 -320.83725 -496.60265 10.668625 -476.57771 -1319.4201 0 1480600 -1319.4202 -1319.4202 0.58790017 0.2286642 3.2130319 -1.6779956 -1319.4202 0 1480700 -1319.4202 -1319.4202 1.896475 1.6378238 0.40637924 3.6452219 -1319.4202 0 1480800 -1319.4202 -1319.4202 1.648187 0.57682127 1.3282497 3.0394899 -1319.4202 0 1480900 -1319.4202 -1319.4202 0.31041169 0.89173315 -0.068898783 0.10840069 -1319.4202 0 1481000 -1319.4202 -1319.4202 0.22772334 0.52245009 -0.54105927 0.7017792 -1319.4202 0 1481100 -1319.4202 -1319.4202 -0.0286102 -0.06890755 -0.023435856 0.0065128066 -1319.4202 0 1481200 -1319.4202 -1319.4202 -0.0024010397 0.0014651613 -0.010933451 0.0022651701 -1319.4202 0 1481300 -1319.4202 -1319.4202 -9.6130701e-05 -0.0010488781 -8.3160217e-05 0.00084364623 -1319.4202 0 1481400 -1319.4202 -1319.4202 -2.5852848e-07 -5.3380319e-07 7.5248134e-07 -9.9426359e-07 -1319.4202 0 1481458 -1319.4202 -1319.4202 7.2989901e-08 -3.1192718e-09 -1.6972672e-08 2.3906165e-07 -1319.4202 0 Loop time of 1.87585 on 1 procs for 1144 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 = -1319.37140261 -1319.42016297 -1319.42016297 Force two-norm initial, final = 10.6304 3.014e-10 Force max component initial, final = 9.9846 2.42301e-10 Final line search alpha, max atom move = 1 2.42301e-10 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4345 | 1.4345 | 1.4345 | 0.0 | 76.47 Neigh | 0.18662 | 0.18662 | 0.18662 | 0.0 | 9.95 Comm | 0.074791 | 0.074791 | 0.074791 | 0.0 | 3.99 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.09 Other | | 0.178 | | | 9.49 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: 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 = 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 : 1481458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481458 -1318.8402 -1318.8402 2913.5062 -1260.0149 1329.7352 8670.7984 -1318.8402 0 1481500 -1318.8766 -1318.8766 -302.29576 -83.858096 -413.23793 -409.79126 -1318.8766 0 1481600 -1318.8786 -1318.8786 0.91435278 -17.486555 22.788896 -2.5592828 -1318.8786 0 1481700 -1318.8786 -1318.8786 -11.320047 0.03356692 -15.823937 -18.169771 -1318.8786 0 1481800 -1318.8786 -1318.8786 -5.3956737 -11.504892 -1.9317871 -2.7503419 -1318.8786 0 1481900 -1318.8786 -1318.8786 -7.1013054 -12.411366 -5.2785047 -3.6140458 -1318.8786 0 1482000 -1318.8786 -1318.8786 -0.41083492 -0.74413596 0.76391719 -1.252286 -1318.8786 0 1482100 -1318.8786 -1318.8786 0.18537286 -0.36023816 0.15929421 0.75706254 -1318.8786 0 1482200 -1318.8786 -1318.8786 -0.0020371866 -0.0090760693 0.0028214753 0.00014303414 -1318.8786 0 1482299 -1318.8786 -1318.8786 -0.00012846074 0.00020423969 -0.0012087209 0.00061909897 -1318.8786 0 Loop time of 1.43247 on 1 procs for 841 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.84015497 -1318.87862324 -1318.87862324 Force two-norm initial, final = 9.35932 2.62759e-06 Force max component initial, final = 8.79182 1.22593e-06 Final line search alpha, max atom move = 1 1.22593e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0122 | 1.0122 | 1.0122 | 0.0 | 70.66 Neigh | 0.23657 | 0.23657 | 0.23657 | 0.0 | 16.51 Comm | 0.058703 | 0.058703 | 0.058703 | 0.0 | 4.10 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.07 Other | | 0.1237 | | | 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: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 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 : 1482299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482299 -1318.4019 -1318.4019 2451.3029 -967.80546 1073.563 7248.1512 -1318.4019 0 1482300 -1318.4034 -1318.4034 -1617.4606 -2110.071 -1558.5373 -1183.7735 -1318.4034 0 1482400 -1318.4285 -1318.4285 40.968064 45.345711 37.916436 39.642044 -1318.4285 0 1482500 -1318.4288 -1318.4288 29.844601 -11.216652 63.951794 36.798661 -1318.4288 0 1482600 -1318.4288 -1318.4288 -8.16172 0.47397603 -13.759067 -11.200069 -1318.4288 0 1482700 -1318.4288 -1318.4288 0.33965345 -0.17930475 0.23407003 0.96419509 -1318.4288 0 1482800 -1318.4288 -1318.4288 0.04694485 0.058053951 0.1535282 -0.070747598 -1318.4288 0 1482900 -1318.4288 -1318.4288 0.00041167629 1.7956034e-05 0.00038289547 0.00083417736 -1318.4288 0 1483000 -1318.4288 -1318.4288 -2.9989252e-06 -2.2640163e-06 -3.3213772e-06 -3.4113822e-06 -1318.4288 0 1483014 -1318.4288 -1318.4288 5.1364807e-07 2.1266524e-06 1.4269411e-05 -1.4855119e-05 -1318.4288 0 Loop time of 1.17478 on 1 procs for 715 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.40193642 -1318.42884646 -1318.42884646 Force two-norm initial, final = 7.80313 2.11192e-08 Force max component initial, final = 7.35167 1.5067e-08 Final line search alpha, max atom move = 1 1.5067e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85246 | 0.85246 | 0.85246 | 0.0 | 72.56 Neigh | 0.16945 | 0.16945 | 0.16945 | 0.0 | 14.42 Comm | 0.047877 | 0.047877 | 0.047877 | 0.0 | 4.08 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.07 Other | | 0.1039 | | | 8.84 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 167 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 : 1483014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483014 -1318.0649 -1318.0649 1863.5662 -795.00336 796.66579 5589.036 -1318.0649 0 1483100 -1318.0809 -1318.0809 -32.579911 -60.570905 -28.645258 -8.5235688 -1318.0809 0 1483200 -1318.081 -1318.081 -2.0562371 -2.2465306 -0.70068276 -3.221498 -1318.081 0 1483300 -1318.081 -1318.081 -0.60585366 -1.7939658 -0.98564208 0.96204692 -1318.081 0 1483400 -1318.081 -1318.081 8.0443224 18.311062 12.891095 -7.0691903 -1318.081 0 1483500 -1318.081 -1318.081 0.0017859877 -0.20951091 -0.2452593 0.46012818 -1318.081 0 1483595 -1318.081 -1318.081 0.46065423 0.5026602 0.29279081 0.58651169 -1318.081 0 Loop time of 0.975313 on 1 procs for 581 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.06487392 -1318.08103321 -1318.08103321 Force two-norm initial, final = 6.01796 0.000878585 Force max component initial, final = 5.67043 0.000595046 Final line search alpha, max atom move = 1 0.000595046 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7012 | 0.7012 | 0.7012 | 0.0 | 71.89 Neigh | 0.14589 | 0.14589 | 0.14589 | 0.0 | 14.96 Comm | 0.040848 | 0.040848 | 0.040848 | 0.0 | 4.19 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.09 Other | | 0.08632 | | | 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: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 143 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 : 1483595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483595 -1317.8321 -1317.8321 1285.0109 -590.97682 553.91046 3892.0991 -1317.8321 0 1483600 -1317.8368 -1317.8368 -2943.1973 -3178.5277 -2011.3607 -3639.7037 -1317.8368 0 1483700 -1317.8399 -1317.8399 -125.26993 -111.58951 -324.65016 60.429886 -1317.8399 0 1483800 -1317.8399 -1317.8399 -1.6315095 7.279846 -7.0812851 -5.0930894 -1317.8399 0 1483900 -1317.8399 -1317.8399 -3.2356278 -3.1734728 -1.2345023 -5.2989083 -1317.8399 0 1484000 -1317.8399 -1317.8399 0.55597097 0.4892827 0.94799078 0.23063944 -1317.8399 0 1484100 -1317.8399 -1317.8399 0.47242517 0.74961359 0.56405654 0.10360536 -1317.8399 0 1484200 -1317.8399 -1317.8399 0.16138085 0.10215578 0.21222379 0.16976298 -1317.8399 0 1484300 -1317.8399 -1317.8399 -0.18136752 -0.14007962 -0.23170532 -0.17231761 -1317.8399 0 1484400 -1317.8399 -1317.8399 -0.0024914 -0.0074989779 0.0030543436 -0.0030295657 -1317.8399 0 1484500 -1317.8399 -1317.8399 -6.7770728e-07 6.5987055e-06 -9.7276752e-07 -7.6590598e-06 -1317.8399 0 1484568 -1317.8399 -1317.8399 -4.5974075e-06 -4.8420488e-05 1.4044975e-05 2.0583291e-05 -1317.8399 0 Loop time of 1.4176 on 1 procs for 973 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 = -1317.83208135 -1317.83991835 -1317.83991835 Force two-norm initial, final = 4.19267 5.54007e-08 Force max component initial, final = 3.94963 4.9145e-08 Final line search alpha, max atom move = 1 4.9145e-08 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1026 | 1.1026 | 1.1026 | 0.0 | 77.78 Neigh | 0.12805 | 0.12805 | 0.12805 | 0.0 | 9.03 Comm | 0.055968 | 0.055968 | 0.055968 | 0.0 | 3.95 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.02 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.08 Other | | 0.1295 | | | 9.14 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 131 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 : 1484568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484568 -1317.7049 -1317.7049 713.53017 -245.7211 285.54653 2100.7651 -1317.7049 0 1484600 -1317.7071 -1317.7071 -49.740605 -14.335391 -236.07564 101.18922 -1317.7071 0 1484700 -1317.7073 -1317.7073 -16.367115 -50.288582 11.309235 -10.121999 -1317.7073 0 1484800 -1317.7073 -1317.7073 -0.40991453 -0.42571243 -2.4603383 1.6563071 -1317.7073 0 1484900 -1317.7073 -1317.7073 0.059839454 0.11140188 -0.081267665 0.14938415 -1317.7073 0 1485000 -1317.7073 -1317.7073 0.022674261 -0.058097662 0.15392336 -0.02780292 -1317.7073 0 1485100 -1317.7073 -1317.7073 0.00019954149 -0.00067448937 0.00030156361 0.00097155023 -1317.7073 0 1485200 -1317.7073 -1317.7073 5.1282646e-07 5.742784e-07 5.9780079e-07 3.6640017e-07 -1317.7073 0 1485300 -1317.7073 -1317.7073 -3.001752e-09 -2.0388495e-08 -3.395963e-08 4.5342868e-08 -1317.7073 0 1485313 -1317.7073 -1317.7073 -1.3408906e-08 -5.3333186e-08 -1.5316344e-08 2.8422813e-08 -1317.7073 0 Loop time of 1.18792 on 1 procs for 745 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.70488846 -1317.70726957 -1317.70726957 Force two-norm initial, final = 2.25451 1.38253e-10 Force max component initial, final = 2.13215 5.41349e-11 Final line search alpha, max atom move = 1 5.41349e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90579 | 0.90579 | 0.90579 | 0.0 | 76.25 Neigh | 0.119 | 0.119 | 0.119 | 0.0 | 10.02 Comm | 0.048845 | 0.048845 | 0.048845 | 0.0 | 4.11 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.09 Other | | 0.1129 | | | 9.51 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: 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 = 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 : 1485313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485313 -1317.6829 -1317.6829 120.31849 -85.395561 52.716991 393.63403 -1317.6829 0 1485400 -1317.683 -1317.683 3.8641429 3.9652757 5.6597093 1.9674437 -1317.683 0 1485500 -1317.683 -1317.683 0.15992551 -0.022787536 0.87149642 -0.36893236 -1317.683 0 1485600 -1317.683 -1317.683 0.34471338 0.34505723 0.066877451 0.62220548 -1317.683 0 1485700 -1317.683 -1317.683 0.0072460466 -0.023070833 0.035249925 0.0095590477 -1317.683 0 1485752 -1317.683 -1317.683 4.6120561e-05 0.0084732713 0.010915964 -0.019250874 -1317.683 0 Loop time of 0.675159 on 1 procs for 439 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 = -1317.68289999 -1317.68298475 -1317.68298475 Force two-norm initial, final = 0.42857 2.44132e-05 Force max component initial, final = 0.399548 1.95401e-05 Final line search alpha, max atom move = 1 1.95401e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53577 | 0.53577 | 0.53577 | 0.0 | 79.35 Neigh | 0.047635 | 0.047635 | 0.047635 | 0.0 | 7.06 Comm | 0.026552 | 0.026552 | 0.026552 | 0.0 | 3.93 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.08 Other | | 0.06454 | | | 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: 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 = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485752 -1317.7663 -1317.7663 -448.94547 172.47202 -186.43864 -1332.8698 -1317.7663 0 1485800 -1317.7671 -1317.7671 -44.80994 96.158946 -122.36652 -108.22225 -1317.7671 0 1485900 -1317.7672 -1317.7672 -2.3539009 -1.6828341 -1.7343921 -3.6444764 -1317.7672 0 1486000 -1317.7672 -1317.7672 -0.18008181 -3.3963642 0.84870241 2.0074164 -1317.7672 0 1486100 -1317.7672 -1317.7672 -0.15511666 -0.120606 0.044210477 -0.38895447 -1317.7672 0 1486200 -1317.7672 -1317.7672 -0.0025691284 -0.0026320431 -0.00055152418 -0.004523818 -1317.7672 0 1486235 -1317.7672 -1317.7672 -3.5819809e-06 0.00033735185 0.00016316313 -0.00051126092 -1317.7672 0 Loop time of 0.766739 on 1 procs for 483 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.76626193 -1317.76718765 -1317.76718765 Force two-norm initial, final = 1.42801 2.28843e-06 Force max component initial, final = 1.35292 5.18951e-07 Final line search alpha, max atom move = 1 5.18951e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58021 | 0.58021 | 0.58021 | 0.0 | 75.67 Neigh | 0.085712 | 0.085712 | 0.085712 | 0.0 | 11.18 Comm | 0.030303 | 0.030303 | 0.030303 | 0.0 | 3.95 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.07 Other | | 0.06984 | | | 9.11 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: 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 = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486235 -1317.9547 -1317.9547 -937.1832 486.25283 -398.52511 -2899.2773 -1317.9547 0 1486300 -1317.9593 -1317.9593 -37.999328 -31.744158 -44.116544 -38.137283 -1317.9593 0 1486400 -1317.9594 -1317.9594 2.2419342 1.7013282 2.8901897 2.1342846 -1317.9594 0 1486500 -1317.9594 -1317.9594 1.6767439 1.8452011 3.1915423 -0.0065115867 -1317.9594 0 1486600 -1317.9594 -1317.9594 -0.0023954181 0.013183341 0.0079985704 -0.028368166 -1317.9594 0 1486700 -1317.9594 -1317.9594 0.037458941 -0.049897892 0.084275274 0.077999441 -1317.9594 0 1486711 -1317.9594 -1317.9594 0.0011760824 0.060370702 -0.009934043 -0.046908412 -1317.9594 0 Loop time of 0.83049 on 1 procs for 476 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 = -1317.95471924 -1317.95942477 -1317.95942477 Force two-norm initial, final = 3.12965 8.06211e-05 Force max component initial, final = 2.94272 6.12668e-05 Final line search alpha, max atom move = 1 6.12668e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59565 | 0.59565 | 0.59565 | 0.0 | 71.72 Neigh | 0.12608 | 0.12608 | 0.12608 | 0.0 | 15.18 Comm | 0.034574 | 0.034574 | 0.034574 | 0.0 | 4.16 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.09 Other | | 0.07333 | | | 8.83 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: 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 = 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 : 1486711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486711 -1318.2475 -1318.2475 -1486.3797 622.96638 -619.39071 -4462.7147 -1318.2475 0 1486800 -1318.2586 -1318.2586 -234.22491 7.6162046 -210.45593 -499.835 -1318.2586 0 1486900 -1318.2588 -1318.2588 -19.923217 -33.707582 -20.709309 -5.3527607 -1318.2588 0 1487000 -1318.2588 -1318.2588 -0.72204921 4.5410829 4.9949999 -11.70223 -1318.2588 0 1487100 -1318.2588 -1318.2588 -0.031850853 -2.3367069 3.5344138 -1.2932595 -1318.2588 0 1487198 -1318.2588 -1318.2588 0.0060363089 0.016227194 0.0058722231 -0.0039904905 -1318.2588 0 Loop time of 0.891288 on 1 procs for 487 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.24750378 -1318.2588416 -1318.2588416 Force two-norm initial, final = 4.79935 2.99992e-05 Force max component initial, final = 4.52905 1.64649e-05 Final line search alpha, max atom move = 1 1.64649e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61659 | 0.61659 | 0.61659 | 0.0 | 69.18 Neigh | 0.1617 | 0.1617 | 0.1617 | 0.0 | 18.14 Comm | 0.036537 | 0.036537 | 0.036537 | 0.0 | 4.10 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.07 Other | | 0.07573 | | | 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: 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 = 150 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 : 1487198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487198 -1318.6429 -1318.6429 -1960.6325 801.0283 -814.51441 -5868.4113 -1318.6429 0 1487200 -1318.6441 -1318.6441 -938.2958 -1536.6174 -1268.2951 -9.9749104 -1318.6441 0 1487300 -1318.663 -1318.663 -23.963783 13.4004 -42.253895 -43.037854 -1318.663 0 1487400 -1318.663 -1318.663 -0.97391547 15.0365 9.9609081 -27.919155 -1318.663 0 1487500 -1318.663 -1318.663 -54.319585 -33.855351 -66.22309 -62.880314 -1318.663 0 1487600 -1318.663 -1318.663 -1.3158718 -2.7243811 0.66439234 -1.8876267 -1318.663 0 1487700 -1318.663 -1318.663 0.19142597 0.32876766 0.5507186 -0.30520836 -1318.663 0 1487800 -1318.663 -1318.663 0.096955172 0.075978503 -0.16950548 0.38439249 -1318.663 0 1487900 -1318.663 -1318.663 -0.012532952 -0.017638683 0.0063974689 -0.026357641 -1318.663 0 1488000 -1318.663 -1318.663 0.00017702888 7.3706245e-05 0.00023665478 0.00022072561 -1318.663 0 1488100 -1318.663 -1318.663 3.3675239e-07 1.1891152e-05 -1.2324092e-05 1.4431967e-06 -1318.663 0 1488175 -1318.663 -1318.663 1.3693008e-07 -3.3094325e-07 1.8139151e-07 5.60342e-07 -1318.663 0 Loop time of 2.19703 on 1 procs for 977 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 = -1318.64285252 -1318.66303669 -1318.66303669 Force two-norm initial, final = 6.31248 7.10067e-10 Force max component initial, final = 5.95452 5.68574e-10 Final line search alpha, max atom move = 1 5.68574e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6943 | 1.6943 | 1.6943 | 0.0 | 77.12 Neigh | 0.20978 | 0.20978 | 0.20978 | 0.0 | 9.55 Comm | 0.074502 | 0.074502 | 0.074502 | 0.0 | 3.39 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.07 Other | | 0.2167 | | | 9.86 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: 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 = 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 : 1488175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488175 -1319.1345 -1319.1345 -2391.3551 997.27961 -1021.6828 -7149.6622 -1319.1345 0 1488200 -1319.1621 -1319.1621 -1414.3819 -908.67264 -671.61683 -2662.8563 -1319.1621 0 1488300 -1319.1648 -1319.1648 18.866859 22.870879 34.082059 -0.35236082 -1319.1648 0 1488400 -1319.165 -1319.165 21.460106 -1.4921149 -1.440886 67.313318 -1319.165 0 1488500 -1319.165 -1319.165 -2.5727893 -4.2866061 -0.89077569 -2.5409862 -1319.165 0 1488600 -1319.165 -1319.165 -1.04666 -0.05179839 -0.97024541 -2.1179361 -1319.165 0 1488700 -1319.165 -1319.165 -0.032434501 0.018942794 -0.090014204 -0.026232093 -1319.165 0 1488800 -1319.165 -1319.165 -0.017044339 -0.039834137 0.012643858 -0.023942738 -1319.165 0 1488900 -1319.165 -1319.165 -0.002885777 -0.0026088633 -0.002871952 -0.0031765156 -1319.165 0 1489000 -1319.165 -1319.165 -2.1513903e-05 -1.5482764e-05 -2.0947722e-05 -2.8111224e-05 -1319.165 0 1489100 -1319.165 -1319.165 -1.0064001e-07 -1.6004254e-07 1.6162168e-07 -3.0349916e-07 -1319.165 0 1489158 -1319.165 -1319.165 -8.4291587e-08 -7.5239464e-08 -1.9477559e-07 1.714029e-08 -1319.165 0 Loop time of 1.97828 on 1 procs for 983 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.13450342 -1319.16495557 -1319.16495557 Force two-norm initial, final = 7.69752 2.1723e-10 Force max component initial, final = 7.25279 1.97533e-10 Final line search alpha, max atom move = 1 1.97533e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4765 | 1.4765 | 1.4765 | 0.0 | 74.63 Neigh | 0.23594 | 0.23594 | 0.23594 | 0.0 | 11.93 Comm | 0.083277 | 0.083277 | 0.083277 | 0.0 | 4.21 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.07 Other | | 0.181 | | | 9.15 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: 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 = 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 : 1489158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489158 -1319.708 -1319.708 -2730.7919 1194.0634 -1248.0601 -8138.3789 -1319.708 0 1489200 -1319.7459 -1319.7459 -209.65374 -1405.1299 779.16989 -3.0012321 -1319.7459 0 1489300 -1319.7482 -1319.7482 -6.2566733 -15.757502 -33.632761 30.620242 -1319.7482 0 1489400 -1319.7483 -1319.7483 -7.5447762 -15.079488 6.0411106 -13.595951 -1319.7483 0 1489500 -1319.7483 -1319.7483 -4.9696416 -11.218295 10.341761 -14.03239 -1319.7483 0 1489600 -1319.7483 -1319.7483 -1.0201091 -2.0832829 -0.56593 -0.41111457 -1319.7483 0 1489700 -1319.7483 -1319.7483 -1.2317951 -0.40048739 -1.9207464 -1.3741514 -1319.7483 0 1489789 -1319.7483 -1319.7483 0.20628323 0.072261949 0.39774719 0.14884055 -1319.7483 0 Loop time of 1.25961 on 1 procs for 631 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.70801671 -1319.74828003 -1319.74828003 Force two-norm initial, final = 8.78426 0.000582321 Force max component initial, final = 8.25329 0.000403248 Final line search alpha, max atom move = 1 0.000403248 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8985 | 0.8985 | 0.8985 | 0.0 | 71.33 Neigh | 0.20223 | 0.20223 | 0.20223 | 0.0 | 16.06 Comm | 0.056564 | 0.056564 | 0.056564 | 0.0 | 4.49 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.07 Other | | 0.1013 | | | 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: 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 = 180 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 : 1489789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489789 -1320.3352 -1320.3352 -3002.7862 1261.832 -1458.7732 -8811.4174 -1320.3352 0 1489800 -1320.3727 -1320.3727 -1777.6995 -1881.6602 -2032.3629 -1419.0754 -1320.3727 0 1489900 -1320.3821 -1320.3821 -28.582616 29.476219 -139.71202 24.487956 -1320.3821 0 1490000 -1320.3822 -1320.3822 -26.86417 -24.860857 13.352861 -69.084513 -1320.3822 0 1490100 -1320.3822 -1320.3822 0.24519226 -7.7794323 -5.9230089 14.438018 -1320.3822 0 1490200 -1320.3822 -1320.3822 -1.7559862 -2.2918399 0.62069137 -3.5968099 -1320.3822 0 1490300 -1320.3822 -1320.3822 -0.098622035 -0.1963004 0.013609904 -0.11317561 -1320.3822 0 1490400 -1320.3822 -1320.3822 -0.29694402 -0.076551772 -0.3176969 -0.49658338 -1320.3822 0 1490500 -1320.3822 -1320.3822 -0.029224863 0.0055253489 -0.046014842 -0.047185097 -1320.3822 0 1490600 -1320.3822 -1320.3822 0.11566654 0.44556921 0.31739858 -0.41596816 -1320.3822 0 1490700 -1320.3822 -1320.3822 0.0047972496 0.015899251 -0.022323444 0.020815942 -1320.3822 0 1490800 -1320.3822 -1320.3822 3.5110981e-05 0.00031047487 -0.00019174221 -1.3399721e-05 -1320.3822 0 1490900 -1320.3822 -1320.3822 -5.6770691e-06 -5.8546541e-06 -5.7755565e-06 -5.4009967e-06 -1320.3822 0 1490939 -1320.3822 -1320.3822 -1.5169366e-07 -2.1410226e-07 -1.8432403e-07 -5.6654684e-08 -1320.3822 0 Loop time of 2.06976 on 1 procs for 1150 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 = -1320.33522903 -1320.38221099 -1320.38221099 Force two-norm initial, final = 9.51501 3.45915e-10 Force max component initial, final = 8.93282 2.16947e-10 Final line search alpha, max atom move = 1 2.16947e-10 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5142 | 1.5142 | 1.5142 | 0.0 | 73.16 Neigh | 0.28643 | 0.28643 | 0.28643 | 0.0 | 13.84 Comm | 0.078506 | 0.078506 | 0.078506 | 0.0 | 3.79 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.02 Modify | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.08 Other | | 0.1887 | | | 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 218 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 : 1490939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490939 -1320.9638 -1320.9638 -2867.7115 1417.4604 -1564.133 -8456.4621 -1320.9638 0 1491000 -1321.0076 -1321.0076 69.020825 -146.04161 44.71257 308.39152 -1321.0076 0 1491100 -1321.0088 -1321.0088 -14.173081 123.84645 -91.072988 -75.292706 -1321.0088 0 1491200 -1321.0088 -1321.0088 -10.642552 -6.1490654 -11.639796 -14.138794 -1321.0088 0 1491300 -1321.0088 -1321.0088 -0.3647902 -0.71808963 0.51235825 -0.8886392 -1321.0088 0 1491400 -1321.0088 -1321.0088 -0.46908089 -0.14814645 -0.22730996 -1.0317863 -1321.0088 0 1491500 -1321.0088 -1321.0088 0.27319405 0.73055184 0.0400754 0.048954907 -1321.0088 0 1491600 -1321.0088 -1321.0088 0.029671538 0.13527725 -0.11458868 0.068326051 -1321.0088 0 1491700 -1321.0088 -1321.0088 -0.082917815 0.4207369 -0.3860606 -0.28342974 -1321.0088 0 1491800 -1321.0088 -1321.0088 0.0041512972 0.0057823333 0.0048330524 0.0018385058 -1321.0088 0 1491900 -1321.0088 -1321.0088 2.9092492e-05 1.9564075e-05 1.2654031e-05 5.5059369e-05 -1321.0088 0 1491969 -1321.0088 -1321.0088 1.9415442e-06 2.0827716e-06 1.3632367e-06 2.3786244e-06 -1321.0088 0 Loop time of 2.60046 on 1 procs for 1030 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.96380039 -1321.00881414 -1321.00881414 Force two-norm initial, final = 9.20472 7.82589e-09 Force max component initial, final = 8.56987 2.41068e-09 Final line search alpha, max atom move = 1 2.41068e-09 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0427 | 2.0427 | 2.0427 | 0.0 | 78.55 Neigh | 0.21151 | 0.21151 | 0.21151 | 0.0 | 8.13 Comm | 0.11225 | 0.11225 | 0.11225 | 0.0 | 4.32 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.01 Modify | 0.028347 | 0.028347 | 0.028347 | 0.0 | 1.09 Other | | 0.2053 | | | 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: 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 = 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 : 1491969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491969 -1321.507 -1321.507 -2477.9767 1428.4341 -1602.7503 -7259.6138 -1321.507 0 1492000 -1321.5373 -1321.5373 -751.51067 345.13843 -2247.2146 -352.45588 -1321.5373 0 1492100 -1321.5397 -1321.5397 -52.601925 -57.631817 9.1170323 -109.29099 -1321.5397 0 1492200 -1321.5397 -1321.5397 -2.679535 6.4595175 30.353209 -44.851332 -1321.5397 0 1492300 -1321.5397 -1321.5397 4.7202303 -0.97356118 -1.3615327 16.495785 -1321.5397 0 1492400 -1321.5397 -1321.5397 -4.8846697 -0.80891385 -10.078547 -3.7665484 -1321.5397 0 1492500 -1321.5397 -1321.5397 0.95164414 1.8973079 1.4298483 -0.47222383 -1321.5397 0 1492600 -1321.5397 -1321.5397 -0.16080408 -0.038708293 -0.4149893 -0.028714657 -1321.5397 0 1492700 -1321.5397 -1321.5397 -0.028483626 -0.034766779 -0.020547396 -0.030136702 -1321.5397 0 1492738 -1321.5397 -1321.5397 -0.0259711 -0.061343733 0.027676572 -0.044246139 -1321.5397 0 Loop time of 1.92263 on 1 procs for 769 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 = -1321.50699697 -1321.53973536 -1321.53973536 Force two-norm initial, final = 7.98312 8.44381e-05 Force max component initial, final = 7.35448 6.21169e-05 Final line search alpha, max atom move = 1 6.21169e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3205 | 1.3205 | 1.3205 | 0.0 | 68.68 Neigh | 0.39124 | 0.39124 | 0.39124 | 0.0 | 20.35 Comm | 0.071421 | 0.071421 | 0.071421 | 0.0 | 3.71 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.06 Other | | 0.1381 | | | 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: 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 = 240 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 : 1492738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492738 -1321.8495 -1321.8495 -1482.9535 1451.054 -1471.3672 -4428.5472 -1321.8495 0 1492800 -1321.8616 -1321.8616 118.7114 182.12938 303.45565 -129.45084 -1321.8616 0 1492900 -1321.8619 -1321.8619 -15.397782 27.778948 -19.428928 -54.543366 -1321.8619 0 1493000 -1321.8619 -1321.8619 6.5293313 4.119238 10.164772 5.3039838 -1321.8619 0 1493100 -1321.8619 -1321.8619 -0.64619322 -2.0052562 0.01427276 0.052403773 -1321.8619 0 1493200 -1321.8619 -1321.8619 -0.018958565 -0.10914489 0.0081709024 0.044098293 -1321.8619 0 1493300 -1321.8619 -1321.8619 -0.0017954102 0.0014264005 0.001169444 -0.007982075 -1321.8619 0 1493400 -1321.8619 -1321.8619 -0.00012607339 -0.00014587128 0.00033045789 -0.00056280676 -1321.8619 0 1493476 -1321.8619 -1321.8619 5.4585633e-06 -5.8293991e-05 -4.2526851e-05 0.00011719653 -1321.8619 0 Loop time of 1.37569 on 1 procs for 738 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.84949154 -1321.861913 -1321.861913 Force two-norm initial, final = 5.13883 1.55039e-07 Force max component initial, final = 4.48514 1.187e-07 Final line search alpha, max atom move = 1 1.187e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9974 | 0.9974 | 0.9974 | 0.0 | 72.50 Neigh | 0.18741 | 0.18741 | 0.18741 | 0.0 | 13.62 Comm | 0.062423 | 0.062423 | 0.062423 | 0.0 | 4.54 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.07 Other | | 0.1273 | | | 9.26 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: 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 = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493476 -1321.873 -1321.873 -49.399385 1308.7532 -1206.8062 -250.14515 -1321.873 0 1493500 -1321.8732 -1321.8732 -15.460572 -36.120473 8.3738234 -18.635066 -1321.8732 0 1493600 -1321.8732 -1321.8732 1.2317596 -4.4301686 4.1377861 3.9876611 -1321.8732 0 1493700 -1321.8732 -1321.8732 0.28655883 -0.033092834 -0.042302877 0.93507219 -1321.8732 0 1493800 -1321.8732 -1321.8732 -0.047680388 0.083480748 -0.28142665 0.05490474 -1321.8732 0 1493900 -1321.8732 -1321.8732 -0.0025600895 0.008326113 -0.0053665927 -0.010639789 -1321.8732 0 1494000 -1321.8732 -1321.8732 -0.0023706893 -0.002917214 -0.0021652461 -0.0020296078 -1321.8732 0 1494007 -1321.8732 -1321.8732 0.00060320505 -0.00024698899 0.003092081 -0.0010354769 -1321.8732 0 Loop time of 0.808825 on 1 procs for 531 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 = -1321.87304911 -1321.87320911 -1321.87320911 Force two-norm initial, final = 1.82202 3.58747e-06 Force max component initial, final = 1.32526 3.13136e-06 Final line search alpha, max atom move = 1 3.13136e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64951 | 0.64951 | 0.64951 | 0.0 | 80.30 Neigh | 0.049473 | 0.049473 | 0.049473 | 0.0 | 6.12 Comm | 0.03101 | 0.03101 | 0.03101 | 0.0 | 3.83 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.08 Other | | 0.078 | | | 9.64 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 = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494007 -1321.5258 -1321.5258 1713.3478 1074.6377 -758.97778 4824.3835 -1321.5258 0 1494100 -1321.5387 -1321.5387 -1.9805919 -12.196002 12.215736 -5.9615106 -1321.5387 0 1494200 -1321.5389 -1321.5389 -12.289596 -22.88028 -10.109655 -3.8788523 -1321.5389 0 1494300 -1321.5389 -1321.5389 0.61431418 0.83820641 1.7497222 -0.7449861 -1321.5389 0 1494400 -1321.5389 -1321.5389 0.2300934 0.40092038 -0.1350546 0.42441441 -1321.5389 0 1494500 -1321.5389 -1321.5389 0.023998779 0.021025581 0.0041530444 0.046817712 -1321.5389 0 1494600 -1321.5389 -1321.5389 0.10187099 0.16713308 0.30268077 -0.16420087 -1321.5389 0 1494700 -1321.5389 -1321.5389 0.016162786 0.029960834 -0.011815161 0.030342685 -1321.5389 0 1494800 -1321.5389 -1321.5389 0.0003173591 -0.0088478096 0.011627442 -0.0018275549 -1321.5389 0 1494900 -1321.5389 -1321.5389 2.0780135e-05 9.3338674e-05 5.8468717e-05 -8.9466985e-05 -1321.5389 0 1494983 -1321.5389 -1321.5389 2.8099367e-07 2.283871e-07 4.8408842e-07 1.3050548e-07 -1321.5389 0 Loop time of 1.55196 on 1 procs for 976 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 = -1321.52579555 -1321.53887632 -1321.53887632 Force two-norm initial, final = 5.28106 6.07506e-10 Force max component initial, final = 4.88522 4.90302e-10 Final line search alpha, max atom move = 1 4.90302e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.213 | 1.213 | 1.213 | 0.0 | 78.16 Neigh | 0.13071 | 0.13071 | 0.13071 | 0.0 | 8.42 Comm | 0.061374 | 0.061374 | 0.061374 | 0.0 | 3.95 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.08 Other | | 0.1453 | | | 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: 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 = 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 : 1494983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494983 -1320.8668 -1320.8668 3285.2823 663.17368 -242.52875 9435.2021 -1320.8668 0 1495000 -1320.9093 -1320.9093 319.58505 216.71214 812.78436 -70.741331 -1320.9093 0 1495100 -1320.9146 -1320.9146 -18.232325 -36.254976 -58.405856 39.963856 -1320.9146 0 1495200 -1320.9146 -1320.9146 -0.50725984 -4.4483786 -11.429256 14.355855 -1320.9146 0 1495300 -1320.9146 -1320.9146 1.625621 1.9647014 0.75625053 2.1559112 -1320.9146 0 1495400 -1320.9146 -1320.9146 0.50754269 1.8381658 -0.99660777 0.68107002 -1320.9146 0 1495500 -1320.9146 -1320.9146 1.5967768 1.0479976 -0.23951248 3.9818454 -1320.9146 0 1495564 -1320.9146 -1320.9146 0.13495327 0.25168233 -0.34928612 0.5024636 -1320.9146 0 Loop time of 1.12973 on 1 procs for 581 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.86682043 -1320.91464383 -1320.91464383 Force two-norm initial, final = 10.0241 0.000696002 Force max component initial, final = 9.55583 0.00050885 Final line search alpha, max atom move = 1 0.00050885 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74967 | 0.74967 | 0.74967 | 0.0 | 66.36 Neigh | 0.23522 | 0.23522 | 0.23522 | 0.0 | 20.82 Comm | 0.049096 | 0.049096 | 0.049096 | 0.0 | 4.35 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.08 Other | | 0.09466 | | | 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: 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 = 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 : 1495564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495564 -1320.0318 -1320.0318 4332.0369 126.84673 149.56453 12719.699 -1320.0318 0 1495600 -1320.1082 -1320.1082 -110.54786 192.84845 873.35159 -1397.8436 -1320.1082 0 1495700 -1320.1141 -1320.1141 -45.137474 -74.182906 -15.995211 -45.234304 -1320.1141 0 1495800 -1320.1141 -1320.1141 -1.4994964 -0.3720569 -3.5075477 -0.6188846 -1320.1141 0 1495900 -1320.1142 -1320.1142 -1.262447 -3.8089795 1.0912463 -1.0696077 -1320.1142 0 1496000 -1320.1142 -1320.1142 0.2750915 3.2989691 -0.99427974 -1.4794149 -1320.1142 0 1496075 -1320.1142 -1320.1142 0.052804482 0.047336664 0.048350928 0.062725854 -1320.1142 0 Loop time of 1.00219 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 = -1320.03176106 -1320.1141506 -1320.1141506 Force two-norm initial, final = 13.4684 0.000128333 Force max component initial, final = 12.8865 6.35436e-05 Final line search alpha, max atom move = 1 6.35436e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66963 | 0.66963 | 0.66963 | 0.0 | 66.82 Neigh | 0.20314 | 0.20314 | 0.20314 | 0.0 | 20.27 Comm | 0.042703 | 0.042703 | 0.042703 | 0.0 | 4.26 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.08 Other | | 0.08578 | | | 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: 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 = 182 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 : 1496075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496075 -1319.1517 -1319.1517 4732.6789 -306.74412 373.03076 14131.75 -1319.1517 0 1496100 -1319.2412 -1319.2412 -914.00316 -2960.5607 -1068.2693 1286.8205 -1319.2412 0 1496200 -1319.2504 -1319.2504 41.819648 -66.129199 -327.44983 519.03798 -1319.2504 0 1496300 -1319.2506 -1319.2506 -4.1854965 0.26241846 -9.0128891 -3.806019 -1319.2506 0 1496400 -1319.2506 -1319.2506 11.593909 51.06415 -43.331401 27.048978 -1319.2506 0 1496500 -1319.2506 -1319.2506 0.1390157 -0.42722293 -0.12478971 0.96905975 -1319.2506 0 1496600 -1319.2506 -1319.2506 0.12882677 -0.06300116 0.14708094 0.30240052 -1319.2506 0 1496700 -1319.2506 -1319.2506 0.076347665 -0.027555391 0.22214107 0.034457311 -1319.2506 0 1496800 -1319.2506 -1319.2506 -0.0027588319 0.030297327 -0.039620374 0.0010465517 -1319.2506 0 1496900 -1319.2506 -1319.2506 1.7022577e-08 1.3220955e-06 -1.0518082e-06 -2.1921954e-07 -1319.2506 0 1496933 -1319.2506 -1319.2506 2.937464e-09 -4.9044615e-08 -6.4701224e-08 1.2255823e-07 -1319.2506 0 Loop time of 1.64949 on 1 procs for 858 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.15171613 -1319.25062643 -1319.25062643 Force two-norm initial, final = 14.9669 3.22029e-10 Force max component initial, final = 14.3235 1.24212e-10 Final line search alpha, max atom move = 1 1.24212e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1915 | 1.1915 | 1.1915 | 0.0 | 72.23 Neigh | 0.22963 | 0.22963 | 0.22963 | 0.0 | 13.92 Comm | 0.068249 | 0.068249 | 0.068249 | 0.0 | 4.14 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.02 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.08 Other | | 0.1585 | | | 9.61 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 = 205 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 : 1496933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496933 -1318.3077 -1318.3077 4708.1943 -566.18699 479.01429 14211.756 -1318.3077 0 1497000 -1318.4032 -1318.4032 267.98052 -208.62828 228.91817 783.65167 -1318.4032 0 1497100 -1318.4056 -1318.4056 4.0162766 -1.7256991 4.9025969 8.871932 -1318.4056 0 1497200 -1318.4056 -1318.4056 7.5777947 10.449014 4.9238978 7.3604728 -1318.4056 0 1497300 -1318.4056 -1318.4056 0.63792543 -0.25483639 0.83410519 1.3345075 -1318.4056 0 1497400 -1318.4056 -1318.4056 0.61635087 0.80701282 0.42319693 0.61884286 -1318.4056 0 1497457 -1318.4056 -1318.4056 -0.59757236 -0.78636303 -0.74309171 -0.26326235 -1318.4056 0 Loop time of 0.974022 on 1 procs for 524 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.30773076 -1318.40560104 -1318.40560104 Force two-norm initial, final = 15.0514 0.00113615 Force max component initial, final = 14.4117 0.000797916 Final line search alpha, max atom move = 1 0.000797916 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66881 | 0.66881 | 0.66881 | 0.0 | 68.66 Neigh | 0.17949 | 0.17949 | 0.17949 | 0.0 | 18.43 Comm | 0.040438 | 0.040438 | 0.040438 | 0.0 | 4.15 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.06 Other | | 0.0845 | | | 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: 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 = 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 : 1497457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497457 -1317.5432 -1317.5432 4367.3432 -739.96163 517.09503 13324.896 -1317.5432 0 1497500 -1317.6247 -1317.6247 -490.39174 -790.18681 -648.46865 -32.519747 -1317.6247 0 1497600 -1317.6286 -1317.6286 -22.481945 12.417753 5.9388646 -85.802451 -1317.6286 0 1497700 -1317.6287 -1317.6287 -8.4532726 -20.817477 -3.9084642 -0.63387692 -1317.6287 0 1497800 -1317.6287 -1317.6287 8.8007562 -5.0578565 17.969146 13.490979 -1317.6287 0 1497900 -1317.6287 -1317.6287 -1.5104566 -1.1726206 -2.4408288 -0.91792036 -1317.6287 0 1498000 -1317.6287 -1317.6287 -0.43832383 -0.43461885 -0.17109331 -0.70925934 -1317.6287 0 1498100 -1317.6287 -1317.6287 -0.70093438 0.90870094 -0.95445067 -2.0570534 -1317.6287 0 1498200 -1317.6287 -1317.6287 -0.13301142 -0.12990139 0.070420189 -0.33955308 -1317.6287 0 1498239 -1317.6287 -1317.6287 0.22344196 0.2317629 0.55669005 -0.11812708 -1317.6287 0 Loop time of 1.50062 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 = -1317.54316303 -1317.62868879 -1317.62868879 Force two-norm initial, final = 14.1156 0.000670458 Force max component initial, final = 13.5192 0.000565051 Final line search alpha, max atom move = 1 0.000565051 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.03 | 1.03 | 1.03 | 0.0 | 68.64 Neigh | 0.27111 | 0.27111 | 0.27111 | 0.0 | 18.07 Comm | 0.06366 | 0.06366 | 0.06366 | 0.0 | 4.24 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.08 Other | | 0.1344 | | | 8.96 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: 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 = 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 : 1498239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498239 -1316.8789 -1316.8789 3870.9302 -804.2083 458.0213 11958.978 -1316.8789 0 1498300 -1316.9441 -1316.9441 178.51074 497.34757 670.29964 -632.11499 -1316.9441 0 1498400 -1316.947 -1316.947 19.052691 12.402949 50.050499 -5.2953758 -1316.947 0 1498500 -1316.947 -1316.947 -2.7794959 -2.4462573 9.7429925 -15.635223 -1316.947 0 1498600 -1316.947 -1316.947 0.11285638 0.076924558 0.030464997 0.23117959 -1316.947 0 1498700 -1316.947 -1316.947 0.064653821 -0.21727543 -0.4265091 0.83774599 -1316.947 0 1498800 -1316.947 -1316.947 0.32424911 0.29813129 0.63883145 0.035784591 -1316.947 0 1498900 -1316.947 -1316.947 -0.10398546 -0.089186169 -0.19712258 -0.025647639 -1316.947 0 1499000 -1316.947 -1316.947 0.027887319 0.029121704 0.02772531 0.026814943 -1316.947 0 1499100 -1316.947 -1316.947 -0.00021222645 -0.00037223045 -0.00014997799 -0.00011447092 -1316.947 0 1499200 -1316.947 -1316.947 1.6164107e-07 9.6559504e-08 1.6794046e-07 2.2042326e-07 -1316.947 0 1499252 -1316.947 -1316.947 -1.6220549e-07 -1.4499085e-07 -2.2856427e-07 -1.1306135e-07 -1316.947 0 Loop time of 1.75345 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.87889006 -1316.94701214 -1316.94701214 Force two-norm initial, final = 12.6638 3.14482e-10 Force max component initial, final = 12.1393 2.32103e-10 Final line search alpha, max atom move = 1 2.32103e-10 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3118 | 1.3118 | 1.3118 | 0.0 | 74.81 Neigh | 0.20536 | 0.20536 | 0.20536 | 0.0 | 11.71 Comm | 0.070595 | 0.070595 | 0.070595 | 0.0 | 4.03 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.02 Modify | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 0.08 Other | | 0.164 | | | 9.35 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: 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 = 199 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 : 1499252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499252 -1316.32 -1316.32 3219.9803 -855.84197 405.69947 10110.083 -1316.32 0 1499300 -1316.368 -1316.368 -662.5184 -161.59216 -828.3363 -997.62676 -1316.368 0 1499400 -1316.3696 -1316.3696 0.058107013 52.806664 -59.0396 6.4072578 -1316.3696 0 1499500 -1316.3696 -1316.3696 0.71758929 2.4405051 0.88760748 -1.1753447 -1316.3696 0 1499600 -1316.3697 -1316.3697 0.012236008 -0.11546234 -0.45833059 0.61050096 -1316.3697 0 1499700 -1316.3697 -1316.3697 -0.22562595 -0.2313395 -0.20625356 -0.2392848 -1316.3697 0 1499752 -1316.3697 -1316.3697 -4.7640082e-05 -0.016628583 0.014861538 0.0016241253 -1316.3697 0 Loop time of 0.982944 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 = -1316.31995103 -1316.36965118 -1316.36965118 Force two-norm initial, final = 10.7241 2.28952e-05 Force max component initial, final = 10.2671 1.68943e-05 Final line search alpha, max atom move = 1 1.68943e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64707 | 0.64707 | 0.64707 | 0.0 | 65.83 Neigh | 0.21109 | 0.21109 | 0.21109 | 0.0 | 21.48 Comm | 0.041929 | 0.041929 | 0.041929 | 0.0 | 4.27 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.07 Other | | 0.08202 | | | 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: 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 = 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 : 1499752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499752 -1315.8644 -1315.8644 2627.9329 -770.00292 359.61834 8294.1834 -1315.8644 0 1499800 -1315.8973 -1315.8973 411.08122 613.87631 302.41515 316.95219 -1315.8973 0 1499900 -1315.8982 -1315.8982 -21.197235 -22.954169 13.937352 -54.574887 -1315.8982 0 1500000 -1315.8982 -1315.8982 -1.0213949 -2.2125857 -1.0718262 0.22022711 -1315.8982 0 1500100 -1315.8982 -1315.8982 1.144547 1.8945265 1.0407269 0.4983875 -1315.8982 0 1500200 -1315.8982 -1315.8982 -0.39530573 -0.48830656 -0.45011713 -0.24749349 -1315.8982 0 1500300 -1315.8982 -1315.8982 -0.019516844 -0.019713161 0.0023247618 -0.041162133 -1315.8982 0 1500400 -1315.8982 -1315.8982 0.0021265287 0.011917455 0.0042751331 -0.0098130019 -1315.8982 0 1500435 -1315.8982 -1315.8982 -0.034737081 -0.072359475 -0.02831558 -0.0035361871 -1315.8982 0 Loop time of 1.18219 on 1 procs for 683 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 = -1315.86443963 -1315.89820225 -1315.89820225 Force two-norm initial, final = 8.80247 8.12415e-05 Force max component initial, final = 8.42629 7.35388e-05 Final line search alpha, max atom move = 1 7.35388e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86394 | 0.86394 | 0.86394 | 0.0 | 73.08 Neigh | 0.16035 | 0.16035 | 0.16035 | 0.0 | 13.56 Comm | 0.048801 | 0.048801 | 0.048801 | 0.0 | 4.13 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.09 Other | | 0.1078 | | | 9.12 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: 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 = 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 : 1500435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500435 -1315.51 -1315.51 2065.0706 -582.45653 269.97393 6507.6944 -1315.51 0 1500500 -1315.5303 -1315.5303 473.54017 689.44431 -93.333443 824.50965 -1315.5303 0 1500600 -1315.5308 -1315.5308 -13.022271 -13.646139 -20.51179 -4.9088844 -1315.5308 0 1500700 -1315.5308 -1315.5308 2.5415697 3.2297269 -0.79526293 5.1902451 -1315.5308 0 1500800 -1315.5308 -1315.5308 4.135022 6.2579461 4.1183481 2.0287719 -1315.5308 0 1500900 -1315.5308 -1315.5308 0.024167939 -0.025456891 0.32466483 -0.22670412 -1315.5308 0 1501000 -1315.5308 -1315.5308 -0.047497382 0.26431549 -0.009972912 -0.39683473 -1315.5308 0 1501100 -1315.5308 -1315.5308 -0.029988208 -0.010186014 0.022170612 -0.10194922 -1315.5308 0 1501200 -1315.5308 -1315.5308 -0.0041055004 0.0073550395 -0.020418309 0.00074676805 -1315.5308 0 1501300 -1315.5308 -1315.5308 -6.8312498e-06 -2.9551669e-05 -1.5807913e-05 2.4865832e-05 -1315.5308 0 1501400 -1315.5308 -1315.5308 1.2554251e-06 9.5900573e-07 1.0528119e-06 1.7544577e-06 -1315.5308 0 1501473 -1315.5308 -1315.5308 -2.2240693e-08 -9.6104731e-09 -1.8447188e-08 -3.8664418e-08 -1315.5308 0 Loop time of 1.7614 on 1 procs for 1038 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 = -1315.50995335 -1315.53084464 -1315.53084464 Force two-norm initial, final = 6.89972 5.01782e-11 Force max component initial, final = 6.6135 3.92931e-11 Final line search alpha, max atom move = 1 3.92931e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3492 | 1.3492 | 1.3492 | 0.0 | 76.60 Neigh | 0.17137 | 0.17137 | 0.17137 | 0.0 | 9.73 Comm | 0.069625 | 0.069625 | 0.069625 | 0.0 | 3.95 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.02 Modify | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.09 Other | | 0.1693 | | | 9.61 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: 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 = 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 : 1501473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501473 -1315.2542 -1315.2542 1444.7469 -518.23886 173.11717 4679.3623 -1315.2542 0 1501500 -1315.2644 -1315.2644 287.03063 432.25295 590.3666 -161.52766 -1315.2644 0 1501600 -1315.2651 -1315.2651 -9.2295977 -14.919867 -4.2710475 -8.4978782 -1315.2651 0 1501700 -1315.2651 -1315.2651 5.8345884 1.5273672 4.7132952 11.263103 -1315.2651 0 1501800 -1315.2651 -1315.2651 2.2743244 -0.98021751 -2.8148164 10.618007 -1315.2651 0 1501900 -1315.2651 -1315.2651 0.31803458 0.42994308 0.1684576 0.35570306 -1315.2651 0 1502000 -1315.2651 -1315.2651 -0.0093272271 0.021232756 0.078226523 -0.12744096 -1315.2651 0 1502042 -1315.2651 -1315.2651 -0.044149748 -0.089152597 0.096012767 -0.13930941 -1315.2651 0 Loop time of 0.904564 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 = -1315.25416687 -1315.26514855 -1315.26514855 Force two-norm initial, final = 4.96997 0.000211725 Force max component initial, final = 4.75669 0.000141611 Final line search alpha, max atom move = 1 0.000141611 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64839 | 0.64839 | 0.64839 | 0.0 | 71.68 Neigh | 0.14094 | 0.14094 | 0.14094 | 0.0 | 15.58 Comm | 0.038242 | 0.038242 | 0.038242 | 0.0 | 4.23 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.09 Other | | 0.07606 | | | 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: 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 = 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 : 1502042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502042 -1315.0939 -1315.0939 909.07748 -324.53694 120.09046 2931.6789 -1315.0939 0 1502100 -1315.0981 -1315.0981 0.56341138 2.1480005 12.513199 -12.970966 -1315.0981 0 1502200 -1315.0982 -1315.0982 9.1691057 -0.41819511 18.641574 9.2839384 -1315.0982 0 1502300 -1315.0982 -1315.0982 -1.10314 -2.2819733 0.68893582 -1.7163826 -1315.0982 0 1502400 -1315.0982 -1315.0982 0.010471131 0.026861754 -0.10622271 0.11077435 -1315.0982 0 1502457 -1315.0982 -1315.0982 -0.16255055 -0.11817552 -0.15609979 -0.21337633 -1315.0982 0 Loop time of 0.74609 on 1 procs for 415 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.09387917 -1315.09824448 -1315.09824448 Force two-norm initial, final = 3.11322 0.000439599 Force max component initial, final = 2.98069 0.000216944 Final line search alpha, max atom move = 1 0.000216944 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51016 | 0.51016 | 0.51016 | 0.0 | 68.38 Neigh | 0.14012 | 0.14012 | 0.14012 | 0.0 | 18.78 Comm | 0.031317 | 0.031317 | 0.031317 | 0.0 | 4.20 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.08 Other | | 0.0638 | | | 8.55 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: 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 = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502457 -1315.0277 -1315.0277 444.62898 -22.977282 73.604159 1283.26 -1315.0277 0 1502500 -1315.0285 -1315.0285 7.5166452 -15.007773 9.5441119 28.013597 -1315.0285 0 1502600 -1315.0285 -1315.0285 -3.2454678 -2.0128095 -4.0907394 -3.6328545 -1315.0285 0 1502700 -1315.0285 -1315.0285 0.12267961 -0.026072222 0.2802516 0.11385946 -1315.0285 0 1502800 -1315.0285 -1315.0285 0.14217458 0.15499951 0.33396909 -0.062444855 -1315.0285 0 1502900 -1315.0285 -1315.0285 0.0035373954 2.7661045e-05 0.0079419711 0.0026425542 -1315.0285 0 1503000 -1315.0285 -1315.0285 1.4756277e-05 2.0041468e-05 2.3092777e-05 1.1345869e-06 -1315.0285 0 1503100 -1315.0285 -1315.0285 6.3089957e-07 7.3638068e-07 1.945502e-08 1.136863e-06 -1315.0285 0 1503124 -1315.0285 -1315.0285 6.5630524e-08 9.8410822e-08 4.5731264e-08 5.2749488e-08 -1315.0285 0 Loop time of 1.00814 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.02770788 -1315.02851341 -1315.02851341 Force two-norm initial, final = 1.35243 1.59057e-10 Force max component initial, final = 1.30487 1.00074e-10 Final line search alpha, max atom move = 1 1.00074e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77019 | 0.77019 | 0.77019 | 0.0 | 76.40 Neigh | 0.10204 | 0.10204 | 0.10204 | 0.0 | 10.12 Comm | 0.040899 | 0.040899 | 0.040899 | 0.0 | 4.06 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.09 Other | | 0.09387 | | | 9.31 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: 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 = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503124 -1315.0549 -1315.0549 -161.171 26.105145 -28.612794 -481.00534 -1315.0549 0 1503200 -1315.055 -1315.055 -4.4122394 6.0785528 6.4916832 -25.806954 -1315.055 0 1503300 -1315.055 -1315.055 -0.26107711 0.83883646 -2.9166244 1.2945567 -1315.055 0 1503400 -1315.055 -1315.055 -0.072154544 -0.020364176 -0.013963617 -0.18213584 -1315.055 0 1503500 -1315.055 -1315.055 0.097911242 0.10407606 -0.097576599 0.28723426 -1315.055 0 1503589 -1315.055 -1315.055 0.00085744423 -0.0027066251 0.010732658 -0.0054537003 -1315.055 0 Loop time of 0.647315 on 1 procs for 465 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.05492877 -1315.05503835 -1315.05503835 Force two-norm initial, final = 0.506576 1.26157e-05 Force max component initial, final = 0.489135 1.09138e-05 Final line search alpha, max atom move = 1 1.09138e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53787 | 0.53787 | 0.53787 | 0.0 | 83.09 Neigh | 0.025273 | 0.025273 | 0.025273 | 0.0 | 3.90 Comm | 0.023489 | 0.023489 | 0.023489 | 0.0 | 3.63 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.07 Other | | 0.06013 | | | 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: 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 = 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 : 1503589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503589 -1315.1757 -1315.1757 -627.77413 230.49045 -60.963282 -2052.8496 -1315.1757 0 1503600 -1315.1775 -1315.1775 -18.598202 -509.37286 -101.93645 555.51471 -1315.1775 0 1503700 -1315.178 -1315.178 -13.782574 -0.89116118 -30.734063 -9.7224961 -1315.178 0 1503800 -1315.178 -1315.178 0.28249885 1.1994449 -0.89188989 0.53994152 -1315.178 0 1503900 -1315.178 -1315.178 0.078350755 -0.26280395 0.23311188 0.26474434 -1315.178 0 1504000 -1315.178 -1315.178 0.03099737 0.033986755 0.055963406 0.0030419493 -1315.178 0 1504100 -1315.178 -1315.178 -9.1257497e-05 0.0004236352 0.00020590946 -0.00090331716 -1315.178 0 1504172 -1315.178 -1315.178 -8.3364998e-05 -0.00014291617 -7.1220001e-05 -3.5958822e-05 -1315.178 0 Loop time of 0.893411 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 = -1315.17569676 -1315.17796416 -1315.17796416 Force two-norm initial, final = 2.17988 1.67188e-07 Force max component initial, final = 2.0875 1.45315e-07 Final line search alpha, max atom move = 1 1.45315e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6676 | 0.6676 | 0.6676 | 0.0 | 74.73 Neigh | 0.10691 | 0.10691 | 0.10691 | 0.0 | 11.97 Comm | 0.036992 | 0.036992 | 0.036992 | 0.0 | 4.14 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.09 Other | | 0.08092 | | | 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: 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 = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504172 -1315.3912 -1315.3912 -1126.4325 399.32918 -135.06166 -3643.565 -1315.3912 0 1504200 -1315.3978 -1315.3978 -661.33861 -1065.6805 -142.12115 -776.2142 -1315.3978 0 1504300 -1315.3984 -1315.3984 -13.340655 -18.046845 -8.9025946 -13.072526 -1315.3984 0 1504400 -1315.3984 -1315.3984 0.99851642 1.014829 1.1879203 0.79279998 -1315.3984 0 1504500 -1315.3984 -1315.3984 1.3499439 1.3813027 -2.2005468 4.8690756 -1315.3984 0 1504600 -1315.3984 -1315.3984 -0.099786625 -0.07976279 -0.1271145 -0.092482591 -1315.3984 0 1504700 -1315.3984 -1315.3984 -0.0061854325 -0.0067899487 -0.0046566122 -0.0071097367 -1315.3984 0 1504800 -1315.3984 -1315.3984 -0.00069679244 0.00040415964 -0.0012653399 -0.001229197 -1315.3984 0 1504836 -1315.3984 -1315.3984 -0.0024265963 -0.0045283677 0.0034183866 -0.0061698079 -1315.3984 0 Loop time of 1.10167 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.39120235 -1315.39844704 -1315.39844704 Force two-norm initial, final = 3.86789 8.62297e-06 Force max component initial, final = 3.70474 6.2734e-06 Final line search alpha, max atom move = 1 6.2734e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81342 | 0.81342 | 0.81342 | 0.0 | 73.83 Neigh | 0.13824 | 0.13824 | 0.13824 | 0.0 | 12.55 Comm | 0.046069 | 0.046069 | 0.046069 | 0.0 | 4.18 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.09 Other | | 0.1027 | | | 9.33 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: 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 = 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 : 1504836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504836 -1315.7037 -1315.7037 -1649.1928 456.48634 -213.16833 -5190.8965 -1315.7037 0 1504900 -1315.7182 -1315.7182 77.018291 312.39822 -143.78102 62.43767 -1315.7182 0 1505000 -1315.7187 -1315.7187 -8.019406 2.9811076 -9.8413376 -17.197988 -1315.7187 0 1505100 -1315.7188 -1315.7188 -0.87476852 -6.5744119 5.5418203 -1.591714 -1315.7188 0 1505200 -1315.7188 -1315.7188 -0.81931436 -0.65388729 -1.5067195 -0.2973363 -1315.7188 0 1505300 -1315.7188 -1315.7188 -0.11131287 0.035809253 0.2449492 -0.61469707 -1315.7188 0 1505374 -1315.7188 -1315.7188 -0.00038948021 0.005898772 0.030777863 -0.037845075 -1315.7188 0 Loop time of 0.928313 on 1 procs for 538 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.70374113 -1315.71875301 -1315.71875301 Force two-norm initial, final = 5.50124 8.96817e-05 Force max component initial, final = 5.27722 3.84743e-05 Final line search alpha, max atom move = 1 3.84743e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61956 | 0.61956 | 0.61956 | 0.0 | 66.74 Neigh | 0.18513 | 0.18513 | 0.18513 | 0.0 | 19.94 Comm | 0.038701 | 0.038701 | 0.038701 | 0.0 | 4.17 Output | 0.0023448 | 0.0023448 | 0.0023448 | 0.0 | 0.25 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.07 Other | | 0.08194 | | | 8.83 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: 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 = 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 : 1505374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505374 -1316.1164 -1316.1164 -2122.7553 585.86239 -269.21798 -6684.9102 -1316.1164 0 1505400 -1316.1391 -1316.1391 -564.13662 -1601.6258 922.1962 -1012.9803 -1316.1391 0 1505500 -1316.1416 -1316.1416 -22.714539 2.8125149 -17.312738 -53.643395 -1316.1416 0 1505600 -1316.1418 -1316.1418 -5.3234569 -7.8810501 -6.1388613 -1.9504592 -1316.1418 0 1505700 -1316.1418 -1316.1418 -0.24548614 6.8156133 2.9199847 -10.472056 -1316.1418 0 1505800 -1316.1418 -1316.1418 -0.30557895 -1.2526243 -0.17613037 0.51201777 -1316.1418 0 1505900 -1316.1418 -1316.1418 -0.019589268 -0.054729142 0.0068549672 -0.010893629 -1316.1418 0 1506000 -1316.1418 -1316.1418 -0.00059218744 0.00030368668 -0.00045299623 -0.0016272528 -1316.1418 0 1506100 -1316.1418 -1316.1418 -0.0006499957 -0.00068550026 -0.00063278688 -0.00063169997 -1316.1418 0 1506122 -1316.1418 -1316.1418 8.5293541e-07 5.92255e-06 -4.5294595e-06 1.1657157e-06 -1316.1418 0 Loop time of 1.17552 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 = -1316.11635312 -1316.14178698 -1316.14178698 Force two-norm initial, final = 7.08552 4.34719e-08 Force max component initial, final = 6.79451 1.10054e-08 Final line search alpha, max atom move = 1 1.10054e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86999 | 0.86999 | 0.86999 | 0.0 | 74.01 Neigh | 0.14886 | 0.14886 | 0.14886 | 0.0 | 12.66 Comm | 0.049026 | 0.049026 | 0.049026 | 0.0 | 4.17 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.09 Other | | 0.1064 | | | 9.05 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: 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 = 146 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 : 1506122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506122 -1316.6315 -1316.6315 -2605.641 649.16995 -348.3786 -8117.7142 -1316.6315 0 1506200 -1316.6689 -1316.6689 7.4371779 -10.538202 10.007499 22.842237 -1316.6689 0 1506300 -1316.6699 -1316.6699 -7.3809863 -19.632583 -0.88334573 -1.6270304 -1316.6699 0 1506400 -1316.6699 -1316.6699 -12.443809 -8.562927 -17.856896 -10.911605 -1316.6699 0 1506500 -1316.6699 -1316.6699 0.37459644 0.23224297 0.51413266 0.37741368 -1316.6699 0 1506600 -1316.6699 -1316.6699 -0.35039956 -0.39832086 -0.56165886 -0.091218963 -1316.6699 0 1506667 -1316.6699 -1316.6699 2.6724634e-05 -0.0004636356 -0.001464858 0.0020086675 -1316.6699 0 Loop time of 1.00853 on 1 procs for 545 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 = -1316.63152413 -1316.66986645 -1316.66986645 Force two-norm initial, final = 8.60211 6.97976e-06 Force max component initial, final = 8.24835 2.041e-06 Final line search alpha, max atom move = 1 2.041e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.678 | 0.678 | 0.678 | 0.0 | 67.23 Neigh | 0.1862 | 0.1862 | 0.1862 | 0.0 | 18.46 Comm | 0.043231 | 0.043231 | 0.043231 | 0.0 | 4.29 Output | 0.003356 | 0.003356 | 0.003356 | 0.0 | 0.33 Modify | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.14 Other | | 0.09635 | | | 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: 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 = 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 : 1506667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506667 -1317.2503 -1317.2503 -3119.1742 618.6574 -459.19687 -9516.9832 -1317.2503 0 1506700 -1317.2997 -1317.2997 -707.76526 -1278.661 347.54761 -1192.1824 -1317.2997 0 1506800 -1317.3035 -1317.3035 -182.4658 179.00081 -312.45443 -413.9438 -1317.3035 0 1506900 -1317.3037 -1317.3037 -30.768552 -55.549799 -5.716903 -31.038955 -1317.3037 0 1507000 -1317.3037 -1317.3037 -3.185644 -2.7860279 1.4006522 -8.1715562 -1317.3037 0 1507100 -1317.3037 -1317.3037 0.48646756 -3.3209666 1.5275785 3.2527908 -1317.3037 0 1507200 -1317.3037 -1317.3037 0.48539403 -0.20567632 1.0430717 0.61878673 -1317.3037 0 1507300 -1317.3037 -1317.3037 0.22078363 0.061363845 0.22259241 0.37839465 -1317.3037 0 1507400 -1317.3037 -1317.3037 0.023399985 0.00036425897 0.06444106 0.0053946364 -1317.3037 0 1507500 -1317.3037 -1317.3037 0.012237366 0.023350419 0.010880175 0.0024815045 -1317.3037 0 1507600 -1317.3037 -1317.3037 1.9182705e-05 1.1550865e-05 0.00028959333 -0.00024359608 -1317.3037 0 1507700 -1317.3037 -1317.3037 -1.6082425e-06 -6.6548188e-07 3.9913442e-06 -8.1505897e-06 -1317.3037 0 1507726 -1317.3037 -1317.3037 -1.1654644e-08 -1.5633338e-07 -1.3175042e-07 2.5311987e-07 -1317.3037 0 Loop time of 1.83208 on 1 procs for 1059 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 = -1317.25033308 -1317.3037409 -1317.3037409 Force two-norm initial, final = 10.0753 7.04448e-10 Force max component initial, final = 9.66664 2.57102e-10 Final line search alpha, max atom move = 1 2.57102e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3083 | 1.3083 | 1.3083 | 0.0 | 71.41 Neigh | 0.22504 | 0.22504 | 0.22504 | 0.0 | 12.28 Comm | 0.080621 | 0.080621 | 0.080621 | 0.0 | 4.40 Output | 0.014735 | 0.014735 | 0.014735 | 0.0 | 0.80 Modify | 0.0038927 | 0.0038927 | 0.0038927 | 0.0 | 0.21 Other | | 0.1995 | | | 10.89 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: 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 = 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 : 1507726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507726 -1317.9691 -1317.9691 -3472.0369 663.09779 -423.60888 -10655.6 -1317.9691 0 1507800 -1318.0363 -1318.0363 -85.590762 -191.34688 -116.04825 50.622844 -1318.0363 0 1507900 -1318.0378 -1318.0378 10.004065 9.7427499 13.957796 6.3116484 -1318.0378 0 1508000 -1318.0378 -1318.0378 -2.1671227 -12.315034 13.110373 -7.2967076 -1318.0378 0 1508100 -1318.0378 -1318.0378 -2.1588315 -0.86468986 -1.6357095 -3.9760953 -1318.0378 0 1508200 -1318.0378 -1318.0378 -0.016068488 0.11199797 -0.099725212 -0.060478218 -1318.0378 0 1508300 -1318.0378 -1318.0378 -0.0023532425 0.0032214368 -0.0015103949 -0.0087707694 -1318.0378 0 1508301 -1318.0378 -1318.0378 0.0020321651 0.0028361765 0.0014774052 0.0017829136 -1318.0378 0 Loop time of 1.13446 on 1 procs for 575 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.96914186 -1318.03777624 -1318.03777624 Force two-norm initial, final = 11.28 4.80135e-06 Force max component initial, final = 10.8185 2.87794e-06 Final line search alpha, max atom move = 1 2.87794e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6997 | 0.6997 | 0.6997 | 0.0 | 61.68 Neigh | 0.2075 | 0.2075 | 0.2075 | 0.0 | 18.29 Comm | 0.059458 | 0.059458 | 0.059458 | 0.0 | 5.24 Output | 0.0098808 | 0.0098808 | 0.0098808 | 0.0 | 0.87 Modify | 0.0089269 | 0.0089269 | 0.0089269 | 0.0 | 0.79 Other | | 0.149 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 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 : 1508301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508301 -1318.7737 -1318.7737 -3747.5572 558.33172 -393.95705 -11407.046 -1318.7737 0 1508400 -1318.8546 -1318.8546 -7.1151938 -86.828494 -87.142851 152.62576 -1318.8546 0 1508500 -1318.8548 -1318.8548 -66.652831 -36.302965 -139.96334 -23.692187 -1318.8548 0 1508600 -1318.8548 -1318.8548 2.6310668 -0.11650696 6.7419972 1.26771 -1318.8548 0 1508700 -1318.8548 -1318.8548 2.8504258 5.5748687 3.6615529 -0.68514426 -1318.8548 0 1508800 -1318.8548 -1318.8548 -1.3663844 -2.3733804 -1.2812253 -0.44454738 -1318.8548 0 1508900 -1318.8548 -1318.8548 -0.082232385 -0.23706047 -0.32410464 0.31446796 -1318.8548 0 1509000 -1318.8548 -1318.8548 -0.037244113 0.048859804 0.71114707 -0.87173921 -1318.8548 0 1509100 -1318.8548 -1318.8548 0.029080668 0.041852567 0.021593678 0.023795759 -1318.8548 0 1509200 -1318.8548 -1318.8548 -0.0085396669 0.00787573 -0.060240196 0.026745466 -1318.8548 0 1509300 -1318.8548 -1318.8548 -0.0021718629 -0.0024534198 -0.0055440936 0.0014819248 -1318.8548 0 1509400 -1318.8548 -1318.8548 -0.00023486522 0.00089306079 0.00087108062 -0.0024687371 -1318.8548 0 1509486 -1318.8548 -1318.8548 -7.3689874e-09 5.0672194e-08 3.0273709e-08 -1.0305287e-07 -1318.8548 0 Loop time of 1.99762 on 1 procs for 1185 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.77367968 -1318.85478945 -1318.85478945 Force two-norm initial, final = 12.0778 2.39397e-10 Force max component initial, final = 11.576 1.04583e-10 Final line search alpha, max atom move = 1 1.04583e-10 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4119 | 1.4119 | 1.4119 | 0.0 | 70.68 Neigh | 0.24149 | 0.24149 | 0.24149 | 0.0 | 12.09 Comm | 0.1038 | 0.1038 | 0.1038 | 0.0 | 5.20 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.02 Modify | 0.0072172 | 0.0072172 | 0.0072172 | 0.0 | 0.36 Other | | 0.2328 | | | 11.65 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: 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 = 240 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 : 1509486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509486 -1319.629 -1319.629 -3917.8734 334.86264 -347.11179 -11741.371 -1319.629 0 1509500 -1319.6997 -1319.6997 -1514.5597 -1480.437 2057.4888 -5120.731 -1319.6997 0 1509600 -1319.7156 -1319.7156 -81.165977 -92.541557 -74.816624 -76.139749 -1319.7156 0 1509700 -1319.7163 -1319.7163 -34.696471 -57.282649 -41.887399 -4.9193653 -1319.7163 0 1509800 -1319.7163 -1319.7163 0.5112944 1.1351257 -0.68783517 1.0865927 -1319.7163 0 1509900 -1319.7163 -1319.7163 -0.5106527 -1.0908397 -0.18659384 -0.25452458 -1319.7163 0 1510000 -1319.7163 -1319.7163 0.031190601 0.013324275 0.0013491136 0.078898413 -1319.7163 0 1510100 -1319.7163 -1319.7163 0.017770967 0.015703561 0.0088080448 0.028801296 -1319.7163 0 1510200 -1319.7163 -1319.7163 0.0050548865 0.0033714568 0.0052529637 0.006540239 -1319.7163 0 1510300 -1319.7163 -1319.7163 -4.5115986e-08 -1.629228e-07 -4.1130285e-08 6.8705124e-08 -1319.7163 0 1510303 -1319.7163 -1319.7163 5.4828374e-07 6.0596661e-07 4.1925527e-07 6.1962934e-07 -1319.7163 0 Loop time of 1.26958 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.62896456 -1319.71631515 -1319.71631515 Force two-norm initial, final = 12.4261 1.0565e-09 Force max component initial, final = 11.9093 6.2853e-10 Final line search alpha, max atom move = 1 6.2853e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89505 | 0.89505 | 0.89505 | 0.0 | 70.50 Neigh | 0.21527 | 0.21527 | 0.21527 | 0.0 | 16.96 Comm | 0.052615 | 0.052615 | 0.052615 | 0.0 | 4.14 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.07 Other | | 0.1056 | | | 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: 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 = 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 : 1510303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510303 -1320.4751 -1320.4751 -3827.8348 12.019558 -231.66759 -11263.856 -1320.4751 0 1510400 -1320.5547 -1320.5547 -440.09425 -475.56272 -660.30798 -184.41205 -1320.5547 0 1510500 -1320.5561 -1320.5561 -5.1837251 15.771955 62.924279 -94.247409 -1320.5561 0 1510600 -1320.5561 -1320.5561 -0.7728516 -2.424951 -0.8467944 0.95319056 -1320.5561 0 1510700 -1320.5561 -1320.5561 -22.145582 -1.5671513 -42.14228 -22.727314 -1320.5561 0 1510800 -1320.5561 -1320.5561 0.25007852 1.840115 -3.6824659 2.5925865 -1320.5561 0 1510900 -1320.5561 -1320.5561 -1.2365873 -2.8179592 -2.4678847 1.5760821 -1320.5561 0 1510961 -1320.5561 -1320.5561 0.0074288737 0.24261158 0.18345637 -0.40378133 -1320.5561 0 Loop time of 1.12026 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 = -1320.47509913 -1320.55613659 -1320.55613659 Force two-norm initial, final = 11.9183 0.000524865 Force max component initial, final = 11.4192 0.000409382 Final line search alpha, max atom move = 1 0.000409382 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74648 | 0.74648 | 0.74648 | 0.0 | 66.63 Neigh | 0.23517 | 0.23517 | 0.23517 | 0.0 | 20.99 Comm | 0.047477 | 0.047477 | 0.047477 | 0.0 | 4.24 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.07 Other | | 0.09025 | | | 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: 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 = 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 : 1510961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510961 -1321.2157 -1321.2157 -3246.8064 -315.06982 119.13382 -9544.4833 -1321.2157 0 1511000 -1321.2712 -1321.2712 -441.91329 119.58605 -127.96975 -1317.3562 -1321.2712 0 1511100 -1321.2738 -1321.2738 -20.217249 17.620504 -45.895585 -32.376667 -1321.2738 0 1511200 -1321.2738 -1321.2738 2.9008863 10.528297 1.98826 -3.8138983 -1321.2738 0 1511300 -1321.2738 -1321.2738 0.3213927 0.66185709 0.79803034 -0.49570934 -1321.2738 0 1511400 -1321.2738 -1321.2738 -1.0052763 2.0949144 -3.8552131 -1.2555304 -1321.2738 0 1511500 -1321.2738 -1321.2738 -0.7404208 -0.58236366 -0.56622524 -1.0726735 -1321.2738 0 1511600 -1321.2738 -1321.2738 0.15205294 -0.040371689 0.95096819 -0.45443768 -1321.2738 0 1511700 -1321.2738 -1321.2738 -0.0026128583 -0.0027773203 -0.0056841643 0.00062290977 -1321.2738 0 1511800 -1321.2738 -1321.2738 4.5073162e-05 -0.00056765912 0.00029223399 0.00041064461 -1321.2738 0 1511900 -1321.2738 -1321.2738 -5.6105547e-08 2.8940017e-06 -4.3024694e-06 1.2401511e-06 -1321.2738 0 1511998 -1321.2738 -1321.2738 2.4273405e-08 1.0521706e-08 5.712361e-09 5.6586148e-08 -1321.2738 0 Loop time of 1.49823 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 = -1321.21566322 -1321.2738224 -1321.2738224 Force two-norm initial, final = 10.1092 7.54782e-11 Force max component initial, final = 9.67157 5.73444e-11 Final line search alpha, max atom move = 1 5.73444e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1381 | 1.1381 | 1.1381 | 0.0 | 75.96 Neigh | 0.16669 | 0.16669 | 0.16669 | 0.0 | 11.13 Comm | 0.059715 | 0.059715 | 0.059715 | 0.0 | 3.99 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.07 Other | | 0.1324 | | | 8.84 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: 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 = 176 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 : 1511998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511998 -1321.7254 -1321.7254 -2207.292 -752.86034 457.59985 -6326.6155 -1321.7254 0 1512000 -1321.7269 -1321.7269 -1073.2542 -1526.6673 -1809.3399 116.24456 -1321.7269 0 1512100 -1321.7508 -1321.7508 21.923015 -6.9259495 57.105319 15.589676 -1321.7508 0 1512200 -1321.7509 -1321.7509 13.905436 -3.6334023 7.0583354 38.291374 -1321.7509 0 1512300 -1321.7509 -1321.7509 -0.83315259 -0.62464234 0.81692676 -2.6917422 -1321.7509 0 1512400 -1321.7509 -1321.7509 0.35481301 -0.19688467 0.82236183 0.43896187 -1321.7509 0 1512500 -1321.7509 -1321.7509 0.040642662 0.12810859 0.034848359 -0.041028959 -1321.7509 0 1512600 -1321.7509 -1321.7509 0.045231916 0.053443493 0.13883604 -0.056583785 -1321.7509 0 1512700 -1321.7509 -1321.7509 0.015657111 0.014282133 0.021200708 0.01148849 -1321.7509 0 1512752 -1321.7509 -1321.7509 -0.011877557 -0.012963977 -0.0050027937 -0.017665902 -1321.7509 0 Loop time of 1.148 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.72541734 -1321.75087658 -1321.75087658 Force two-norm initial, final = 6.76547 2.47901e-05 Force max component initial, final = 6.40839 1.78953e-05 Final line search alpha, max atom move = 1 1.78953e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83225 | 0.83225 | 0.83225 | 0.0 | 72.50 Neigh | 0.17088 | 0.17088 | 0.17088 | 0.0 | 14.88 Comm | 0.04624 | 0.04624 | 0.04624 | 0.0 | 4.03 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.07 Other | | 0.09761 | | | 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: 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 = 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 : 1512752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512752 -1321.8956 -1321.8956 -743.13645 -1187.5043 935.80717 -1977.7122 -1321.8956 0 1512800 -1321.8978 -1321.8978 32.571899 -115.03053 109.74883 102.9974 -1321.8978 0 1512900 -1321.898 -1321.898 9.4043431 32.378669 61.471749 -65.637389 -1321.898 0 1513000 -1321.898 -1321.898 -0.20768161 -0.5925543 1.4390873 -1.4695779 -1321.898 0 1513100 -1321.898 -1321.898 -0.43824741 -0.25051766 -0.47896213 -0.58526243 -1321.898 0 1513184 -1321.898 -1321.898 0.047410649 0.10475876 0.074076183 -0.036602997 -1321.898 0 Loop time of 0.716961 on 1 procs for 432 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 = -1321.89557549 -1321.89800844 -1321.89800844 Force two-norm initial, final = 2.59567 0.000287574 Force max component initial, final = 2.00278 0.000106085 Final line search alpha, max atom move = 1 0.000106085 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48715 | 0.48715 | 0.48715 | 0.0 | 67.95 Neigh | 0.14007 | 0.14007 | 0.14007 | 0.0 | 19.54 Comm | 0.029712 | 0.029712 | 0.029712 | 0.0 | 4.14 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.07 Other | | 0.05946 | | | 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: 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 = 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 : 1513184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513184 -1321.7033 -1321.7033 857.70797 -1571.2318 1415.1283 2729.2274 -1321.7033 0 1513200 -1321.7073 -1321.7073 -265.53129 -1261.7964 -390.48645 855.68903 -1321.7073 0 1513300 -1321.7079 -1321.7079 -41.653593 -5.3847987 19.299751 -138.87573 -1321.7079 0 1513400 -1321.7079 -1321.7079 3.1869452 0.1154238 -1.1333368 10.578749 -1321.7079 0 1513500 -1321.7079 -1321.7079 0.024324714 0.11477242 0.14050039 -0.18229867 -1321.7079 0 1513600 -1321.7079 -1321.7079 0.025351918 0.083096918 0.12461873 -0.13165989 -1321.7079 0 1513700 -1321.7079 -1321.7079 -0.014771958 -0.014391632 -0.016856838 -0.013067404 -1321.7079 0 1513800 -1321.7079 -1321.7079 -0.0036724372 -0.007033492 -0.0086518955 0.0046680758 -1321.7079 0 1513853 -1321.7079 -1321.7079 -6.8763287e-05 0.001440456 -1.1083489e-05 -0.0016356624 -1321.7079 0 Loop time of 1.01229 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.70331338 -1321.7079448 -1321.7079448 Force two-norm initial, final = 3.60267 3.13037e-06 Force max component initial, final = 2.76361 1.65621e-06 Final line search alpha, max atom move = 1 1.65621e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73753 | 0.73753 | 0.73753 | 0.0 | 72.86 Neigh | 0.14574 | 0.14574 | 0.14574 | 0.0 | 14.40 Comm | 0.040948 | 0.040948 | 0.040948 | 0.0 | 4.05 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.07 Other | | 0.08721 | | | 8.61 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: 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 = 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 : 1513853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513853 -1321.2325 -1321.2325 2288.9698 -1610.0443 1744.978 6731.9756 -1321.2325 0 1513900 -1321.2568 -1321.2568 -357.81321 -44.982796 -230.44705 -798.00978 -1321.2568 0 1514000 -1321.2577 -1321.2577 4.4469524 -52.168016 62.230724 3.2781492 -1321.2577 0 1514100 -1321.2578 -1321.2578 -4.3715892 -16.762128 -0.55500036 4.2023603 -1321.2578 0 1514200 -1321.2578 -1321.2578 1.1517828 1.9817631 0.6674564 0.806129 -1321.2578 0 1514300 -1321.2578 -1321.2578 0.025447427 0.045792977 0.020409631 0.010139672 -1321.2578 0 1514400 -1321.2578 -1321.2578 0.0038739406 0.0037055077 -0.00041703924 0.0083333532 -1321.2578 0 1514500 -1321.2578 -1321.2578 0.00667781 0.01291198 -0.007118087 0.014239537 -1321.2578 0 1514600 -1321.2578 -1321.2578 -0.00015697617 -0.00014733442 -0.00016083799 -0.00016275611 -1321.2578 0 1514648 -1321.2578 -1321.2578 -3.3071118e-08 -2.7147848e-07 -1.4602851e-08 1.8686798e-07 -1321.2578 0 Loop time of 1.19727 on 1 procs for 795 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.23247425 -1321.25775404 -1321.25775404 Force two-norm initial, final = 7.52911 4.62882e-10 Force max component initial, final = 6.81739 2.75034e-10 Final line search alpha, max atom move = 1 2.75034e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88569 | 0.88569 | 0.88569 | 0.0 | 73.98 Neigh | 0.15672 | 0.15672 | 0.15672 | 0.0 | 13.09 Comm | 0.048389 | 0.048389 | 0.048389 | 0.0 | 4.04 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.07 Other | | 0.1054 | | | 8.80 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 = 159 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 : 1514648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514648 -1320.618 -1320.618 3125.2869 -1696.7735 1846.8322 9225.802 -1320.618 0 1514700 -1320.6613 -1320.6613 -513.587 -1271.157 -662.74233 393.13838 -1320.6613 0 1514800 -1320.6628 -1320.6628 -8.2696974 -63.283066 -18.256634 56.730608 -1320.6628 0 1514900 -1320.6628 -1320.6628 -2.2296982 -25.671033 14.964925 4.0170131 -1320.6628 0 1515000 -1320.6629 -1320.6629 0.28598645 1.7936853 0.010820098 -0.94654602 -1320.6629 0 1515100 -1320.6629 -1320.6629 -5.164855 7.1537372 -20.621018 -2.0272838 -1320.6629 0 1515200 -1320.6629 -1320.6629 0.052251418 0.18311131 -0.014954592 -0.011402463 -1320.6629 0 1515300 -1320.6629 -1320.6629 0.012144574 -0.0081430001 0.044595254 -1.8530896e-05 -1320.6629 0 1515316 -1320.6629 -1320.6629 -0.0034591253 -0.021062593 0.02836597 -0.017680753 -1320.6629 0 Loop time of 1.05422 on 1 procs for 668 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.61803833 -1320.66285333 -1320.66285333 Force two-norm initial, final = 10.0916 4.15093e-05 Force max component initial, final = 9.34502 2.87388e-05 Final line search alpha, max atom move = 1 2.87388e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73285 | 0.73285 | 0.73285 | 0.0 | 69.52 Neigh | 0.19145 | 0.19145 | 0.19145 | 0.0 | 18.16 Comm | 0.043799 | 0.043799 | 0.043799 | 0.0 | 4.15 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.07 Other | | 0.08527 | | | 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: 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 = 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 : 1515316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515316 -1321.1313 -1321.1313 -2340.9269 -460.11106 136.35017 -6699.0199 -1321.1313 0 1515400 -1321.1587 -1321.1587 13.549584 59.18597 -36.488451 17.951233 -1321.1587 0 1515500 -1321.1591 -1321.1591 -47.481363 -35.513443 -99.779291 -7.1513565 -1321.1591 0 1515600 -1321.1591 -1321.1591 -7.0841281 -1.0051879 -14.4479 -5.7992969 -1321.1591 0 1515700 -1321.1591 -1321.1591 -0.36347499 -2.0804694 0.06357496 0.92646942 -1321.1591 0 1515800 -1321.1591 -1321.1591 -0.14853392 -0.22842288 -0.079913117 -0.13726575 -1321.1591 0 1515822 -1321.1591 -1321.1591 -0.0047001716 0.042633725 0.023597076 -0.080331315 -1321.1591 0 Loop time of 0.850953 on 1 procs for 506 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.13134582 -1321.15910344 -1321.15910344 Force two-norm initial, final = 7.11103 0.000107457 Force max component initial, final = 6.78774 8.1399e-05 Final line search alpha, max atom move = 1 8.1399e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55909 | 0.55909 | 0.55909 | 0.0 | 65.70 Neigh | 0.18961 | 0.18961 | 0.18961 | 0.0 | 22.28 Comm | 0.03643 | 0.03643 | 0.03643 | 0.0 | 4.28 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.06 Other | | 0.06522 | | | 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: 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 = 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 : 1515822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515822 -1320.5109 -1320.5109 3165.618 -1806.1039 2051.1068 9251.851 -1320.5109 0 1515900 -1320.556 -1320.556 -320.67441 -246.99854 -595.48864 -119.53605 -1320.556 0 1516000 -1320.5564 -1320.5564 -3.6720804 3.7929331 -8.5971424 -6.212032 -1320.5564 0 1516100 -1320.5564 -1320.5564 0.28898733 3.7357612 -7.8534947 4.9846954 -1320.5564 0 1516200 -1320.5564 -1320.5564 0.13521305 2.144545 -0.3763532 -1.3625526 -1320.5564 0 1516300 -1320.5564 -1320.5564 0.60802016 0.59734687 0.54191829 0.68479532 -1320.5564 0 1516400 -1320.5564 -1320.5564 -0.23588893 -0.20666644 -0.23851558 -0.26248478 -1320.5564 0 1516500 -1320.5564 -1320.5564 0.023557524 0.046450706 0.041821834 -0.017599967 -1320.5564 0 1516600 -1320.5564 -1320.5564 0.0019887125 0.0025988277 0.00063615691 0.002731153 -1320.5564 0 1516641 -1320.5564 -1320.5564 -2.8161981e-05 0.00094725242 -0.00075311624 -0.00027862211 -1320.5564 0 Loop time of 1.20652 on 1 procs for 819 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.51094698 -1320.55642741 -1320.55642741 Force two-norm initial, final = 10.1848 1.40172e-06 Force max component initial, final = 9.37187 9.59998e-07 Final line search alpha, max atom move = 1 9.59998e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90133 | 0.90133 | 0.90133 | 0.0 | 74.70 Neigh | 0.15143 | 0.15143 | 0.15143 | 0.0 | 12.55 Comm | 0.048448 | 0.048448 | 0.048448 | 0.0 | 4.02 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.07 Other | | 0.1043 | | | 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 = 163 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 : 1516641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516641 -1319.9157 -1319.9157 3229.2234 -1565.9373 1832.561 9421.0466 -1319.9157 0 1516700 -1319.9594 -1319.9594 -53.17373 -62.160608 -49.064893 -48.295688 -1319.9594 0 1516800 -1319.961 -1319.961 -14.0344 -17.005817 -10.171592 -14.92579 -1319.961 0 1516900 -1319.961 -1319.961 0.87764211 16.37711 -23.126106 9.381922 -1319.961 0 1517000 -1319.961 -1319.961 -10.118976 -3.2479917 -17.004846 -10.10409 -1319.961 0 1517100 -1319.961 -1319.961 -0.057583915 -0.11202391 -0.016040414 -0.044687418 -1319.961 0 1517200 -1319.961 -1319.961 0.00059090842 0.0057167559 -0.0023502174 -0.0015938133 -1319.961 0 1517242 -1319.961 -1319.961 0.00033343339 -9.1985747e-05 0.00048594516 0.00060634077 -1319.961 0 Loop time of 0.980759 on 1 procs for 601 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.91570789 -1319.96101989 -1319.96101989 Force two-norm initial, final = 10.2585 8.24559e-07 Force max component initial, final = 9.54634 6.14374e-07 Final line search alpha, max atom move = 1 6.14374e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66808 | 0.66808 | 0.66808 | 0.0 | 68.12 Neigh | 0.17891 | 0.17891 | 0.17891 | 0.0 | 18.24 Comm | 0.040097 | 0.040097 | 0.040097 | 0.0 | 4.09 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.07 Other | | 0.0929 | | | 9.47 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: 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 = 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 : 1517242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517242 -1319.3868 -1319.3868 2869.9095 -1384.4363 1557.5147 8436.6501 -1319.3868 0 1517300 -1319.4224 -1319.4224 -293.05793 422.70966 -932.57342 -369.31002 -1319.4224 0 1517400 -1319.4237 -1319.4237 -91.116066 -39.792166 -92.604632 -140.9514 -1319.4237 0 1517500 -1319.4238 -1319.4238 2.6428914 4.1755878 0.25101619 3.5020701 -1319.4238 0 1517600 -1319.4238 -1319.4238 -1.329791 -0.65671567 -1.7916019 -1.5410555 -1319.4238 0 1517700 -1319.4238 -1319.4238 -0.014543483 0.10556914 0.79383859 -0.94303819 -1319.4238 0 1517792 -1319.4238 -1319.4238 -0.12893349 -0.34393451 -0.20202108 0.15915513 -1319.4238 0 Loop time of 0.920851 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.3868222 -1319.42376607 -1319.42376607 Force two-norm initial, final = 9.17563 0.000504531 Force max component initial, final = 8.55174 0.000348764 Final line search alpha, max atom move = 1 0.000348764 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62943 | 0.62943 | 0.62943 | 0.0 | 68.35 Neigh | 0.17756 | 0.17756 | 0.17756 | 0.0 | 19.28 Comm | 0.038161 | 0.038161 | 0.038161 | 0.0 | 4.14 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.07 Other | | 0.07493 | | | 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: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 185 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 : 1517792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517792 -1318.9464 -1318.9464 2441.9481 -1058.7222 1257.6661 7126.9004 -1318.9464 0 1517800 -1318.9641 -1318.9641 -980.48191 -499.70473 -2022.4915 -419.24947 -1318.9641 0 1517900 -1318.9727 -1318.9727 -18.608449 -6.9683781 -59.771089 10.91412 -1318.9727 0 1518000 -1318.9728 -1318.9728 2.3284573 -4.4777493 4.8446598 6.6184615 -1318.9728 0 1518100 -1318.9728 -1318.9728 0.12330221 0.0087486998 0.14756493 0.21359301 -1318.9728 0 1518200 -1318.9728 -1318.9728 -0.03441934 -0.013103596 -0.019844662 -0.070309762 -1318.9728 0 1518300 -1318.9728 -1318.9728 0.012789212 0.0077197207 0.010497028 0.020150886 -1318.9728 0 1518400 -1318.9728 -1318.9728 -0.0013799715 -0.00054988838 -0.0013281951 -0.0022618311 -1318.9728 0 1518500 -1318.9728 -1318.9728 8.8441633e-05 -0.0017434662 -0.0019150625 0.0039238536 -1318.9728 0 1518600 -1318.9728 -1318.9728 -3.172487e-08 -3.2529864e-08 5.4920448e-08 -1.1756519e-07 -1318.9728 0 1518700 -1318.9728 -1318.9728 1.3110539e-07 1.4705469e-07 1.1466773e-07 1.3159374e-07 -1318.9728 0 1518730 -1318.9728 -1318.9728 -8.7420082e-09 6.2770955e-08 -8.053861e-08 -8.4583703e-09 -1318.9728 0 Loop time of 1.33097 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.94642741 -1318.97276806 -1318.97276806 Force two-norm initial, final = 7.72107 1.09454e-10 Force max component initial, final = 7.22636 8.16819e-11 Final line search alpha, max atom move = 1 8.16819e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0365 | 1.0365 | 1.0365 | 0.0 | 77.88 Neigh | 0.12306 | 0.12306 | 0.12306 | 0.0 | 9.25 Comm | 0.05113 | 0.05113 | 0.05113 | 0.0 | 3.84 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.08 Other | | 0.119 | | | 8.94 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: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 Neighbor list builds = 131 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 : 1518730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518730 -1318.6062 -1318.6062 1804.3834 -875.44884 896.99373 5391.6052 -1318.6062 0 1518800 -1318.6219 -1318.6219 -189.93656 -236.14571 -207.76801 -125.89596 -1318.6219 0 1518900 -1318.6222 -1318.6222 3.7029541 -11.62858 15.436901 7.3005414 -1318.6222 0 1519000 -1318.6222 -1318.6222 1.311596 0.92851858 1.4193473 1.5869222 -1318.6222 0 1519100 -1318.6222 -1318.6222 -0.8614633 -0.88383361 -0.49334078 -1.2072155 -1318.6222 0 1519200 -1318.6222 -1318.6222 0.041490239 0.018717395 0.031206586 0.074546735 -1318.6222 0 1519273 -1318.6222 -1318.6222 -0.078942074 -0.11982503 -0.065604118 -0.051397074 -1318.6222 0 Loop time of 0.827066 on 1 procs for 543 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.60624077 -1318.62217761 -1318.62217761 Force two-norm initial, final = 5.8525 0.00015958 Force max component initial, final = 5.46832 0.000121561 Final line search alpha, max atom move = 1 0.000121561 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59923 | 0.59923 | 0.59923 | 0.0 | 72.45 Neigh | 0.12573 | 0.12573 | 0.12573 | 0.0 | 15.20 Comm | 0.032741 | 0.032741 | 0.032741 | 0.0 | 3.96 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.07 Other | | 0.0687 | | | 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: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519273 -1318.3713 -1318.3713 1226.6115 -647.36029 623.84665 3703.348 -1318.3713 0 1519300 -1318.3782 -1318.3782 -614.98186 -515.93659 -323.24745 -1005.7616 -1318.3782 0 1519400 -1318.3788 -1318.3788 36.243226 41.170582 32.725451 34.833645 -1318.3788 0 1519500 -1318.3789 -1318.3789 0.3413062 0.080829252 1.5843599 -0.64127055 -1318.3789 0 1519600 -1318.3789 -1318.3789 -5.212452 -3.9662519 -5.6812505 -5.9898535 -1318.3789 0 1519700 -1318.3789 -1318.3789 -0.26804377 -0.6383 0.21937306 -0.38520436 -1318.3789 0 1519800 -1318.3789 -1318.3789 -0.33725258 -0.28149173 -0.1765767 -0.55368932 -1318.3789 0 1519900 -1318.3789 -1318.3789 0.35212579 0.30336941 0.23961284 0.51339513 -1318.3789 0 1520000 -1318.3789 -1318.3789 -0.092310856 -0.2329386 -0.37849869 0.33450472 -1318.3789 0 1520036 -1318.3789 -1318.3789 -0.016460589 -0.033601172 -0.06936261 0.053582016 -1318.3789 0 Loop time of 1.11475 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 = -1318.37126379 -1318.37887039 -1318.37887039 Force two-norm initial, final = 4.03026 9.72106e-05 Force max component initial, final = 3.75684 7.03736e-05 Final line search alpha, max atom move = 1 7.03736e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84205 | 0.84205 | 0.84205 | 0.0 | 75.54 Neigh | 0.1295 | 0.1295 | 0.1295 | 0.0 | 11.62 Comm | 0.044221 | 0.044221 | 0.044221 | 0.0 | 3.97 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.07 Other | | 0.09806 | | | 8.80 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: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 139 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 : 1520036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520036 -1318.2432 -1318.2432 715.30608 -302.63546 341.55298 2107.0007 -1318.2432 0 1520100 -1318.2455 -1318.2455 -85.875812 40.601627 -231.80863 -66.420439 -1318.2455 0 1520200 -1318.2456 -1318.2456 1.3324023 3.3062864 8.6945149 -8.0035943 -1318.2456 0 1520300 -1318.2456 -1318.2456 1.2848222 1.6125972 1.518592 0.72327734 -1318.2456 0 1520400 -1318.2456 -1318.2456 0.023969695 -0.47144067 0.73084447 -0.18749472 -1318.2456 0 1520500 -1318.2456 -1318.2456 0.001658716 -0.00024312447 0.002689744 0.0025295286 -1318.2456 0 1520590 -1318.2456 -1318.2456 0.0066826952 -0.00029665973 0.013920981 0.0064237643 -1318.2456 0 Loop time of 0.814741 on 1 procs for 554 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.24321032 -1318.24558238 -1318.24558238 Force two-norm initial, final = 2.27467 1.58226e-05 Force max component initial, final = 2.13774 1.41252e-05 Final line search alpha, max atom move = 1 1.41252e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61653 | 0.61653 | 0.61653 | 0.0 | 75.67 Neigh | 0.092626 | 0.092626 | 0.092626 | 0.0 | 11.37 Comm | 0.032348 | 0.032348 | 0.032348 | 0.0 | 3.97 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.07 Other | | 0.07252 | | | 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: 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 = 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 : 1520590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520590 -1318.2221 -1318.2221 126.3712 -58.045863 60.900682 376.25877 -1318.2221 0 1520600 -1318.2221 -1318.2221 115.16878 160.06809 126.95991 58.478338 -1318.2221 0 1520700 -1318.2222 -1318.2222 -1.8418025 -4.5061527 8.2055388 -9.2247937 -1318.2222 0 1520800 -1318.2222 -1318.2222 0.18067413 0.039853418 0.37921898 0.12294999 -1318.2222 0 1520900 -1318.2222 -1318.2222 0.13124632 -0.051630608 0.17532773 0.27004182 -1318.2222 0 1521000 -1318.2222 -1318.2222 0.13402908 -0.031549831 0.12070075 0.31293632 -1318.2222 0 1521100 -1318.2222 -1318.2222 -0.054282483 -0.1221413 -0.01651813 -0.024188014 -1318.2222 0 1521200 -1318.2222 -1318.2222 -9.385284e-05 0.00074505896 -0.0063833007 0.0053566833 -1318.2222 0 1521300 -1318.2222 -1318.2222 -1.1409146e-05 -0.0002032686 -0.00010656385 0.00027560501 -1318.2222 0 1521400 -1318.2222 -1318.2222 -1.7226432e-07 -2.9775524e-07 -3.1809384e-07 9.9056107e-08 -1318.2222 0 1521433 -1318.2222 -1318.2222 -8.7174285e-08 -1.1826851e-07 -8.7003097e-08 -5.6251248e-08 -1318.2222 0 Loop time of 1.14994 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 = -1318.22208799 -1318.22216653 -1318.22216653 Force two-norm initial, final = 0.40724 2.01487e-10 Force max component initial, final = 0.381781 1.20006e-10 Final line search alpha, max atom move = 1 1.20006e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94797 | 0.94797 | 0.94797 | 0.0 | 82.44 Neigh | 0.050615 | 0.050615 | 0.050615 | 0.0 | 4.40 Comm | 0.042724 | 0.042724 | 0.042724 | 0.0 | 3.72 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.08 Other | | 0.1075 | | | 9.35 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: 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 = 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 : 1521433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521433 -1318.3078 -1318.3078 -459.86692 189.05118 -220.58946 -1348.0625 -1318.3078 0 1521500 -1318.3087 -1318.3087 7.2533804 52.893598 -17.862312 -13.271145 -1318.3087 0 1521600 -1318.3087 -1318.3087 1.4080685 -2.7357759 2.2900427 4.6699389 -1318.3087 0 1521700 -1318.3087 -1318.3087 -0.91331778 -1.8322482 1.2154405 -2.1231457 -1318.3087 0 1521800 -1318.3087 -1318.3087 0.46815992 0.43080218 0.61112908 0.3625485 -1318.3087 0 1521900 -1318.3087 -1318.3087 -3.2682766e-05 -0.00010757823 -7.2034501e-08 9.6019615e-06 -1318.3087 0 1521954 -1318.3087 -1318.3087 -0.00019510526 -0.00013240192 -0.00029138669 -0.00016152718 -1318.3087 0 Loop time of 0.7765 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 = -1318.30778876 -1318.30874671 -1318.30874671 Force two-norm initial, final = 1.45144 3.65011e-07 Force max component initial, final = 1.36787 2.95653e-07 Final line search alpha, max atom move = 1 2.95653e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58488 | 0.58488 | 0.58488 | 0.0 | 75.32 Neigh | 0.09466 | 0.09466 | 0.09466 | 0.0 | 12.19 Comm | 0.030239 | 0.030239 | 0.030239 | 0.0 | 3.89 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.07 Other | | 0.06608 | | | 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: 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 = 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 : 1521954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521954 -1318.5004 -1318.5004 -911.8522 529.61614 -459.97445 -2805.1983 -1318.5004 0 1522000 -1318.5049 -1318.5049 33.379869 -79.510054 114.19274 65.456927 -1318.5049 0 1522100 -1318.5051 -1318.5051 2.8720382 -8.484816 44.788238 -27.687307 -1318.5051 0 1522200 -1318.5051 -1318.5051 0.55407556 0.62904973 -0.63433877 1.6675157 -1318.5051 0 1522300 -1318.5051 -1318.5051 -0.18686988 0.38329505 0.043028835 -0.98693352 -1318.5051 0 1522400 -1318.5051 -1318.5051 -0.015209611 0.0058122864 0.032142891 -0.08358401 -1318.5051 0 1522500 -1318.5051 -1318.5051 -0.0012273416 -7.6945398e-05 -0.0023553842 -0.0012496953 -1318.5051 0 1522600 -1318.5051 -1318.5051 3.4562918e-05 8.1738772e-05 -1.6746363e-05 3.8696345e-05 -1318.5051 0 1522700 -1318.5051 -1318.5051 1.6448591e-08 -1.1854391e-06 -9.3160139e-07 2.1663862e-06 -1318.5051 0 1522713 -1318.5051 -1318.5051 1.1123922e-07 -1.9080172e-07 5.591863e-07 -3.4666926e-08 -1318.5051 0 Loop time of 1.16606 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.50043722 -1318.50513149 -1318.50513149 Force two-norm initial, final = 3.05797 1.33955e-09 Force max component initial, final = 2.84626 5.67314e-10 Final line search alpha, max atom move = 1 5.67314e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88131 | 0.88131 | 0.88131 | 0.0 | 75.58 Neigh | 0.13516 | 0.13516 | 0.13516 | 0.0 | 11.59 Comm | 0.045759 | 0.045759 | 0.045759 | 0.0 | 3.92 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.07 Other | | 0.1028 | | | 8.82 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: 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 = 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 : 1522713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522713 -1318.7987 -1318.7987 -1494.6827 651.82959 -708.33012 -4427.5476 -1318.7987 0 1522800 -1318.81 -1318.81 32.036679 -97.828835 75.071714 118.86716 -1318.81 0 1522900 -1318.8101 -1318.8101 2.9857195 3.0181738 3.2725329 2.6664518 -1318.8101 0 1523000 -1318.8101 -1318.8101 3.6874052 -6.3852444 15.285893 2.1615667 -1318.8101 0 1523100 -1318.8101 -1318.8101 0.091788866 0.13838652 0.059577132 0.077402942 -1318.8101 0 1523200 -1318.8101 -1318.8101 -0.004555106 0.0082084786 -0.010162526 -0.011711271 -1318.8101 0 1523300 -1318.8101 -1318.8101 0.00031287301 0.0005264679 8.9045387e-05 0.00032310574 -1318.8101 0 1523400 -1318.8101 -1318.8101 -7.8627491e-07 -2.0251328e-06 -4.4846086e-06 4.1509167e-06 -1318.8101 0 1523500 -1318.8101 -1318.8101 -5.8849271e-09 3.8962966e-07 7.6583244e-08 -4.8386769e-07 -1318.8101 0 1523575 -1318.8101 -1318.8101 1.8129265e-08 2.2711495e-08 1.9573876e-08 1.2102424e-08 -1318.8101 0 Loop time of 1.32174 on 1 procs for 862 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.79869323 -1318.81006769 -1318.81006769 Force two-norm initial, final = 4.78356 4.16791e-11 Force max component initial, final = 4.49184 2.30364e-11 Final line search alpha, max atom move = 1 2.30364e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98565 | 0.98565 | 0.98565 | 0.0 | 74.57 Neigh | 0.16928 | 0.16928 | 0.16928 | 0.0 | 12.81 Comm | 0.051807 | 0.051807 | 0.051807 | 0.0 | 3.92 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.07 Other | | 0.1139 | | | 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: 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 = 172 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 : 1523575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523575 -1319.1989 -1319.1989 -1962.4601 914.42337 -955.4893 -5846.3145 -1319.1989 0 1523600 -1319.217 -1319.217 727.42016 327.99309 589.67041 1264.597 -1319.217 0 1523700 -1319.2189 -1319.2189 -30.012403 1.6302208 -7.4128479 -84.254583 -1319.2189 0 1523800 -1319.2191 -1319.2191 -7.8592943 6.3853147 -15.184579 -14.778618 -1319.2191 0 1523900 -1319.2191 -1319.2191 -0.84350097 -3.5636454 0.88315608 0.14998644 -1319.2191 0 1524000 -1319.2191 -1319.2191 0.032105453 -0.0094580958 0.086388887 0.019385569 -1319.2191 0 1524083 -1319.2191 -1319.2191 0.0074013682 0.014706084 0.0039450659 0.0035529541 -1319.2191 0 Loop time of 0.817273 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.19894995 -1319.21906025 -1319.21906025 Force two-norm initial, final = 6.32634 8.58957e-05 Force max component initial, final = 5.93012 1.84566e-05 Final line search alpha, max atom move = 1 1.84566e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57736 | 0.57736 | 0.57736 | 0.0 | 70.65 Neigh | 0.13945 | 0.13945 | 0.13945 | 0.0 | 17.06 Comm | 0.033402 | 0.033402 | 0.033402 | 0.0 | 4.09 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.07 Other | | 0.06641 | | | 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: 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 = 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 : 1524083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524083 -1319.6919 -1319.6919 -2405.0219 1090.0236 -1250.7601 -7054.3291 -1319.6919 0 1524100 -1319.7175 -1319.7175 -162.60674 -98.470947 -137.8261 -251.52317 -1319.7175 0 1524200 -1319.7217 -1319.7217 56.677386 -25.665324 125.19888 70.498604 -1319.7217 0 1524300 -1319.7218 -1319.7218 -1.297934 1.1701422 0.49987198 -5.5638162 -1319.7218 0 1524400 -1319.7218 -1319.7218 -1.1086499 1.8994628 -1.9576718 -3.2677407 -1319.7218 0 1524500 -1319.7218 -1319.7218 -1.1344372 -1.2957746 -1.1858427 -0.92169433 -1319.7218 0 1524600 -1319.7218 -1319.7218 -1.2133668 -0.055543359 -2.3014636 -1.2830934 -1319.7218 0 1524700 -1319.7218 -1319.7218 -0.14178172 -0.20432115 -0.065691252 -0.15533275 -1319.7218 0 1524800 -1319.7218 -1319.7218 -0.1203765 0.011280322 -0.13170133 -0.2407085 -1319.7218 0 1524900 -1319.7218 -1319.7218 0.0011357864 0.00097211412 0.0011907379 0.0012445071 -1319.7218 0 1525000 -1319.7218 -1319.7218 -7.9321647e-07 -8.7291352e-07 -1.3596707e-06 -1.4706521e-07 -1319.7218 0 1525061 -1319.7218 -1319.7218 6.88982e-08 7.5874409e-08 1.0084031e-07 2.997988e-08 -1319.7218 0 Loop time of 2.01741 on 1 procs for 978 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.69190282 -1319.72177112 -1319.72177112 Force two-norm initial, final = 7.6487 1.4594e-10 Force max component initial, final = 7.15372 1.02235e-10 Final line search alpha, max atom move = 1 1.02235e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5461 | 1.5461 | 1.5461 | 0.0 | 76.64 Neigh | 0.20134 | 0.20134 | 0.20134 | 0.0 | 9.98 Comm | 0.067217 | 0.067217 | 0.067217 | 0.0 | 3.33 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.06 Other | | 0.2013 | | | 9.98 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: 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 = 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 : 1525061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525061 -1320.2587 -1320.2587 -2725.5538 1282.7517 -1505.1975 -7954.2156 -1320.2587 0 1525100 -1320.2949 -1320.2949 -273.19064 -433.948 -164.27444 -221.3495 -1320.2949 0 1525200 -1320.2973 -1320.2973 -233.21366 -278.54038 -220.0994 -201.00121 -1320.2973 0 1525300 -1320.2973 -1320.2973 -3.3416286 -0.7629702 -9.1170223 -0.14489329 -1320.2973 0 1525400 -1320.2973 -1320.2973 0.064538718 0.59007737 1.452376 -1.8488372 -1320.2973 0 1525500 -1320.2973 -1320.2973 2.1944606 3.1365914 1.5117451 1.9350454 -1320.2973 0 1525600 -1320.2973 -1320.2973 -0.58294634 -1.3786114 -0.6728648 0.30263721 -1320.2973 0 1525700 -1320.2973 -1320.2973 -0.016304953 -0.013604134 0.0019085464 -0.037219271 -1320.2973 0 1525800 -1320.2973 -1320.2973 -0.0070152277 -0.0051058191 -0.0088739823 -0.0070658818 -1320.2973 0 1525900 -1320.2973 -1320.2973 -1.5903856e-06 -1.150561e-06 -8.101949e-07 -2.8104009e-06 -1320.2973 0 1525950 -1320.2973 -1320.2973 -4.0877819e-07 -7.2958987e-07 -1.1101733e-07 -3.8572738e-07 -1320.2973 0 Loop time of 1.99377 on 1 procs for 889 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.25869773 -1320.29733774 -1320.29733774 Force two-norm initial, final = 8.64873 1.08345e-09 Force max component initial, final = 8.06391 7.39332e-10 Final line search alpha, max atom move = 1 7.39332e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4553 | 1.4553 | 1.4553 | 0.0 | 72.99 Neigh | 0.24878 | 0.24878 | 0.24878 | 0.0 | 12.48 Comm | 0.11331 | 0.11331 | 0.11331 | 0.0 | 5.68 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.06 Other | | 0.175 | | | 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: 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 = 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 : 1525950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525950 -1320.8646 -1320.8646 -2801.1152 1511.9589 -1683.3942 -8231.9102 -1320.8646 0 1526000 -1320.9055 -1320.9055 -203.35519 -442.31737 1.9234212 -169.67164 -1320.9055 0 1526100 -1320.9069 -1320.9069 -7.365753 5.5736669 -8.5145677 -19.156358 -1320.9069 0 1526200 -1320.907 -1320.907 -81.792849 -38.499893 -82.690696 -124.18796 -1320.907 0 1526300 -1320.907 -1320.907 -1.1347776 -0.48933906 -1.2923602 -1.6226335 -1320.907 0 1526400 -1320.907 -1320.907 0.09463403 0.085734891 0.5794825 -0.3813153 -1320.907 0 1526500 -1320.907 -1320.907 -0.12699652 -0.055259099 0.34653924 -0.67226968 -1320.907 0 1526600 -1320.907 -1320.907 0.27444336 0.046172645 0.35121426 0.42594319 -1320.907 0 1526700 -1320.907 -1320.907 -0.041951852 -0.044590037 -0.055185303 -0.026080217 -1320.907 0 1526800 -1320.907 -1320.907 -0.0051285736 -0.019164812 -0.010739777 0.014518869 -1320.907 0 1526879 -1320.907 -1320.907 0.00052991056 0.0007714792 0.00056004907 0.00025820342 -1320.907 0 Loop time of 1.78364 on 1 procs for 929 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 = -1320.86455672 -1320.90695562 -1320.90695562 Force two-norm initial, final = 9.01076 1.00685e-06 Force max component initial, final = 8.34267 7.81489e-07 Final line search alpha, max atom move = 1 7.81489e-07 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3168 | 1.3168 | 1.3168 | 0.0 | 73.83 Neigh | 0.21905 | 0.21905 | 0.21905 | 0.0 | 12.28 Comm | 0.068686 | 0.068686 | 0.068686 | 0.0 | 3.85 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.07 Other | | 0.1777 | | | 9.96 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: 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 = 186 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526879 -1321.4443 -1321.4443 -2630.9951 1643.149 -1834.8208 -7701.3136 -1321.4443 0 1526900 -1321.4768 -1321.4768 -1089.5515 -757.19584 -1575.0308 -936.42801 -1321.4768 0 1527000 -1321.4817 -1321.4817 49.702507 24.829515 -3.0794582 127.35747 -1321.4817 0 1527100 -1321.4819 -1321.4819 5.7644323 5.3894988 4.1677962 7.7360019 -1321.4819 0 1527200 -1321.4819 -1321.4819 -0.36799367 -1.4162835 0.15592673 0.15637579 -1321.4819 0 1527300 -1321.4819 -1321.4819 -1.7187983 -1.3733884 -1.4144556 -2.3685509 -1321.4819 0 1527400 -1321.4819 -1321.4819 -0.3168449 -0.49441694 -0.2755114 -0.18060636 -1321.4819 0 1527500 -1321.4819 -1321.4819 -0.0039286625 -0.036138889 0.057726258 -0.033373357 -1321.4819 0 1527600 -1321.4819 -1321.4819 -0.001865032 -0.001761635 -0.0020712742 -0.001762187 -1321.4819 0 1527642 -1321.4819 -1321.4819 -0.00082953706 -0.0010669296 -0.00063308824 -0.0007885933 -1321.4819 0 Loop time of 1.88635 on 1 procs for 763 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 = -1321.44425393 -1321.48191583 -1321.48191583 Force two-norm initial, final = 8.52986 1.77031e-06 Force max component initial, final = 7.80233 1.08041e-06 Final line search alpha, max atom move = 1 1.08041e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3758 | 1.3758 | 1.3758 | 0.0 | 72.94 Neigh | 0.26187 | 0.26187 | 0.26187 | 0.0 | 13.88 Comm | 0.06533 | 0.06533 | 0.06533 | 0.0 | 3.46 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.05 Other | | 0.1821 | | | 9.65 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: 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 = 216 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 : 1527642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527642 -1321.9009 -1321.9009 -2031.8817 1721.445 -1863.5716 -5953.5183 -1321.9009 0 1527700 -1321.9226 -1321.9226 -97.013379 -188.16278 -97.940065 -4.9372908 -1321.9226 0 1527800 -1321.9234 -1321.9234 5.2036437 -10.051564 34.21533 -8.5528343 -1321.9234 0 1527900 -1321.9234 -1321.9234 9.2087152 11.209934 22.190698 -5.7744861 -1321.9234 0 1528000 -1321.9234 -1321.9234 -1.8606486 -3.960151 2.4119871 -4.0337817 -1321.9234 0 1528100 -1321.9234 -1321.9234 -0.0055684584 -0.0001298076 -0.0062143623 -0.010361205 -1321.9234 0 1528200 -1321.9234 -1321.9234 0.00046806649 0.00055607977 0.00046409249 0.00038402722 -1321.9234 0 1528300 -1321.9234 -1321.9234 9.227226e-06 -7.3689741e-05 7.1009611e-05 3.0361808e-05 -1321.9234 0 1528400 -1321.9234 -1321.9234 2.5882912e-08 2.2287928e-07 9.8964586e-08 -2.4419513e-07 -1321.9234 0 1528500 -1321.9234 -1321.9234 1.5864104e-08 1.45189e-08 1.9429804e-08 1.3643609e-08 -1321.9234 0 1528557 -1321.9234 -1321.9234 1.7027021e-08 6.0170132e-09 1.1337603e-08 3.3726448e-08 -1321.9234 0 Loop time of 1.89139 on 1 procs for 915 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.90086563 -1321.92343914 -1321.92343914 Force two-norm initial, final = 6.8119 4.45297e-11 Force max component initial, final = 6.02976 3.41605e-11 Final line search alpha, max atom move = 1 3.41605e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4175 | 1.4175 | 1.4175 | 0.0 | 74.94 Neigh | 0.22886 | 0.22886 | 0.22886 | 0.0 | 12.10 Comm | 0.068163 | 0.068163 | 0.068163 | 0.0 | 3.60 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.07 Other | | 0.1754 | | | 9.27 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: 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 = 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 : 1528557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528557 -1322.1109 -1322.1109 -879.47414 1759.7985 -1703.5633 -2694.6577 -1322.1109 0 1528600 -1322.1155 -1322.1155 -25.634592 6.9859912 -28.625742 -55.264024 -1322.1155 0 1528700 -1322.1157 -1322.1157 5.3268876 3.5813227 10.778271 1.6210689 -1322.1157 0 1528800 -1322.1157 -1322.1157 0.33035665 0.078742811 0.14414622 0.76818091 -1322.1157 0 1528900 -1322.1157 -1322.1157 0.042082083 -0.75899575 -0.63677457 1.5220166 -1322.1157 0 1529000 -1322.1157 -1322.1157 0.065895768 0.20757317 -0.21789657 0.20801071 -1322.1157 0 1529100 -1322.1157 -1322.1157 -0.00013704477 0.00066806793 0.0010691413 -0.0021483436 -1322.1157 0 1529200 -1322.1157 -1322.1157 -3.4403824e-06 -2.9902612e-05 3.4702374e-05 -1.5120908e-05 -1322.1157 0 1529252 -1322.1157 -1322.1157 -3.8373823e-05 -2.8577294e-05 4.5267845e-05 -0.00013181202 -1322.1157 0 Loop time of 1.4188 on 1 procs for 695 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.11094215 -1322.11570048 -1322.11570048 Force two-norm initial, final = 3.78317 1.4471e-07 Force max component initial, final = 2.72856 1.33475e-07 Final line search alpha, max atom move = 1 1.33475e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0391 | 1.0391 | 1.0391 | 0.0 | 73.24 Neigh | 0.16792 | 0.16792 | 0.16792 | 0.0 | 11.84 Comm | 0.064281 | 0.064281 | 0.064281 | 0.0 | 4.53 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.07 Other | | 0.1464 | | | 10.32 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: 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 = 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 : 1529252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529252 -1321.9708 -1321.9708 709.35188 1621.299 -1391.7553 1898.512 -1321.9708 0 1529300 -1321.9729 -1321.9729 13.364437 41.52713 -45.519272 44.085452 -1321.9729 0 1529400 -1321.973 -1321.973 1.7472067 7.0972863 1.7677269 -3.6233931 -1321.973 0 1529500 -1321.973 -1321.973 3.5477815 5.5494727 1.4610801 3.6327918 -1321.973 0 1529600 -1321.973 -1321.973 -0.073997095 -0.20767701 0.15627483 -0.17058911 -1321.973 0 1529641 -1321.973 -1321.973 -0.042148652 -0.042319065 -0.029614742 -0.05451215 -1321.973 0 Loop time of 1.15517 on 1 procs for 389 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.97076682 -1321.9730257 -1321.9730257 Force two-norm initial, final = 2.9554 8.46082e-05 Force max component initial, final = 1.92221 5.5192e-05 Final line search alpha, max atom move = 1 5.5192e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85746 | 0.85746 | 0.85746 | 0.0 | 74.23 Neigh | 0.16956 | 0.16956 | 0.16956 | 0.0 | 14.68 Comm | 0.044122 | 0.044122 | 0.044122 | 0.0 | 3.82 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.04 Other | | 0.0834 | | | 7.22 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: 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 = 132 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529641 -1321.4645 -1321.4645 2516.0444 1364.591 -861.60324 7045.1453 -1321.4645 0 1529700 -1321.4908 -1321.4908 -126.42143 -152.89 24.8692 -251.24349 -1321.4908 0 1529800 -1321.4919 -1321.4919 -26.702932 -35.764882 -38.956528 -5.387385 -1321.4919 0 1529900 -1321.4919 -1321.4919 -11.935939 -30.503691 30.798958 -36.103083 -1321.4919 0 1530000 -1321.4919 -1321.4919 -1.0714094 -0.56010574 -1.3071293 -1.3469931 -1321.4919 0 1530100 -1321.4919 -1321.4919 -0.28310795 -0.43227469 0.29095794 -0.70800711 -1321.4919 0 1530200 -1321.4919 -1321.4919 0.099659211 0.4235706 0.004188381 -0.12878135 -1321.4919 0 1530300 -1321.4919 -1321.4919 0.22460953 0.12716523 0.33683484 0.20982852 -1321.4919 0 1530400 -1321.4919 -1321.4919 -0.075319081 -0.032673581 -0.090474758 -0.1028089 -1321.4919 0 1530455 -1321.4919 -1321.4919 0.0056836872 0.0030692739 0.0092082278 0.0047735599 -1321.4919 0 Loop time of 2.89606 on 1 procs for 814 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.46449069 -1321.49190887 -1321.49190887 Force two-norm initial, final = 7.64179 1.11437e-05 Force max component initial, final = 7.13361 9.32667e-06 Final line search alpha, max atom move = 1 9.32667e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0059 | 2.0059 | 2.0059 | 0.0 | 69.26 Neigh | 0.39813 | 0.39813 | 0.39813 | 0.0 | 13.75 Comm | 0.19277 | 0.19277 | 0.19277 | 0.0 | 6.66 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.04 Other | | 0.298 | | | 10.29 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: 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 = 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 : 1530455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530455 -1320.687 -1320.687 3927.4257 862.21947 -395.681 11315.739 -1320.687 0 1530500 -1320.7508 -1320.7508 -208.06364 -556.3686 115.03557 -182.85788 -1320.7508 0 1530600 -1320.7544 -1320.7544 9.0684937 50.073489 -167.62489 144.75688 -1320.7544 0 1530700 -1320.7545 -1320.7545 -7.5637856 2.740392 -24.648155 -0.78359326 -1320.7545 0 1530800 -1320.7545 -1320.7545 -2.2899848 -1.2708247 -2.1457628 -3.4533668 -1320.7545 0 1530900 -1320.7545 -1320.7545 -2.0938415 -1.8206143 -3.3852917 -1.0756186 -1320.7545 0 1531000 -1320.7545 -1320.7545 1.2872757 2.1469612 0.74883971 0.96602606 -1320.7545 0 1531100 -1320.7545 -1320.7545 0.52714275 0.49047962 0.3031229 0.78782572 -1320.7545 0 1531135 -1320.7545 -1320.7545 -0.19767205 -0.17242578 -0.34211961 -0.078470773 -1320.7545 0 Loop time of 2.76574 on 1 procs for 680 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.68697529 -1320.75446446 -1320.75446446 Force two-norm initial, final = 12.0294 0.000504796 Force max component initial, final = 11.4607 0.000346639 Final line search alpha, max atom move = 1 0.000346639 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8391 | 1.8391 | 1.8391 | 0.0 | 66.50 Neigh | 0.57106 | 0.57106 | 0.57106 | 0.0 | 20.65 Comm | 0.076292 | 0.076292 | 0.076292 | 0.0 | 2.76 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.03 Other | | 0.2781 | | | 10.05 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: 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 = 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 : 1531135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531135 -1319.7823 -1319.7823 4729.854 257.5862 -21.003638 13952.98 -1319.7823 0 1531200 -1319.8784 -1319.8784 59.927774 -363.95758 222.35959 321.38132 -1319.8784 0 1531300 -1319.8807 -1319.8807 98.652943 60.758556 93.587069 141.6132 -1319.8807 0 1531400 -1319.8807 -1319.8807 -0.44403517 -9.0380762 -0.37457557 8.0805463 -1319.8807 0 1531500 -1319.8808 -1319.8808 2.0584024 0.61451983 4.0357539 1.5249335 -1319.8808 0 1531600 -1319.8808 -1319.8808 -0.19456355 -0.20133237 -0.30349945 -0.078858825 -1319.8808 0 1531700 -1319.8808 -1319.8808 -0.1120464 -0.15389945 -0.12980473 -0.052435025 -1319.8808 0 1531800 -1319.8808 -1319.8808 -0.13821253 0.01986228 -0.4108925 -0.023607379 -1319.8808 0 1531900 -1319.8808 -1319.8808 -0.009639441 0.072970135 0.06598896 -0.16787742 -1319.8808 0 1532000 -1319.8808 -1319.8808 -6.9381047e-05 4.4481922e-05 0.00019115641 -0.00044378147 -1319.8808 0 1532100 -1319.8808 -1319.8808 -1.1566559e-05 -1.9288461e-05 -5.358846e-06 -1.005237e-05 -1319.8808 0 1532157 -1319.8808 -1319.8808 -9.7972922e-08 -2.3839493e-07 -5.3186753e-08 -2.3370768e-09 -1319.8808 0 Loop time of 2.53884 on 1 procs for 1022 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 = -1319.78230234 -1319.8807551 -1319.8807551 Force two-norm initial, final = 14.7822 2.61448e-10 Force max component initial, final = 14.1373 2.41688e-10 Final line search alpha, max atom move = 1 2.41688e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7725 | 1.7725 | 1.7725 | 0.0 | 69.82 Neigh | 0.41063 | 0.41063 | 0.41063 | 0.0 | 16.17 Comm | 0.090245 | 0.090245 | 0.090245 | 0.0 | 3.55 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.01 Modify | 0.0014362 | 0.0014362 | 0.0014362 | 0.0 | 0.06 Other | | 0.2637 | | | 10.39 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 = 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 : 1532157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532157 -1318.8676 -1318.8676 5002.7283 -197.87231 232.30976 14973.747 -1318.8676 0 1532200 -1318.973 -1318.973 175.73368 -373.72725 1080.2194 -179.29112 -1318.973 0 1532300 -1318.977 -1318.977 -23.130273 -2.2098371 12.690528 -79.871509 -1318.977 0 1532400 -1318.9772 -1318.9772 -28.152815 -6.7095495 -77.909405 0.16050865 -1318.9772 0 1532500 -1318.9772 -1318.9772 30.786239 36.817913 40.655025 14.88578 -1318.9772 0 1532600 -1318.9772 -1318.9772 -0.076752409 -1.7409224 2.4835174 -0.97285225 -1318.9772 0 1532700 -1318.9772 -1318.9772 0.6797663 0.077625426 1.3468204 0.6148531 -1318.9772 0 1532800 -1318.9772 -1318.9772 -1.028845 -0.78974086 -0.31682966 -1.9799644 -1318.9772 0 1532900 -1318.9772 -1318.9772 -0.001968337 -0.00080480816 -0.0083220381 0.0032218352 -1318.9772 0 1533000 -1318.9772 -1318.9772 0.0048538522 0.0044883082 0.0059386341 0.0041346144 -1318.9772 0 1533100 -1318.9772 -1318.9772 -5.129078e-06 -1.3887711e-05 9.4868063e-06 -1.0986329e-05 -1318.9772 0 1533118 -1318.9772 -1318.9772 3.0542083e-06 5.4577872e-06 -3.6231621e-06 7.3279997e-06 -1318.9772 0 Loop time of 2.92694 on 1 procs for 961 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.86764848 -1318.977205 -1318.977205 Force two-norm initial, final = 15.8502 1.83997e-08 Force max component initial, final = 15.1788 7.42788e-09 Final line search alpha, max atom move = 1 7.42788e-09 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1773 | 2.1773 | 2.1773 | 0.0 | 74.39 Neigh | 0.32389 | 0.32389 | 0.32389 | 0.0 | 11.07 Comm | 0.11937 | 0.11937 | 0.11937 | 0.0 | 4.08 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Modify | 0.023311 | 0.023311 | 0.023311 | 0.0 | 0.80 Other | | 0.2827 | | | 9.66 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: 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 = 240 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 : 1533118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533118 -1318.0109 -1318.0109 4846.5395 -483.2869 343.05748 14679.848 -1318.0109 0 1533200 -1318.1124 -1318.1124 -20.667989 -163.65223 223.67759 -122.02932 -1318.1124 0 1533300 -1318.1142 -1318.1142 3.635392 -8.5082972 8.596545 10.817928 -1318.1142 0 1533400 -1318.1143 -1318.1143 8.4523906 11.540149 6.6761895 7.1408333 -1318.1143 0 1533500 -1318.1143 -1318.1143 13.705535 11.476303 1.5331137 28.107189 -1318.1143 0 1533600 -1318.1143 -1318.1143 -0.65134118 2.2182355 -2.1011368 -2.0711222 -1318.1143 0 1533700 -1318.1143 -1318.1143 -0.37414992 -2.15256 1.2117982 -0.18168788 -1318.1143 0 1533800 -1318.1143 -1318.1143 0.33119304 0.14771784 0.6902007 0.15566059 -1318.1143 0 1533900 -1318.1143 -1318.1143 -0.016057902 0.01609823 -0.10220267 0.037930736 -1318.1143 0 1534000 -1318.1143 -1318.1143 0.00029647922 0.0010273525 -0.0021464362 0.0020085213 -1318.1143 0 1534100 -1318.1143 -1318.1143 1.6391733e-06 4.6530392e-06 5.3575597e-06 -5.093079e-06 -1318.1143 0 1534128 -1318.1143 -1318.1143 3.3469204e-07 1.4036473e-06 1.075277e-06 -1.4748482e-06 -1318.1143 0 Loop time of 3.31076 on 1 procs for 1010 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 = -1318.01093473 -1318.1142971 -1318.1142971 Force two-norm initial, final = 15.5362 2.35167e-09 Force max component initial, final = 14.8887 1.49577e-09 Final line search alpha, max atom move = 1 1.49577e-09 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2515 | 2.2515 | 2.2515 | 0.0 | 68.00 Neigh | 0.68576 | 0.68576 | 0.68576 | 0.0 | 20.71 Comm | 0.10878 | 0.10878 | 0.10878 | 0.0 | 3.29 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Modify | 0.0014584 | 0.0014584 | 0.0014584 | 0.0 | 0.04 Other | | 0.263 | | | 7.94 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: 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 = 272 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 : 1534128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534128 -1317.2446 -1317.2446 4457.487 -665.99513 377.59836 13660.858 -1317.2446 0 1534200 -1317.3307 -1317.3307 -568.58214 1034.6287 -1430.6835 -1309.6916 -1317.3307 0 1534300 -1317.3327 -1317.3327 -29.716325 11.242074 -28.507492 -71.883556 -1317.3327 0 1534400 -1317.3327 -1317.3327 -10.082224 -19.12972 -2.6436033 -8.473347 -1317.3327 0 1534500 -1317.3327 -1317.3327 -1.5766919 1.8119834 1.0230891 -7.5651483 -1317.3327 0 1534600 -1317.3327 -1317.3327 0.18939295 0.1724361 0.26323759 0.13250514 -1317.3327 0 1534700 -1317.3327 -1317.3327 0.32863582 0.22352463 0.55912606 0.20325677 -1317.3327 0 1534800 -1317.3327 -1317.3327 -0.3115927 -0.2785869 -0.50149922 -0.15469199 -1317.3327 0 1534900 -1317.3327 -1317.3327 0.0040238134 0.0042009157 0.0025676522 0.0053028722 -1317.3327 0 1535000 -1317.3327 -1317.3327 -0.016831892 -0.0090837695 -0.014355686 -0.027056222 -1317.3327 0 1535100 -1317.3327 -1317.3327 2.0179037e-05 -9.5873242e-05 3.16458e-05 0.00012476455 -1317.3327 0 1535200 -1317.3327 -1317.3327 1.6716438e-07 -2.6635913e-08 1.7777273e-07 3.5035631e-07 -1317.3327 0 1535237 -1317.3327 -1317.3327 -5.540555e-09 -2.971779e-08 2.9548536e-08 -1.6452412e-08 -1317.3327 0 Loop time of 2.57945 on 1 procs for 1109 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.2445878 -1317.33270599 -1317.33270599 Force two-norm initial, final = 14.4508 7.20423e-11 Force max component initial, final = 13.8625 3.01743e-11 Final line search alpha, max atom move = 1 3.01743e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8421 | 1.8421 | 1.8421 | 0.0 | 71.41 Neigh | 0.37725 | 0.37725 | 0.37725 | 0.0 | 14.63 Comm | 0.12723 | 0.12723 | 0.12723 | 0.0 | 4.93 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.01 Modify | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.06 Other | | 0.231 | | | 8.95 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: 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 = 193 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 : 1535237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535237 -1316.5848 -1316.5848 3859.9063 -764.94014 383.74093 11960.918 -1316.5848 0 1535300 -1316.6518 -1316.6518 -393.22695 -876.86369 -925.49144 622.67427 -1316.6518 0 1535400 -1316.6531 -1316.6531 -54.882435 -54.737109 -77.53171 -32.378485 -1316.6531 0 1535500 -1316.6531 -1316.6531 -0.64828733 17.462606 -3.3673997 -16.040069 -1316.6531 0 1535600 -1316.6531 -1316.6531 -10.33059 -6.6450633 -25.553424 1.2067157 -1316.6531 0 1535700 -1316.6531 -1316.6531 0.024243183 0.30116978 0.10410195 -0.33254219 -1316.6531 0 1535800 -1316.6531 -1316.6531 0.0042500089 0.061415084 -0.0058228869 -0.04284217 -1316.6531 0 1535900 -1316.6531 -1316.6531 -0.036524644 -0.020294215 -0.059704909 -0.029574809 -1316.6531 0 1536000 -1316.6531 -1316.6531 -0.02900852 -0.065951827 -0.013623518 -0.0074502143 -1316.6531 0 1536100 -1316.6531 -1316.6531 0.00015071952 8.1881395e-05 0.00057592817 -0.00020565099 -1316.6531 0 1536149 -1316.6531 -1316.6531 4.9356759e-07 2.465567e-06 -1.0728878e-06 8.8023636e-08 -1316.6531 0 Loop time of 3.08165 on 1 procs for 912 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.58476711 -1316.65309907 -1316.65309907 Force two-norm initial, final = 12.6652 1.15106e-08 Force max component initial, final = 12.1436 2.66266e-09 Final line search alpha, max atom move = 1 2.66266e-09 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3398 | 2.3398 | 2.3398 | 0.0 | 75.93 Neigh | 0.35621 | 0.35621 | 0.35621 | 0.0 | 11.56 Comm | 0.15881 | 0.15881 | 0.15881 | 0.0 | 5.15 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.04 Other | | 0.2253 | | | 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: 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 = 203 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 : 1536149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536149 -1316.0308 -1316.0308 3221.6012 -792.29116 295.58476 10161.51 -1316.0308 0 1536200 -1316.0775 -1316.0775 -456.80985 16.239151 -1506.5601 119.89137 -1316.0775 0 1536300 -1316.0804 -1316.0804 -27.890599 2.0063606 -50.524763 -35.153394 -1316.0804 0 1536400 -1316.0804 -1316.0804 -3.0469699 -4.9636039 8.9961252 -13.173431 -1316.0804 0 1536500 -1316.0805 -1316.0805 -10.556011 -4.3713624 -15.705832 -11.590839 -1316.0805 0 1536600 -1316.0805 -1316.0805 0.57899265 0.07097819 0.55628812 1.1097116 -1316.0805 0 1536668 -1316.0805 -1316.0805 0.251558 0.45018424 0.011996473 0.29249329 -1316.0805 0 Loop time of 1.64612 on 1 procs for 519 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.03076343 -1316.08045398 -1316.08045398 Force two-norm initial, final = 10.7651 0.000793492 Force max component initial, final = 10.3214 0.000457469 Final line search alpha, max atom move = 1 0.000457469 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0942 | 1.0942 | 1.0942 | 0.0 | 66.47 Neigh | 0.34741 | 0.34741 | 0.34741 | 0.0 | 21.10 Comm | 0.043029 | 0.043029 | 0.043029 | 0.0 | 2.61 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.04 Other | | 0.1607 | | | 9.76 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: 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 = 186 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 : 1536668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536668 -1315.581 -1315.581 2599.8727 -741.22666 263.96627 8276.8786 -1315.581 0 1536700 -1315.6123 -1315.6123 97.217565 175.93647 251.52145 -135.80524 -1315.6123 0 1536800 -1315.6144 -1315.6144 -33.409358 -164.29144 45.526608 18.536756 -1315.6144 0 1536900 -1315.6145 -1315.6145 1.5747996 23.337331 -18.491996 -0.1209364 -1315.6145 0 1537000 -1315.6145 -1315.6145 -1.6871408 -1.8005002 -1.0965846 -2.1643377 -1315.6145 0 1537100 -1315.6145 -1315.6145 -6.8091838 -9.3731757 0.95354444 -12.00792 -1315.6145 0 1537200 -1315.6145 -1315.6145 0.00029629431 0.0036587934 0.0029992468 -0.0057691573 -1315.6145 0 1537300 -1315.6145 -1315.6145 -6.4108746e-05 -0.00050666137 0.0016958654 -0.0013815302 -1315.6145 0 1537400 -1315.6145 -1315.6145 -4.5334323e-05 -6.6656211e-05 -2.2170768e-05 -4.717599e-05 -1315.6145 0 1537448 -1315.6145 -1315.6145 1.4900494e-08 -6.2474039e-08 7.7354998e-08 2.9820524e-08 -1315.6145 0 Loop time of 2.35911 on 1 procs for 780 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.58101809 -1315.61450484 -1315.61450484 Force two-norm initial, final = 8.77662 1.15575e-10 Force max component initial, final = 8.41039 7.86257e-11 Final line search alpha, max atom move = 1 7.86257e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6618 | 1.6618 | 1.6618 | 0.0 | 70.44 Neigh | 0.44606 | 0.44606 | 0.44606 | 0.0 | 18.91 Comm | 0.077693 | 0.077693 | 0.077693 | 0.0 | 3.29 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.04 Other | | 0.1724 | | | 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: 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 = 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 : 1537448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537448 -1315.2319 -1315.2319 2055.6548 -550.64808 238.53322 6479.0793 -1315.2319 0 1537500 -1315.252 -1315.252 370.23393 80.020616 698.43574 332.24543 -1315.252 0 1537600 -1315.2525 -1315.2525 -87.580379 -79.997752 8.0280168 -190.7714 -1315.2525 0 1537700 -1315.2525 -1315.2525 -9.9989876 -6.219119 -26.486161 2.7083174 -1315.2525 0 1537800 -1315.2525 -1315.2525 -0.21905965 -0.36587865 -0.048393922 -0.24290636 -1315.2525 0 1537900 -1315.2525 -1315.2525 -0.39839174 -0.87829424 -0.86600379 0.54912282 -1315.2525 0 1538000 -1315.2525 -1315.2525 0.058206609 -0.072359813 0.1878004 0.059179244 -1315.2525 0 1538092 -1315.2525 -1315.2525 -0.0050879556 0.017227983 -0.024226288 -0.0082655617 -1315.2525 0 Loop time of 1.97992 on 1 procs for 644 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.23191764 -1315.25254649 -1315.25254649 Force two-norm initial, final = 6.86464 4.01272e-05 Force max component initial, final = 6.58573 2.46309e-05 Final line search alpha, max atom move = 1 2.46309e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4774 | 1.4774 | 1.4774 | 0.0 | 74.62 Neigh | 0.28795 | 0.28795 | 0.28795 | 0.0 | 14.54 Comm | 0.049793 | 0.049793 | 0.049793 | 0.0 | 2.51 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.04 Other | | 0.1637 | | | 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: 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 = 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 : 1538092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538092 -1314.9806 -1314.9806 1437.3104 -483.49192 147.04305 4648.3801 -1314.9806 0 1538100 -1314.9877 -1314.9877 -976.30466 -953.57437 -1989.7178 14.378191 -1314.9877 0 1538200 -1314.9913 -1314.9913 16.750686 -2.8765834 33.767279 19.361361 -1314.9913 0 1538300 -1314.9914 -1314.9914 -7.186966 4.4741286 -8.8156773 -17.219349 -1314.9914 0 1538400 -1314.9914 -1314.9914 -2.5861387 -3.2701744 1.8837144 -6.3719562 -1314.9914 0 1538500 -1314.9914 -1314.9914 -0.19844993 -0.44213382 -0.24991591 0.096699938 -1314.9914 0 1538600 -1314.9914 -1314.9914 -0.061605311 -0.02059115 -0.17783087 0.013606087 -1314.9914 0 1538608 -1314.9914 -1314.9914 -0.045887376 0.13572654 -0.10265209 -0.17073658 -1314.9914 0 Loop time of 1.49868 on 1 procs for 516 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.98059724 -1314.9914005 -1314.9914005 Force two-norm initial, final = 4.93221 0.000255532 Force max component initial, final = 4.72614 0.000173593 Final line search alpha, max atom move = 1 0.000173593 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98343 | 0.98343 | 0.98343 | 0.0 | 65.62 Neigh | 0.33952 | 0.33952 | 0.33952 | 0.0 | 22.65 Comm | 0.064991 | 0.064991 | 0.064991 | 0.0 | 4.34 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.05 Other | | 0.1099 | | | 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: 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 = 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 : 1538608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538608 -1314.8234 -1314.8234 884.88454 -328.95632 83.35615 2900.2538 -1314.8234 0 1538700 -1314.8276 -1314.8276 11.300926 19.338436 -36.088338 50.65268 -1314.8276 0 1538800 -1314.8277 -1314.8277 0.10723871 1.332248 -1.1791873 0.16865543 -1314.8277 0 1538900 -1314.8277 -1314.8277 -0.14499214 -0.5797668 -0.26077679 0.40556718 -1314.8277 0 1539000 -1314.8277 -1314.8277 0.45466735 0.066437047 -0.023633148 1.3211982 -1314.8277 0 1539100 -1314.8277 -1314.8277 0.015589258 0.0085587788 0.0096658677 0.028543128 -1314.8277 0 1539200 -1314.8277 -1314.8277 0.007079151 0.013196232 0.0038368492 0.0042043722 -1314.8277 0 1539300 -1314.8277 -1314.8277 0.0067035834 0.00064952205 0.018829094 0.00063213421 -1314.8277 0 1539400 -1314.8277 -1314.8277 -8.7713587e-05 -0.0016645236 0.00095298685 0.00044839596 -1314.8277 0 1539500 -1314.8277 -1314.8277 -1.8244871e-06 -1.5573467e-06 -5.9869969e-07 -3.3174149e-06 -1314.8277 0 1539600 -1314.8277 -1314.8277 -2.042265e-08 -7.4815679e-08 -1.4437403e-08 2.798513e-08 -1314.8277 0 1539629 -1314.8277 -1314.8277 8.1151441e-08 1.0378437e-07 2.2466028e-08 1.1720393e-07 -1314.8277 0 Loop time of 2.87405 on 1 procs for 1021 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.82339616 -1314.82765504 -1314.82765504 Force two-norm initial, final = 3.07905 1.89645e-10 Force max component initial, final = 2.94933 1.19187e-10 Final line search alpha, max atom move = 1 1.19187e-10 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2173 | 2.2173 | 2.2173 | 0.0 | 77.15 Neigh | 0.30767 | 0.30767 | 0.30767 | 0.0 | 10.71 Comm | 0.13353 | 0.13353 | 0.13353 | 0.0 | 4.65 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.01 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.05 Other | | 0.2139 | | | 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: 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 = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539629 -1314.7591 -1314.7591 425.32882 -53.564963 100.55613 1228.9953 -1314.7591 0 1539700 -1314.7598 -1314.7598 8.4848075 6.0166665 11.737448 7.7003076 -1314.7598 0 1539800 -1314.7598 -1314.7598 -0.75845462 -3.0082388 -4.9316576 5.6645325 -1314.7598 0 1539900 -1314.7598 -1314.7598 0.064035746 -1.3758372 0.11032144 1.457623 -1314.7598 0 1540000 -1314.7598 -1314.7598 2.2783857 2.6208891 2.4484767 1.7657911 -1314.7598 0 1540100 -1314.7598 -1314.7598 -0.0035949783 -0.0032963528 -0.0068563188 -0.00063226338 -1314.7598 0 1540200 -1314.7598 -1314.7598 -0.00020111646 -0.00013081294 -0.0002695834 -0.00020295304 -1314.7598 0 1540298 -1314.7598 -1314.7598 -7.8934851e-05 -4.7403108e-05 -0.00013986756 -4.9533888e-05 -1314.7598 0 Loop time of 1.29945 on 1 procs for 669 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.75905141 -1314.75981309 -1314.75981309 Force two-norm initial, final = 1.30007 1.59015e-07 Force max component initial, final = 1.24994 1.42258e-07 Final line search alpha, max atom move = 1 1.42258e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0041 | 1.0041 | 1.0041 | 0.0 | 77.27 Neigh | 0.10246 | 0.10246 | 0.10246 | 0.0 | 7.88 Comm | 0.070323 | 0.070323 | 0.070323 | 0.0 | 5.41 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.07 Other | | 0.1214 | | | 9.35 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: 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 = 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 : 1540298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540298 -1314.7869 -1314.7869 -133.73898 63.805761 -15.868593 -449.15412 -1314.7869 0 1540300 -1314.7869 -1314.7869 -72.360015 -107.75048 -97.772953 -11.556612 -1314.7869 0 1540400 -1314.787 -1314.787 0.56801783 2.2376424 1.4555351 -1.989124 -1314.787 0 1540500 -1314.787 -1314.787 0.087853997 -0.64571613 0.027417235 0.88186088 -1314.787 0 1540600 -1314.787 -1314.787 -0.058512564 0.020053457 -0.046190658 -0.14940049 -1314.787 0 1540698 -1314.787 -1314.787 -0.082972129 -0.14281967 -0.093135212 -0.012961508 -1314.787 0 Loop time of 0.921866 on 1 procs for 400 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.78689644 -1314.78700451 -1314.78700451 Force two-norm initial, final = 0.479068 0.000182591 Force max component initial, final = 0.456835 0.000145259 Final line search alpha, max atom move = 1 0.000145259 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75261 | 0.75261 | 0.75261 | 0.0 | 81.64 Neigh | 0.064898 | 0.064898 | 0.064898 | 0.0 | 7.04 Comm | 0.02846 | 0.02846 | 0.02846 | 0.0 | 3.09 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.06 Other | | 0.07524 | | | 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: 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 = 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 : 1540698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540698 -1314.9067 -1314.9067 -616.06209 241.85298 -32.269306 -2057.77 -1314.9067 0 1540700 -1314.9068 -1314.9068 -326.26671 -481.31121 -447.45255 -50.036375 -1314.9068 0 1540800 -1314.909 -1314.909 46.452708 275.50937 -33.792241 -102.35901 -1314.909 0 1540900 -1314.909 -1314.909 2.9019157 4.8078597 4.9126924 -1.0148049 -1314.909 0 1541000 -1314.909 -1314.909 0.86500595 -4.2562334 2.7785021 4.0727491 -1314.909 0 1541090 -1314.909 -1314.909 -0.2758087 -0.44503391 -0.12269534 -0.25969686 -1314.909 0 Loop time of 1.32473 on 1 procs for 392 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 = -1314.90668814 -1314.90896517 -1314.90896517 Force two-norm initial, final = 2.1854 0.000692911 Force max component initial, final = 2.09292 0.000452592 Final line search alpha, max atom move = 1 0.000452592 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89885 | 0.89885 | 0.89885 | 0.0 | 67.85 Neigh | 0.26842 | 0.26842 | 0.26842 | 0.0 | 20.26 Comm | 0.050699 | 0.050699 | 0.050699 | 0.0 | 3.83 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.04 Other | | 0.1062 | | | 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: 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 = 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 : 1541090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541090 -1315.1203 -1315.1203 -1111.4704 396.65038 -97.366372 -3633.6953 -1315.1203 0 1541100 -1315.1256 -1315.1256 -1181.4074 -2860.9866 -978.95024 295.71469 -1315.1256 0 1541200 -1315.1274 -1315.1274 60.778621 -3.6097637 189.64027 -3.6946433 -1315.1274 0 1541300 -1315.1275 -1315.1275 -2.1101104 0.11677778 5.6207008 -12.06781 -1315.1275 0 1541400 -1315.1275 -1315.1275 -0.87344533 -1.2368634 -0.46439788 -0.91907467 -1315.1275 0 1541500 -1315.1275 -1315.1275 -0.085412476 -0.25698986 -0.01308822 0.013840648 -1315.1275 0 1541600 -1315.1275 -1315.1275 -0.0076663174 -0.015287563 -0.0068419312 -0.00086945793 -1315.1275 0 1541700 -1315.1275 -1315.1275 -0.026171349 -0.061137111 -0.015233317 -0.0021436191 -1315.1275 0 1541800 -1315.1275 -1315.1275 -0.0058742001 -0.0053160146 -0.0058922701 -0.0064143156 -1315.1275 0 1541900 -1315.1275 -1315.1275 2.0689063e-06 -8.2898883e-07 4.4545095e-06 2.5811984e-06 -1315.1275 0 1541987 -1315.1275 -1315.1275 -5.7725658e-08 -5.1782346e-08 -2.9988289e-08 -9.1406339e-08 -1315.1275 0 Loop time of 2.64612 on 1 procs for 897 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.12028298 -1315.12749157 -1315.12749157 Force two-norm initial, final = 3.85635 1.17233e-10 Force max component initial, final = 3.69543 9.29594e-11 Final line search alpha, max atom move = 1 9.29594e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9168 | 1.9168 | 1.9168 | 0.0 | 72.44 Neigh | 0.35564 | 0.35564 | 0.35564 | 0.0 | 13.44 Comm | 0.13536 | 0.13536 | 0.13536 | 0.0 | 5.12 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.05 Other | | 0.2368 | | | 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: 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 = 144 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541987 -1315.4298 -1315.4298 -1641.5419 438.25295 -171.37109 -5191.5075 -1315.4298 0 1542000 -1315.4417 -1315.4417 -219.19445 -185.02477 -164.87842 -307.68015 -1315.4417 0 1542100 -1315.4447 -1315.4447 -27.236199 -44.621795 -2.6038766 -34.482927 -1315.4447 0 1542200 -1315.4447 -1315.4447 -28.62349 -27.782762 -24.260671 -33.827037 -1315.4447 0 1542300 -1315.4447 -1315.4447 5.6415421 1.5618857 6.6262952 8.7364454 -1315.4447 0 1542400 -1315.4447 -1315.4447 -0.56253643 -0.84549654 -0.26415318 -0.57795956 -1315.4447 0 1542500 -1315.4447 -1315.4447 -0.39279694 -0.48132468 -0.276618 -0.42044815 -1315.4447 0 1542600 -1315.4447 -1315.4447 -0.38459725 -0.26742751 -0.01900862 -0.86735564 -1315.4447 0 1542700 -1315.4447 -1315.4447 0.50420704 0.69778409 0.54399997 0.27083707 -1315.4447 0 1542800 -1315.4447 -1315.4447 -0.0049275665 -0.024166147 0.0011375772 0.0082458702 -1315.4447 0 1542900 -1315.4447 -1315.4447 0.0050604649 0.035852762 -0.043136965 0.022465597 -1315.4447 0 1543000 -1315.4447 -1315.4447 0.015766783 0.017599053 0.021252446 0.0084488513 -1315.4447 0 1543100 -1315.4447 -1315.4447 -7.7513375e-07 0.0003306361 -0.00028619668 -4.6764828e-05 -1315.4447 0 1543200 -1315.4447 -1315.4447 -6.4495958e-08 2.2922341e-07 -6.9281205e-07 2.7010077e-07 -1315.4447 0 1543221 -1315.4447 -1315.4447 1.8016228e-08 2.0696516e-08 3.2796707e-08 5.5545981e-10 -1315.4447 0 Loop time of 3.11049 on 1 procs for 1234 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.42977005 -1315.44474816 -1315.44474816 Force two-norm initial, final = 5.49807 5.79677e-11 Force max component initial, final = 5.27888 3.33417e-11 Final line search alpha, max atom move = 1 3.33417e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.356 | 2.356 | 2.356 | 0.0 | 75.74 Neigh | 0.3447 | 0.3447 | 0.3447 | 0.0 | 11.08 Comm | 0.11342 | 0.11342 | 0.11342 | 0.0 | 3.65 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.01 Modify | 0.0018015 | 0.0018015 | 0.0018015 | 0.0 | 0.06 Other | | 0.2942 | | | 9.46 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: 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 = 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 : 1543221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543221 -1315.8388 -1315.8388 -2125.5708 554.99593 -238.74963 -6692.9586 -1315.8388 0 1543300 -1315.8638 -1315.8638 194.94591 157.33345 246.26891 181.23537 -1315.8638 0 1543400 -1315.8643 -1315.8643 -5.9620364 -23.007614 10.505029 -5.3835246 -1315.8643 0 1543500 -1315.8643 -1315.8643 0.29869836 0.20417255 0.18883336 0.50308915 -1315.8643 0 1543600 -1315.8643 -1315.8643 -1.3277487 0.6418105 -1.2194608 -3.4055958 -1315.8643 0 1543700 -1315.8643 -1315.8643 0.0045317805 0.008884863 0.003485011 0.0012254675 -1315.8643 0 1543800 -1315.8643 -1315.8643 0.0031319051 0.0039095843 0.0023284536 0.0031576774 -1315.8643 0 1543900 -1315.8643 -1315.8643 0.00013181583 0.00014884534 0.00017623082 7.0371325e-05 -1315.8643 0 1544000 -1315.8643 -1315.8643 2.262529e-07 2.4123166e-06 -1.7956451e-06 6.2087213e-08 -1315.8643 0 1544007 -1315.8643 -1315.8643 -4.3888643e-07 2.9661856e-07 -6.3686374e-07 -9.7641412e-07 -1315.8643 0 Loop time of 1.69199 on 1 procs for 786 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.83884695 -1315.86427799 -1315.86427799 Force two-norm initial, final = 7.08925 1.24535e-09 Force max component initial, final = 6.80402 9.92615e-10 Final line search alpha, max atom move = 1 9.92615e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3039 | 1.3039 | 1.3039 | 0.0 | 77.06 Neigh | 0.17062 | 0.17062 | 0.17062 | 0.0 | 10.08 Comm | 0.056731 | 0.056731 | 0.056731 | 0.0 | 3.35 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.06 Other | | 0.1596 | | | 9.43 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 = 159 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 : 1544007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544007 -1316.3506 -1316.3506 -2591.0911 622.05437 -256.62284 -8138.7048 -1316.3506 0 1544100 -1316.3886 -1316.3886 -809.57497 -595.17219 -1225.0684 -608.48435 -1316.3886 0 1544200 -1316.389 -1316.389 -0.63225573 8.580683 -16.203222 5.7257722 -1316.389 0 1544300 -1316.3891 -1316.3891 -6.875289 -10.864422 -0.38235174 -9.3790938 -1316.3891 0 1544400 -1316.3891 -1316.3891 0.11444243 -0.17066877 0.66766637 -0.15367033 -1316.3891 0 1544500 -1316.3891 -1316.3891 0.054847269 -0.035919932 0.22846854 -0.028006805 -1316.3891 0 1544600 -1316.3891 -1316.3891 0.020313252 0.025693863 0.014789267 0.020456626 -1316.3891 0 1544700 -1316.3891 -1316.3891 7.4041127e-06 -4.2908476e-06 -2.7371911e-05 5.3875096e-05 -1316.3891 0 1544800 -1316.3891 -1316.3891 3.2355652e-08 7.3570505e-08 3.8549457e-09 1.9641505e-08 -1316.3891 0 1544900 -1316.3891 -1316.3891 -3.4459366e-08 2.7629478e-09 -8.2055215e-08 -2.4085831e-08 -1316.3891 0 1544974 -1316.3891 -1316.3891 -1.8966074e-08 2.4656297e-08 -8.783871e-09 -7.2770647e-08 -1316.3891 0 Loop time of 2.18066 on 1 procs for 967 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.35060216 -1316.38905223 -1316.38905223 Force two-norm initial, final = 8.61745 8.95985e-11 Force max component initial, final = 8.27128 7.39562e-11 Final line search alpha, max atom move = 1 7.39562e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6542 | 1.6542 | 1.6542 | 0.0 | 75.86 Neigh | 0.2459 | 0.2459 | 0.2459 | 0.0 | 11.28 Comm | 0.095607 | 0.095607 | 0.095607 | 0.0 | 4.38 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.05 Other | | 0.1835 | | | 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 = 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 : 1544974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544974 -1316.9675 -1316.9675 -3041.3316 638.87236 -293.68049 -9469.1867 -1316.9675 0 1545000 -1317.0162 -1317.0162 210.13936 1348.5741 576.14008 -1294.2961 -1317.0162 0 1545100 -1317.021 -1317.021 77.78147 248.89425 -3.7943156 -11.755523 -1317.021 0 1545200 -1317.0211 -1317.0211 4.270564 -2.8062992 -6.5035051 22.121496 -1317.0211 0 1545300 -1317.0211 -1317.0211 0.25278417 0.41298805 0.45987223 -0.11450777 -1317.0211 0 1545400 -1317.0211 -1317.0211 -0.41866975 -0.121173 -0.67363907 -0.46119718 -1317.0211 0 1545500 -1317.0211 -1317.0211 0.0070015036 -0.0020897652 0.020299182 0.0027950942 -1317.0211 0 1545600 -1317.0211 -1317.0211 0.0024599442 0.005547664 0.00039897412 0.0014331946 -1317.0211 0 1545700 -1317.0211 -1317.0211 0.000894299 0.0039156271 0.0011656846 -0.0023984146 -1317.0211 0 1545800 -1317.0211 -1317.0211 2.2866891e-07 -1.2799038e-07 4.7211532e-07 3.418818e-07 -1317.0211 0 1545823 -1317.0211 -1317.0211 -1.4528226e-08 1.7716414e-08 -2.1266649e-08 -4.0034442e-08 -1317.0211 0 Loop time of 2.19931 on 1 procs for 849 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.96745895 -1317.02108477 -1317.02108477 Force two-norm initial, final = 10.0255 1.03288e-10 Force max component initial, final = 9.6199 4.0672e-11 Final line search alpha, max atom move = 1 4.0672e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5714 | 1.5714 | 1.5714 | 0.0 | 71.45 Neigh | 0.34346 | 0.34346 | 0.34346 | 0.0 | 15.62 Comm | 0.084154 | 0.084154 | 0.084154 | 0.0 | 3.83 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.05 Other | | 0.1991 | | | 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: 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 = 164 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545823 -1317.6885 -1317.6885 -3458.5127 611.77127 -313.24417 -10674.065 -1317.6885 0 1545900 -1317.757 -1317.757 94.710158 103.38024 141.09779 39.652444 -1317.757 0 1546000 -1317.7582 -1317.7582 8.9138115 60.696981 -22.606667 -11.34888 -1317.7582 0 1546100 -1317.7582 -1317.7582 -15.612553 -23.617871 -5.9777696 -17.242017 -1317.7582 0 1546200 -1317.7582 -1317.7582 -1.108344 1.4776142 5.0225904 -9.8252367 -1317.7582 0 1546300 -1317.7582 -1317.7582 0.22065126 -0.93802378 -1.0297506 2.6297281 -1317.7582 0 1546400 -1317.7582 -1317.7582 0.031420247 0.1017847 -0.034652775 0.027128817 -1317.7582 0 1546500 -1317.7582 -1317.7582 0.012898131 0.023714645 -0.014505294 0.02948504 -1317.7582 0 1546600 -1317.7582 -1317.7582 -4.0018029e-06 -9.8087556e-07 -7.6970664e-06 -3.3274668e-06 -1317.7582 0 1546658 -1317.7582 -1317.7582 5.2864376e-09 3.8303502e-08 -2.1868051e-07 1.9623632e-07 -1317.7582 0 Loop time of 2.10239 on 1 procs for 835 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.68849505 -1317.75823302 -1317.75823302 Force two-norm initial, final = 11.2987 3.01998e-10 Force max component initial, final = 10.8393 2.2197e-10 Final line search alpha, max atom move = 1 2.2197e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4312 | 1.4312 | 1.4312 | 0.0 | 68.07 Neigh | 0.40793 | 0.40793 | 0.40793 | 0.0 | 19.40 Comm | 0.084564 | 0.084564 | 0.084564 | 0.0 | 4.02 Output | 0.0087159 | 0.0087159 | 0.0087159 | 0.0 | 0.41 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.05 Other | | 0.169 | | | 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: 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 = 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 : 1546658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546658 -1318.5032 -1318.5032 -3835.965 465.793 -296.58426 -11677.104 -1318.5032 0 1546700 -1318.5818 -1318.5818 -852.1758 -368.889 -1510.6902 -676.94817 -1318.5818 0 1546800 -1318.5875 -1318.5875 -16.512274 -299.7104 55.905975 194.2676 -1318.5875 0 1546900 -1318.5878 -1318.5878 46.804545 62.248013 22.136565 56.029056 -1318.5878 0 1547000 -1318.5878 -1318.5878 0.60109027 -1.3601283 -5.7399672 8.9033663 -1318.5878 0 1547100 -1318.5878 -1318.5878 1.6150436 3.691017 6.4476713 -5.2935575 -1318.5878 0 1547200 -1318.5878 -1318.5878 -0.52696436 -0.99622588 0.43264173 -1.0173089 -1318.5878 0 1547300 -1318.5878 -1318.5878 -0.065256264 -0.015454361 -0.12495586 -0.055358571 -1318.5878 0 1547400 -1318.5878 -1318.5878 -0.0031181014 0.0033913545 -0.0062142278 -0.0065314308 -1318.5878 0 1547500 -1318.5878 -1318.5878 -0.00016488897 -0.0001455839 -0.00016754823 -0.00018153478 -1318.5878 0 1547600 -1318.5878 -1318.5878 -5.485079e-07 -8.2338063e-07 -2.7632431e-07 -5.4581877e-07 -1318.5878 0 1547603 -1318.5878 -1318.5878 1.1700203e-07 5.1233937e-08 1.8605879e-07 1.1371337e-07 -1318.5878 0 Loop time of 3.04643 on 1 procs for 945 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 = -1318.50324602 -1318.58781974 -1318.58781974 Force two-norm initial, final = 12.3517 4.28727e-10 Force max component initial, final = 11.8521 1.88762e-10 Final line search alpha, max atom move = 1 1.88762e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2951 | 2.2951 | 2.2951 | 0.0 | 75.34 Neigh | 0.34907 | 0.34907 | 0.34907 | 0.0 | 11.46 Comm | 0.13716 | 0.13716 | 0.13716 | 0.0 | 4.50 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.04 Other | | 0.2637 | | | 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: 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 = 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 : 1547603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547603 -1319.3847 -1319.3847 -4053.34 248.77 -233.32938 -12175.461 -1319.3847 0 1547700 -1319.4782 -1319.4782 -397.68139 -837.77704 -500.8813 145.61417 -1319.4782 0 1547800 -1319.4785 -1319.4785 -11.600524 -11.700835 -10.000951 -13.099787 -1319.4785 0 1547900 -1319.4786 -1319.4786 -56.649349 -41.908538 -74.653671 -53.385837 -1319.4786 0 1548000 -1319.4786 -1319.4786 -0.026400443 -0.022091883 -0.056058252 -0.0010511933 -1319.4786 0 1548100 -1319.4786 -1319.4786 -0.036856879 -0.079703882 -0.00097745052 -0.029889304 -1319.4786 0 1548200 -1319.4786 -1319.4786 0.00051052603 0.0018567953 -0.0005375359 0.00021231871 -1319.4786 0 1548300 -1319.4786 -1319.4786 -4.3388865e-07 -2.1710663e-06 7.2056346e-07 1.4883685e-07 -1319.4786 0 1548313 -1319.4786 -1319.4786 -1.1109342e-06 -4.2294267e-06 1.4643572e-06 -5.6773304e-07 -1319.4786 0 Loop time of 2.44228 on 1 procs for 710 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.38465231 -1319.47855881 -1319.47855881 Force two-norm initial, final = 12.8777 4.63809e-09 Force max component initial, final = 12.3516 4.28785e-09 Final line search alpha, max atom move = 1 4.28785e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7307 | 1.7307 | 1.7307 | 0.0 | 70.87 Neigh | 0.35458 | 0.35458 | 0.35458 | 0.0 | 14.52 Comm | 0.10648 | 0.10648 | 0.10648 | 0.0 | 4.36 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.04 Other | | 0.2495 | | | 10.21 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: 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 = 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 : 1548313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548313 -1320.2817 -1320.2817 -4037.5186 -61.681232 -72.608036 -11978.266 -1320.2817 0 1548400 -1320.3712 -1320.3712 29.77105 -258.0274 -192.79417 540.13472 -1320.3712 0 1548500 -1320.3738 -1320.3738 10.610666 -4.6112877 -8.1297073 44.572994 -1320.3738 0 1548600 -1320.3738 -1320.3738 -7.3331232 1.6175286 1.7093682 -25.326267 -1320.3738 0 1548700 -1320.3738 -1320.3738 0.094884388 0.2723173 -0.23801782 0.25035368 -1320.3738 0 1548800 -1320.3738 -1320.3738 0.09492288 0.21684892 0.078496629 -0.010576914 -1320.3738 0 1548900 -1320.3738 -1320.3738 -0.082621035 0.041760596 -0.12986649 -0.15975722 -1320.3738 0 1549000 -1320.3738 -1320.3738 -0.022035307 0.094321676 -0.027510127 -0.13291747 -1320.3738 0 1549100 -1320.3738 -1320.3738 0.0088648176 0.036902294 0.029729174 -0.040037015 -1320.3738 0 1549200 -1320.3738 -1320.3738 4.2516678e-05 4.4636597e-05 6.6194697e-05 1.671874e-05 -1320.3738 0 1549300 -1320.3738 -1320.3738 7.1378447e-08 -5.5498011e-07 9.8479472e-07 -2.1567927e-07 -1320.3738 0 1549322 -1320.3738 -1320.3738 3.3589058e-07 6.9511714e-07 2.674149e-07 4.5139709e-08 -1320.3738 0 Loop time of 3.19422 on 1 procs for 1009 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.28174563 -1320.3737902 -1320.3737902 Force two-norm initial, final = 12.6709 9.63705e-10 Force max component initial, final = 12.1451 7.04354e-10 Final line search alpha, max atom move = 1 7.04354e-10 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4137 | 2.4137 | 2.4137 | 0.0 | 75.57 Neigh | 0.40304 | 0.40304 | 0.40304 | 0.0 | 12.62 Comm | 0.10825 | 0.10825 | 0.10825 | 0.0 | 3.39 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.04 Other | | 0.2677 | | | 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: 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 = 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 : 1549322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549322 -1321.1092 -1321.1092 -3679.1623 -518.11884 180.0964 -10699.464 -1321.1092 0 1549400 -1321.1809 -1321.1809 1153.074 1213.1342 1381.6613 864.42654 -1321.1809 0 1549500 -1321.183 -1321.183 -50.55599 -152.59887 -29.079117 30.01002 -1321.183 0 1549600 -1321.183 -1321.183 10.256216 20.630329 20.057988 -9.9196695 -1321.183 0 1549700 -1321.183 -1321.183 -1.2453 -0.94793031 -2.6061314 -0.18183823 -1321.183 0 1549800 -1321.183 -1321.183 0.41950932 0.63039674 0.50412539 0.12400582 -1321.183 0 1549900 -1321.183 -1321.183 0.042800825 -0.1941869 0.090986953 0.23160242 -1321.183 0 1550000 -1321.183 -1321.183 0.098417474 0.033198948 0.25928142 0.0027720524 -1321.183 0 1550089 -1321.183 -1321.183 -2.1308025e-06 -3.4567366e-05 4.0231226e-05 -1.2056268e-05 -1321.183 0 Loop time of 2.69409 on 1 procs for 767 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 = -1321.10921633 -1321.18299229 -1321.18299229 Force two-norm initial, final = 11.3379 6.95804e-08 Force max component initial, final = 10.843 4.07536e-08 Final line search alpha, max atom move = 1 4.07536e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8553 | 1.8553 | 1.8553 | 0.0 | 68.87 Neigh | 0.50032 | 0.50032 | 0.50032 | 0.0 | 18.57 Comm | 0.067088 | 0.067088 | 0.067088 | 0.0 | 2.49 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.04 Other | | 0.2702 | | | 10.03 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: 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 = 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 : 1550089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550089 -1321.7471 -1321.7471 -2745.8466 -948.87791 625.43964 -7914.1017 -1321.7471 0 1550100 -1321.7802 -1321.7802 -133.73122 -103.77764 -130.90203 -166.51401 -1321.7802 0 1550200 -1321.7875 -1321.7875 149.28652 83.648295 117.53108 246.6802 -1321.7875 0 1550300 -1321.7876 -1321.7876 -2.4542555 0.68547124 -5.193136 -2.8551018 -1321.7876 0 1550400 -1321.7876 -1321.7876 0.26615793 -11.458234 14.126842 -1.8701339 -1321.7876 0 1550500 -1321.7876 -1321.7876 0.88996272 0.85332812 0.33499801 1.481562 -1321.7876 0 1550600 -1321.7876 -1321.7876 -0.29655999 -0.6385656 -0.38256666 0.13145229 -1321.7876 0 1550700 -1321.7876 -1321.7876 0.041982055 -0.15022195 0.14214369 0.13402443 -1321.7876 0 1550800 -1321.7876 -1321.7876 -0.6986844 -1.1611058 -0.39367353 -0.54127385 -1321.7876 0 1550900 -1321.7876 -1321.7876 -0.0069299383 -0.18192456 0.060402783 0.10073196 -1321.7876 0 1551000 -1321.7876 -1321.7876 -0.054816349 -0.040962722 -0.044882156 -0.078604168 -1321.7876 0 1551100 -1321.7876 -1321.7876 -0.0047200692 -0.015214689 0.0038074253 -0.0027529434 -1321.7876 0 1551200 -1321.7876 -1321.7876 -0.001090137 -0.00060300429 -0.00075669801 -0.0019107087 -1321.7876 0 1551300 -1321.7876 -1321.7876 9.2102492e-06 1.0987339e-05 1.0553467e-05 6.0899414e-06 -1321.7876 0 1551400 -1321.7876 -1321.7876 -6.3390113e-10 -7.0757693e-10 -1.9167241e-08 1.7973115e-08 -1321.7876 0 1551408 -1321.7876 -1321.7876 -2.5495489e-08 -1.1521677e-07 8.8273547e-08 -4.9543239e-08 -1321.7876 0 Loop time of 3.74098 on 1 procs for 1319 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.74712342 -1321.78764786 -1321.78764786 Force two-norm initial, final = 8.46721 1.59889e-10 Force max component initial, final = 8.01674 1.16669e-10 Final line search alpha, max atom move = 1 1.16669e-10 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8402 | 2.8402 | 2.8402 | 0.0 | 75.92 Neigh | 0.35698 | 0.35698 | 0.35698 | 0.0 | 9.54 Comm | 0.21179 | 0.21179 | 0.21179 | 0.0 | 5.66 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.01 Modify | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 0.04 Other | | 0.3299 | | | 8.82 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: 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 = 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 : 1551408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551408 -1322.0723 -1322.0723 -1385.055 -1396.787 1105.4318 -3863.8098 -1322.0723 0 1551500 -1322.0817 -1322.0817 19.465298 18.781841 64.486824 -24.872769 -1322.0817 0 1551600 -1322.0818 -1322.0818 14.655737 18.937451 -18.328343 43.358102 -1322.0818 0 1551700 -1322.0818 -1322.0818 -1.6992102 -0.90094889 -2.1181543 -2.0785275 -1322.0818 0 1551800 -1322.0818 -1322.0818 -0.13075452 -0.49473469 -0.10730733 0.20977845 -1322.0818 0 1551900 -1322.0818 -1322.0818 -0.025361732 -0.025737764 -0.021330819 -0.029016614 -1322.0818 0 1551914 -1322.0818 -1322.0818 -0.0040960739 0.025677681 -0.023057309 -0.014908594 -1322.0818 0 Loop time of 1.80705 on 1 procs for 506 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.07233152 -1322.08183087 -1322.08183087 Force two-norm initial, final = 4.47914 3.82792e-05 Force max component initial, final = 3.91269 2.59999e-05 Final line search alpha, max atom move = 1 2.59999e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2666 | 1.2666 | 1.2666 | 0.0 | 70.09 Neigh | 0.31756 | 0.31756 | 0.31756 | 0.0 | 17.57 Comm | 0.076985 | 0.076985 | 0.076985 | 0.0 | 4.26 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.03 Other | | 0.1451 | | | 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: 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 = 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 : 1551914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551914 -1322.0281 -1322.0281 170.53103 -1847.5903 1590.3329 768.85049 -1322.0281 0 1552000 -1322.0288 -1322.0288 -8.6433235 -15.804145 39.254387 -49.380212 -1322.0288 0 1552100 -1322.0288 -1322.0288 -1.0519223 -0.4251028 -2.6962387 -0.03442538 -1322.0288 0 1552200 -1322.0288 -1322.0288 -0.80029358 -1.1740541 -0.55147977 -0.67534689 -1322.0288 0 1552300 -1322.0288 -1322.0288 0.046295021 0.10148836 0.15917788 -0.12178117 -1322.0288 0 1552312 -1322.0288 -1322.0288 -0.021813328 -0.096094395 -0.1059869 0.13664131 -1322.0288 0 Loop time of 1.2662 on 1 procs for 398 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 = -1322.02814351 -1322.02876085 -1322.02876085 Force two-norm initial, final = 2.60069 0.000309808 Force max component initial, final = 1.87069 0.000138347 Final line search alpha, max atom move = 1 0.000138347 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98318 | 0.98318 | 0.98318 | 0.0 | 77.65 Neigh | 0.09984 | 0.09984 | 0.09984 | 0.0 | 7.88 Comm | 0.04987 | 0.04987 | 0.04987 | 0.0 | 3.94 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.04 Other | | 0.1327 | | | 10.48 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: 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 = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552312 -1321.6675 -1321.6675 1674.1257 -1983.7113 1971.4822 5034.6063 -1321.6675 0 1552400 -1321.6823 -1321.6823 -55.041021 2.0370338 -147.64439 -19.515704 -1321.6823 0 1552500 -1321.6824 -1321.6824 45.084711 16.361884 67.092848 51.7994 -1321.6824 0 1552600 -1321.6824 -1321.6824 -4.4179475 -17.059377 20.166261 -16.360727 -1321.6824 0 1552700 -1321.6824 -1321.6824 -0.097177588 -0.098875969 0.030344385 -0.22300118 -1321.6824 0 1552800 -1321.6824 -1321.6824 0.073977223 0.089341531 0.063778478 0.068811659 -1321.6824 0 1552900 -1321.6824 -1321.6824 0.025646906 0.030616439 0.02167499 0.02464929 -1321.6824 0 1553000 -1321.6824 -1321.6824 0.009586371 0.00736622 0.015835134 0.0055577596 -1321.6824 0 1553100 -1321.6824 -1321.6824 -3.5394451e-06 -3.1471811e-06 -3.1578072e-06 -4.3133469e-06 -1321.6824 0 1553104 -1321.6824 -1321.6824 -1.4002036e-05 -1.0553997e-05 -1.9852155e-05 -1.1599956e-05 -1321.6824 0 Loop time of 2.55552 on 1 procs for 792 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.66747657 -1321.68242567 -1321.68242567 Force two-norm initial, final = 6.04599 2.57887e-08 Force max component initial, final = 5.09764 2.01016e-08 Final line search alpha, max atom move = 1 2.01016e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9414 | 1.9414 | 1.9414 | 0.0 | 75.97 Neigh | 0.30464 | 0.30464 | 0.30464 | 0.0 | 11.92 Comm | 0.079437 | 0.079437 | 0.079437 | 0.0 | 3.11 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.04 Other | | 0.229 | | | 8.96 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: 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 = 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 : 1553104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553104 -1321.1181 -1321.1181 2744.4747 -1929.9143 2119.539 8043.7994 -1321.1181 0 1553200 -1321.1529 -1321.1529 13.476051 -200.50664 -204.05207 444.98687 -1321.1529 0 1553300 -1321.1531 -1321.1531 -8.6854845 -17.627331 -39.070448 30.641326 -1321.1531 0 1553400 -1321.1531 -1321.1531 -2.6284926 -5.8669917 5.5835417 -7.6020277 -1321.1531 0 1553500 -1321.1531 -1321.1531 2.4933148 4.2382338 1.7157021 1.5260084 -1321.1531 0 1553600 -1321.1531 -1321.1531 0.39647173 0.057360821 -0.2098936 1.341948 -1321.1531 0 1553700 -1321.1531 -1321.1531 -0.73341077 1.4283158 -2.5980993 -1.0304489 -1321.1531 0 1553800 -1321.1531 -1321.1531 -0.30439653 -0.49614996 -0.22477487 -0.19226476 -1321.1531 0 1553900 -1321.1531 -1321.1531 0.0075751708 0.0026955121 0.012648538 0.0073814625 -1321.1531 0 1554000 -1321.1531 -1321.1531 -4.1660139e-06 -5.0118166e-06 -5.794654e-06 -1.6915713e-06 -1321.1531 0 1554001 -1321.1531 -1321.1531 1.034207e-06 2.7976058e-05 -2.3051248e-05 -1.8221889e-06 -1321.1531 0 Loop time of 2.90024 on 1 procs for 897 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.11807855 -1321.15313534 -1321.15313534 Force two-norm initial, final = 8.99958 3.69654e-08 Force max component initial, final = 8.14591 2.83442e-08 Final line search alpha, max atom move = 1 2.83442e-08 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0911 | 2.0911 | 2.0911 | 0.0 | 72.10 Neigh | 0.48547 | 0.48547 | 0.48547 | 0.0 | 16.74 Comm | 0.10846 | 0.10846 | 0.10846 | 0.0 | 3.74 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.04 Other | | 0.2138 | | | 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: 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 = 230 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 : 1554001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554001 -1321.6262 -1321.6262 -2352.9205 -453.66008 59.338059 -6664.4393 -1321.6262 0 1554100 -1321.6539 -1321.6539 37.4647 45.689234 45.905066 20.799799 -1321.6539 0 1554200 -1321.6541 -1321.6541 11.50765 7.6372974 -2.1227454 29.008398 -1321.6541 0 1554300 -1321.6541 -1321.6541 0.068654267 5.8460223 -8.6135538 2.9734943 -1321.6541 0 1554400 -1321.6541 -1321.6541 -1.3509741 0.28752181 0.75079384 -5.091238 -1321.6541 0 1554500 -1321.6541 -1321.6541 -0.15300636 0.037391927 -0.069387624 -0.42702339 -1321.6541 0 1554600 -1321.6541 -1321.6541 -0.04578462 0.032322439 -0.079130798 -0.0905455 -1321.6541 0 1554700 -1321.6541 -1321.6541 0.020556261 0.029640436 0.0025765634 0.029451785 -1321.6541 0 1554800 -1321.6541 -1321.6541 -0.00018854196 -0.00027367255 -0.00024550265 -4.6450682e-05 -1321.6541 0 1554900 -1321.6541 -1321.6541 1.3047926e-08 2.2569252e-07 6.9030434e-08 -2.5557918e-07 -1321.6541 0 1554975 -1321.6541 -1321.6541 1.3751542e-08 -1.6056755e-08 5.7066088e-08 2.4529383e-10 -1321.6541 0 Loop time of 2.22601 on 1 procs for 974 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.62615675 -1321.6541004 -1321.6541004 Force two-norm initial, final = 7.07593 6.26445e-11 Force max component initial, final = 6.75091 5.77879e-11 Final line search alpha, max atom move = 1 5.77879e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6627 | 1.6627 | 1.6627 | 0.0 | 74.70 Neigh | 0.23504 | 0.23504 | 0.23504 | 0.0 | 10.56 Comm | 0.090161 | 0.090161 | 0.090161 | 0.0 | 4.05 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.06 Other | | 0.2365 | | | 10.62 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: 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 = 200 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 : 1554975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554975 -1321.0552 -1321.0552 2933.6468 -2001.7297 2335.6294 8467.0407 -1321.0552 0 1555000 -1321.0907 -1321.0907 787.10838 948.42828 1249.028 163.86884 -1321.0907 0 1555100 -1321.094 -1321.094 1.1051815 -14.73622 75.471504 -57.419739 -1321.094 0 1555200 -1321.0941 -1321.0941 1.6407525 5.3497166 8.2175819 -8.6450411 -1321.0941 0 1555300 -1321.0941 -1321.0941 -2.0542656 -3.3349735 -7.0823579 4.2545344 -1321.0941 0 1555400 -1321.0941 -1321.0941 -2.0897289 0.95482756 -4.1766935 -3.0473208 -1321.0941 0 1555500 -1321.0941 -1321.0941 0.36591831 -1.2277313 1.6356993 0.68978689 -1321.0941 0 1555600 -1321.0941 -1321.0941 0.055822 0.11493543 -0.11444746 0.16697803 -1321.0941 0 1555700 -1321.0941 -1321.0941 -0.066829381 -0.090047498 -0.11081382 0.00037317908 -1321.0941 0 1555800 -1321.0941 -1321.0941 -0.00080378462 -0.0016650443 0.0088199859 -0.0095662955 -1321.0941 0 1555900 -1321.0941 -1321.0941 -0.00043527341 0.0019294896 0.00015261086 -0.0033879207 -1321.0941 0 1556000 -1321.0941 -1321.0941 -3.6058099e-06 1.0970055e-05 2.4456116e-05 -4.6243601e-05 -1321.0941 0 1556100 -1321.0941 -1321.0941 -8.084061e-09 1.9285038e-07 1.2328264e-07 -3.403852e-07 -1321.0941 0 1556185 -1321.0941 -1321.0941 -7.482423e-08 -1.0973531e-07 -1.36062e-07 2.1324617e-08 -1321.0941 0 Loop time of 4.31917 on 1 procs for 1210 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.05523105 -1321.09406939 -1321.09406939 Force two-norm initial, final = 9.49574 1.79239e-10 Force max component initial, final = 8.57458 1.37817e-10 Final line search alpha, max atom move = 1 1.37817e-10 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2599 | 3.2599 | 3.2599 | 0.0 | 75.48 Neigh | 0.47079 | 0.47079 | 0.47079 | 0.0 | 10.90 Comm | 0.14894 | 0.14894 | 0.14894 | 0.0 | 3.45 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.01 Modify | 0.0015836 | 0.0015836 | 0.0015836 | 0.0 | 0.04 Other | | 0.4376 | | | 10.13 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: 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 = 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 : 1556185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556185 -1320.4776 -1320.4776 3022.9548 -1764.9754 2116.5607 8717.2791 -1320.4776 0 1556200 -1320.5111 -1320.5111 -1947.1907 -2780.2963 -2022.894 -1038.3817 -1320.5111 0 1556300 -1320.5184 -1320.5184 -12.087185 -24.583452 -0.69337254 -10.98473 -1320.5184 0 1556400 -1320.5186 -1320.5186 -9.1732989 -6.1597814 -14.935923 -6.4241922 -1320.5186 0 1556500 -1320.5186 -1320.5186 4.9070857 15.168347 -5.8584433 5.4113534 -1320.5186 0 1556600 -1320.5186 -1320.5186 -0.95604995 1.1827125 -0.80570387 -3.2451585 -1320.5186 0 1556700 -1320.5186 -1320.5186 0.70458823 1.0065549 1.4472795 -0.34006967 -1320.5186 0 1556800 -1320.5186 -1320.5186 0.11376001 -0.18280533 0.24657135 0.27751401 -1320.5186 0 1556849 -1320.5186 -1320.5186 -0.040736168 -0.071985619 0.0068321796 -0.057055065 -1320.5186 0 Loop time of 2.57885 on 1 procs for 664 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.47758507 -1320.51861218 -1320.51861218 Force two-norm initial, final = 9.65238 0.000124016 Force max component initial, final = 8.83063 7.29543e-05 Final line search alpha, max atom move = 1 7.29543e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8773 | 1.8773 | 1.8773 | 0.0 | 72.80 Neigh | 0.44646 | 0.44646 | 0.44646 | 0.0 | 17.31 Comm | 0.12179 | 0.12179 | 0.12179 | 0.0 | 4.72 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.03 Other | | 0.1322 | | | 5.13 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: 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 = 219 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 : 1556849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556849 -1319.9536 -1319.9536 2749.334 -1528.8532 1767.7326 8009.1227 -1319.9536 0 1556900 -1319.9868 -1319.9868 -960.50462 -1137.7499 -225.73615 -1518.0278 -1319.9868 0 1557000 -1319.9884 -1319.9884 -5.7439982 -21.283893 -61.538213 65.590111 -1319.9884 0 1557100 -1319.9885 -1319.9885 -0.35043612 -14.172171 17.83943 -4.7185676 -1319.9885 0 1557200 -1319.9885 -1319.9885 1.7986627 4.0068829 3.8857553 -2.4966499 -1319.9885 0 1557300 -1319.9885 -1319.9885 -0.89081753 -0.11994437 -1.4618272 -1.0906811 -1319.9885 0 1557318 -1319.9885 -1319.9885 0.34047214 0.40840205 0.28739124 0.32562312 -1319.9885 0 Loop time of 2.03085 on 1 procs for 469 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 = -1319.95362372 -1319.98847399 -1319.98847399 Force two-norm initial, final = 8.81698 0.000843399 Force max component initial, final = 8.11585 0.000414004 Final line search alpha, max atom move = 1 0.000414004 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2901 | 1.2901 | 1.2901 | 0.0 | 63.53 Neigh | 0.51078 | 0.51078 | 0.51078 | 0.0 | 25.15 Comm | 0.098312 | 0.098312 | 0.098312 | 0.0 | 4.84 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.03 Other | | 0.1309 | | | 6.45 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: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 Neighbor list builds = 231 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 : 1557318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557318 -1319.5126 -1319.5126 2362.8341 -1248.0151 1419.4954 6917.022 -1319.5126 0 1557400 -1319.5376 -1319.5376 -607.33216 -563.73552 -1068.1231 -190.13786 -1319.5376 0 1557500 -1319.538 -1319.538 -7.6407934 -23.60166 20.080316 -19.401036 -1319.538 0 1557600 -1319.538 -1319.538 2.7285282 1.4949451 4.7740937 1.9165458 -1319.538 0 1557700 -1319.538 -1319.538 -0.59976152 -1.0787901 3.5351709 -4.2556654 -1319.538 0 1557800 -1319.538 -1319.538 -0.15250536 -0.022162274 -0.32758393 -0.10776986 -1319.538 0 1557876 -1319.538 -1319.538 -0.011896242 0.097557734 -0.073068031 -0.06017843 -1319.538 0 Loop time of 1.74765 on 1 procs for 558 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.51255637 -1319.53800555 -1319.53800555 Force two-norm initial, final = 7.57111 0.000172058 Force max component initial, final = 7.01125 9.89186e-05 Final line search alpha, max atom move = 1 9.89186e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2623 | 1.2623 | 1.2623 | 0.0 | 72.23 Neigh | 0.24445 | 0.24445 | 0.24445 | 0.0 | 13.99 Comm | 0.058923 | 0.058923 | 0.058923 | 0.0 | 3.37 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.04 Other | | 0.1811 | | | 10.36 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: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 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 : 1557876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557876 -1319.1701 -1319.1701 1900.4321 -904.34836 1113.2814 5492.3633 -1319.1701 0 1557900 -1319.1837 -1319.1837 259.71758 609.03894 -327.58424 497.69805 -1319.1837 0 1558000 -1319.1858 -1319.1858 15.972802 12.344227 15.002547 20.571633 -1319.1858 0 1558100 -1319.1859 -1319.1859 1.1440586 26.222502 47.216227 -70.006554 -1319.1859 0 1558200 -1319.1859 -1319.1859 -1.5838281 -0.85615491 -3.0218709 -0.87345849 -1319.1859 0 1558300 -1319.1859 -1319.1859 -0.10612273 0.071069161 -0.34620147 -0.043235888 -1319.1859 0 1558400 -1319.1859 -1319.1859 -0.02802222 -0.096790582 0.010903558 0.0018203639 -1319.1859 0 1558500 -1319.1859 -1319.1859 -0.00019994731 -0.00085951609 -0.0001553734 0.00041504757 -1319.1859 0 1558600 -1319.1859 -1319.1859 3.4560887e-05 -1.907636e-05 -4.8212546e-05 0.00017097157 -1319.1859 0 1558665 -1319.1859 -1319.1859 9.2983642e-08 5.5430276e-08 1.5100186e-07 7.2518791e-08 -1319.1859 0 Loop time of 2.47598 on 1 procs for 789 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 = -1319.17007332 -1319.18590441 -1319.18590441 Force two-norm initial, final = 5.98743 2.46894e-10 Force max component initial, final = 5.56862 1.53127e-10 Final line search alpha, max atom move = 1 1.53127e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8662 | 1.8662 | 1.8662 | 0.0 | 75.37 Neigh | 0.27697 | 0.27697 | 0.27697 | 0.0 | 11.19 Comm | 0.083077 | 0.083077 | 0.083077 | 0.0 | 3.36 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.04 Other | | 0.2485 | | | 10.03 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: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 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 : 1558665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558665 -1318.933 -1318.933 1284.8445 -678.82632 751.76783 3781.5919 -1318.933 0 1558700 -1318.9401 -1318.9401 58.80081 150.03402 92.481386 -66.112979 -1318.9401 0 1558800 -1318.9406 -1318.9406 -48.510124 -45.762391 -54.907267 -44.860715 -1318.9406 0 1558900 -1318.9406 -1318.9406 -13.14978 -5.8186065 -14.983466 -18.647268 -1318.9406 0 1559000 -1318.9406 -1318.9406 -0.7679466 -0.71733985 0.18540755 -1.7719075 -1318.9406 0 1559095 -1318.9406 -1318.9406 0.020199049 0.19972665 -0.10079489 -0.038334614 -1318.9406 0 Loop time of 1.64123 on 1 procs for 430 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 = -1318.93297775 -1318.94064498 -1318.94064498 Force two-norm initial, final = 4.13029 0.000230711 Force max component initial, final = 3.83491 0.000202578 Final line search alpha, max atom move = 1 0.000202578 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1202 | 1.1202 | 1.1202 | 0.0 | 68.25 Neigh | 0.3473 | 0.3473 | 0.3473 | 0.0 | 21.16 Comm | 0.051359 | 0.051359 | 0.051359 | 0.0 | 3.13 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.03 Other | | 0.1217 | | | 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 1559095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559095 -1318.8041 -1318.8041 717.18137 -325.07195 396.68597 2079.9301 -1318.8041 0 1559100 -1318.8055 -1318.8055 -1730.7394 -1961.2866 -1135.9528 -2094.9787 -1318.8055 0 1559200 -1318.8064 -1318.8064 9.1096244 11.579823 8.1486337 7.6004162 -1318.8064 0 1559300 -1318.8064 -1318.8064 -0.97148248 -3.3097952 -5.5231324 5.9184801 -1318.8064 0 1559400 -1318.8064 -1318.8064 -1.7984362 2.0057649 -2.1919842 -5.2090891 -1318.8064 0 1559480 -1318.8064 -1318.8064 -0.026452967 -0.037739039 -0.093383161 0.051763298 -1318.8064 0 Loop time of 0.895442 on 1 procs for 385 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 = -1318.80408459 -1318.80642384 -1318.80642384 Force two-norm initial, final = 2.26005 0.000271178 Force max component initial, final = 2.10956 9.47207e-05 Final line search alpha, max atom move = 1 9.47207e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63741 | 0.63741 | 0.63741 | 0.0 | 71.18 Neigh | 0.14827 | 0.14827 | 0.14827 | 0.0 | 16.56 Comm | 0.033347 | 0.033347 | 0.033347 | 0.0 | 3.72 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.05 Other | | 0.07584 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 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 : 1559480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559480 -1318.7837 -1318.7837 121.80271 -59.456832 68.188744 356.67621 -1318.7837 0 1559500 -1318.7838 -1318.7838 21.631065 6.1514739 21.557468 37.184251 -1318.7838 0 1559600 -1318.7838 -1318.7838 -2.873454 2.2933833 -9.957557 -0.95618843 -1318.7838 0 1559700 -1318.7838 -1318.7838 -0.75744167 -0.56641467 -0.79392724 -0.91198308 -1318.7838 0 1559800 -1318.7838 -1318.7838 -0.029247305 -0.026835949 -0.019341921 -0.041564047 -1318.7838 0 1559900 -1318.7838 -1318.7838 -2.0628352e-08 -7.1185882e-07 -5.4330435e-07 1.1932781e-06 -1318.7838 0 1560000 -1318.7838 -1318.7838 -2.4536371e-07 -4.8624027e-07 -1.2636842e-07 -1.2348245e-07 -1318.7838 0 1560050 -1318.7838 -1318.7838 -7.5251524e-08 -3.9005954e-08 -7.3475812e-08 -1.1327281e-07 -1318.7838 0 Loop time of 1.07923 on 1 procs for 570 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 = -1318.78373502 -1318.78380657 -1318.78380657 Force two-norm initial, final = 0.38868 1.55027e-10 Force max component initial, final = 0.361788 1.14896e-10 Final line search alpha, max atom move = 1 1.14896e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86226 | 0.86226 | 0.86226 | 0.0 | 79.90 Neigh | 0.059346 | 0.059346 | 0.059346 | 0.0 | 5.50 Comm | 0.057312 | 0.057312 | 0.057312 | 0.0 | 5.31 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.07 Other | | 0.09939 | | | 9.21 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: 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 = 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 : 1560050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560050 -1318.872 -1318.872 -471.19726 208.23145 -259.84327 -1361.9799 -1318.872 0 1560100 -1318.873 -1318.873 -80.254749 -33.538427 -170.75376 -36.472057 -1318.873 0 1560200 -1318.873 -1318.873 3.4865351 4.4139385 3.8759771 2.1696896 -1318.873 0 1560300 -1318.873 -1318.873 -7.245725 -8.2104699 -1.5390105 -11.987695 -1318.873 0 1560400 -1318.873 -1318.873 -0.31217934 -0.30335192 -0.48977452 -0.14341159 -1318.873 0 1560500 -1318.873 -1318.873 -0.0014093183 0.0040335944 -0.0031269696 -0.0051345797 -1318.873 0 1560600 -1318.873 -1318.873 -1.2402024e-05 1.550985e-05 -1.2495473e-05 -4.0220447e-05 -1318.873 0 1560648 -1318.873 -1318.873 -7.1265658e-06 -9.122642e-06 -4.6294023e-06 -7.6276531e-06 -1318.873 0 Loop time of 1.37521 on 1 procs for 598 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 = -1318.8720105 -1318.87299928 -1318.87299928 Force two-norm initial, final = 1.47557 1.3767e-08 Force max component initial, final = 1.38152 9.25292e-09 Final line search alpha, max atom move = 1 9.25292e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 74.33 Neigh | 0.1712 | 0.1712 | 0.1712 | 0.0 | 12.45 Comm | 0.057321 | 0.057321 | 0.057321 | 0.0 | 4.17 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.06 Other | | 0.1236 | | | 8.98 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: 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 = 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 : 1560648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560648 -1319.0687 -1319.0687 -938.50707 571.91783 -517.68422 -2869.7548 -1319.0687 0 1560700 -1319.0733 -1319.0733 -25.951668 92.15188 -174.33383 4.32695 -1319.0733 0 1560800 -1319.0735 -1319.0735 -22.090519 -43.071097 -38.554227 15.353768 -1319.0735 0 1560900 -1319.0735 -1319.0735 -0.3276025 -1.429549 3.0746338 -2.6278924 -1319.0735 0 1561000 -1319.0735 -1319.0735 -1.4359402 -5.066994 0.6559831 0.10319027 -1319.0735 0 1561100 -1319.0735 -1319.0735 0.14699046 0.38703368 0.48975901 -0.4358213 -1319.0735 0 1561200 -1319.0735 -1319.0735 0.16609847 0.23335833 0.27108407 -0.0061469826 -1319.0735 0 1561300 -1319.0735 -1319.0735 0.076597268 0.22362301 0.014562671 -0.0083938762 -1319.0735 0 1561400 -1319.0735 -1319.0735 0.10945992 0.15698567 0.092067258 0.079326844 -1319.0735 0 1561500 -1319.0735 -1319.0735 -0.0035401238 0.015277928 -0.010325433 -0.015572866 -1319.0735 0 1561600 -1319.0735 -1319.0735 0.0093253079 0.01339992 0.016849673 -0.0022736691 -1319.0735 0 1561700 -1319.0735 -1319.0735 0.0042756927 0.0071244121 0.0082805513 -0.0025778855 -1319.0735 0 1561800 -1319.0735 -1319.0735 0.00021632521 0.0014210006 0.00030631103 -0.001078336 -1319.0735 0 1561900 -1319.0735 -1319.0735 0.00020978602 -0.00063345312 0.00029202768 0.00097078349 -1319.0735 0 1562000 -1319.0735 -1319.0735 0.00037861645 0.0011931954 0.00028388289 -0.00034122897 -1319.0735 0 1562100 -1319.0735 -1319.0735 7.2029459e-07 -0.00035266948 -0.00034998528 0.00070481564 -1319.0735 0 1562139 -1319.0735 -1319.0735 2.3251721e-07 3.4564534e-07 9.5793773e-08 2.5611253e-07 -1319.0735 0 Loop time of 4.2381 on 1 procs for 1491 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.06869024 -1319.0734903 -1319.0734903 Force two-norm initial, final = 3.13763 6.95546e-10 Force max component initial, final = 2.91076 3.50536e-10 Final line search alpha, max atom move = 1 3.50536e-10 Iterations, force evaluations = 1491 2982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3853 | 3.3853 | 3.3853 | 0.0 | 79.88 Neigh | 0.18283 | 0.18283 | 0.18283 | 0.0 | 4.31 Comm | 0.21957 | 0.21957 | 0.21957 | 0.0 | 5.18 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.01 Modify | 0.0017881 | 0.0017881 | 0.0017881 | 0.0 | 0.04 Other | | 0.4482 | | | 10.58 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 = 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 : 1562139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562139 -1319.3721 -1319.3721 -1522.4893 712.87786 -838.61771 -4441.7279 -1319.3721 0 1562200 -1319.3831 -1319.3831 -501.8864 -539.44499 -652.06412 -314.15009 -1319.3831 0 1562300 -1319.3835 -1319.3835 2.7232643 3.2060701 7.7045769 -2.740854 -1319.3835 0 1562400 -1319.3835 -1319.3835 -0.39714838 2.5847495 -1.0051846 -2.77101 -1319.3835 0 1562500 -1319.3835 -1319.3835 -4.1017952 -2.7478196 -6.2413243 -3.3162418 -1319.3835 0 1562600 -1319.3835 -1319.3835 -0.15770634 -0.30522934 0.17078697 -0.33867664 -1319.3835 0 1562693 -1319.3835 -1319.3835 -0.12875833 0.019964212 -0.188789 -0.21745019 -1319.3835 0 Loop time of 1.96688 on 1 procs for 554 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.37207045 -1319.38352587 -1319.38352587 Force two-norm initial, final = 4.82808 0.000376703 Force max component initial, final = 4.50468 0.000220536 Final line search alpha, max atom move = 1 0.000220536 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3612 | 1.3612 | 1.3612 | 0.0 | 69.20 Neigh | 0.30652 | 0.30652 | 0.30652 | 0.0 | 15.58 Comm | 0.12028 | 0.12028 | 0.12028 | 0.0 | 6.12 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.04 Other | | 0.178 | | | 9.05 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: 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 = 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 : 1562693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562693 -1319.7759 -1319.7759 -1949.381 1001.0622 -1154.7234 -5694.4819 -1319.7759 0 1562700 -1319.7895 -1319.7895 -271.71513 -511.26641 -240.58371 -63.295275 -1319.7895 0 1562800 -1319.7955 -1319.7955 48.330379 -91.51277 24.836737 211.66717 -1319.7955 0 1562900 -1319.7958 -1319.7958 3.7159147 8.0064839 4.0803359 -0.93907579 -1319.7958 0 1563000 -1319.7958 -1319.7958 1.9268192 -3.7675738 3.0516793 6.4963521 -1319.7958 0 1563100 -1319.7958 -1319.7958 0.11456833 -0.0025332266 -0.088700896 0.4349391 -1319.7958 0 1563200 -1319.7958 -1319.7958 -0.090344678 -0.0072941391 -0.1263144 -0.1374255 -1319.7958 0 1563300 -1319.7958 -1319.7958 0.011435888 -0.0084133663 0.0028843234 0.039836706 -1319.7958 0 1563388 -1319.7958 -1319.7958 -0.0037115458 -0.009583018 0.0080042448 -0.0095558643 -1319.7958 0 Loop time of 2.28253 on 1 procs for 695 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 = -1319.77588002 -1319.79577983 -1319.79577983 Force two-norm initial, final = 6.22799 1.6307e-05 Force max component initial, final = 5.77414 9.71421e-06 Final line search alpha, max atom move = 1 9.71421e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7215 | 1.7215 | 1.7215 | 0.0 | 75.42 Neigh | 0.34934 | 0.34934 | 0.34934 | 0.0 | 15.30 Comm | 0.061426 | 0.061426 | 0.061426 | 0.0 | 2.69 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.04 Other | | 0.1492 | | | 6.54 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: 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 = 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 : 1563388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563388 -1320.268 -1320.268 -2347.316 1221.145 -1453.9914 -6809.1016 -1320.268 0 1563400 -1320.2916 -1320.2916 31.150173 -5.6479249 -256.44205 355.54049 -1320.2916 0 1563500 -1320.2967 -1320.2967 106.67354 498.2488 -289.4313 111.20312 -1320.2967 0 1563600 -1320.2969 -1320.2969 0.58355684 2.541914 -3.9767183 3.1854748 -1320.2969 0 1563700 -1320.2969 -1320.2969 -2.5460285 1.6661113 -2.1388507 -7.1653461 -1320.2969 0 1563800 -1320.2969 -1320.2969 -0.27916161 -6.2394335 0.21197072 5.1899779 -1320.2969 0 1563900 -1320.2969 -1320.2969 0.0015733006 0.01058671 -0.0065543615 0.00068755287 -1320.2969 0 1564000 -1320.2969 -1320.2969 0.010362126 0.0079449716 0.0098582163 0.013283189 -1320.2969 0 1564100 -1320.2969 -1320.2969 6.0856676e-07 4.5212389e-06 -4.8674058e-06 2.1718672e-06 -1320.2969 0 1564200 -1320.2969 -1320.2969 2.3502699e-08 1.6497698e-08 1.2089934e-07 -6.688894e-08 -1320.2969 0 1564207 -1320.2969 -1320.2969 1.9345011e-08 2.1342364e-08 8.3531065e-09 2.8339562e-08 -1320.2969 0 Loop time of 2.89052 on 1 procs for 819 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.26798503 -1320.29688242 -1320.29688242 Force two-norm initial, final = 7.46608 4.82142e-11 Force max component initial, final = 6.9027 2.87301e-11 Final line search alpha, max atom move = 1 2.87301e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0063 | 2.0063 | 2.0063 | 0.0 | 69.41 Neigh | 0.42454 | 0.42454 | 0.42454 | 0.0 | 14.69 Comm | 0.12467 | 0.12467 | 0.12467 | 0.0 | 4.31 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.03 Other | | 0.3337 | | | 11.55 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: 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 = 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 : 1564207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564207 -1320.8249 -1320.8249 -2664.5034 1431.1432 -1748.6057 -7676.0478 -1320.8249 0 1564300 -1320.8606 -1320.8606 -377.82935 -441.26705 -182.20827 -510.01274 -1320.8606 0 1564400 -1320.8611 -1320.8611 0.3390137 -26.279936 13.907707 13.38927 -1320.8611 0 1564500 -1320.8611 -1320.8611 -0.043387573 -0.36241097 -2.5028676 2.7351158 -1320.8611 0 1564600 -1320.8611 -1320.8611 0.055539357 0.48451541 0.23274111 -0.55063844 -1320.8611 0 1564700 -1320.8611 -1320.8611 -0.0019919201 0.012823733 0.030167334 -0.048966828 -1320.8611 0 1564789 -1320.8611 -1320.8611 2.1613794e-05 1.7791064e-05 3.6730472e-05 1.0319847e-05 -1320.8611 0 Loop time of 2.05302 on 1 procs for 582 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 = -1320.82489188 -1320.86108492 -1320.86108492 Force two-norm initial, final = 8.43886 6.02209e-08 Force max component initial, final = 7.77933 3.72155e-08 Final line search alpha, max atom move = 1 3.72155e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4022 | 1.4022 | 1.4022 | 0.0 | 68.30 Neigh | 0.34198 | 0.34198 | 0.34198 | 0.0 | 16.66 Comm | 0.11009 | 0.11009 | 0.11009 | 0.0 | 5.36 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.03 Other | | 0.1979 | | | 9.64 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: 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 = 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 : 1564789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564789 -1321.4017 -1321.4017 -2653.9099 1719.1297 -1965.4227 -7715.4366 -1321.4017 0 1564800 -1321.4321 -1321.4321 -334.41832 -227.60912 -433.47364 -342.1722 -1321.4321 0 1564900 -1321.4389 -1321.4389 179.37958 262.6935 -187.35753 462.80277 -1321.4389 0 1565000 -1321.4392 -1321.4392 0.73163079 0.33809449 0.37998489 1.476813 -1321.4392 0 1565100 -1321.4392 -1321.4392 -16.211255 -4.1599002 -35.978425 -8.4954403 -1321.4392 0 1565200 -1321.4392 -1321.4392 1.1313651 0.5820015 2.314175 0.49791872 -1321.4392 0 1565300 -1321.4392 -1321.4392 -0.29185075 0.055603123 -0.56966921 -0.36148617 -1321.4392 0 1565400 -1321.4392 -1321.4392 -0.078250459 0.13999202 -0.099473736 -0.27526966 -1321.4392 0 1565499 -1321.4392 -1321.4392 -0.047493159 -0.002957208 -0.10740132 -0.032120947 -1321.4392 0 Loop time of 2.6217 on 1 procs for 710 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.40172598 -1321.43923029 -1321.43923029 Force two-norm initial, final = 8.58863 0.000114299 Force max component initial, final = 7.81681 0.000108789 Final line search alpha, max atom move = 1 0.000108789 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8467 | 1.8467 | 1.8467 | 0.0 | 70.44 Neigh | 0.41052 | 0.41052 | 0.41052 | 0.0 | 15.66 Comm | 0.1134 | 0.1134 | 0.1134 | 0.0 | 4.33 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.03 Other | | 0.25 | | | 9.53 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: 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 = 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 : 1565499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565499 -1321.9227 -1321.9227 -2393.9284 1881.5807 -2131.2266 -6932.1393 -1321.9227 0 1565500 -1321.9242 -1321.9242 1274.4654 2379.5818 966.38931 477.42521 -1321.9242 0 1565600 -1321.9526 -1321.9526 -85.430741 -445.32863 256.05496 -67.018562 -1321.9526 0 1565700 -1321.9527 -1321.9527 -3.7037251 -9.2319228 -1.2077908 -0.67146158 -1321.9527 0 1565800 -1321.9527 -1321.9527 4.0896528 2.7738749 8.6122039 0.88287949 -1321.9527 0 1565900 -1321.9527 -1321.9527 0.23576263 -0.050749337 -0.33303564 1.0910729 -1321.9527 0 1566000 -1321.9527 -1321.9527 0.12853374 -0.27940765 -0.3675891 1.032598 -1321.9527 0 1566100 -1321.9527 -1321.9527 -0.12108543 -0.31648444 0.1306257 -0.17739755 -1321.9527 0 1566179 -1321.9527 -1321.9527 0.023490862 -0.083075491 0.054237196 0.099310881 -1321.9527 0 Loop time of 1.47828 on 1 procs for 680 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 = -1321.92268434 -1321.95268405 -1321.95268405 Force two-norm initial, final = 7.88132 0.000197472 Force max component initial, final = 7.02108 0.000100592 Final line search alpha, max atom move = 1 0.000100592 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98126 | 0.98126 | 0.98126 | 0.0 | 66.38 Neigh | 0.28101 | 0.28101 | 0.28101 | 0.0 | 19.01 Comm | 0.072288 | 0.072288 | 0.072288 | 0.0 | 4.89 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.05 Other | | 0.1428 | | | 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: 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 = 182 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 : 1566179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566179 -1322.2796 -1322.2796 -1572.5355 2028.062 -2140.9235 -4604.745 -1322.2796 0 1566200 -1322.2918 -1322.2918 117.32724 -26.610754 -115.63188 494.22436 -1322.2918 0 1566300 -1322.2932 -1322.2932 88.326666 171.49534 175.45336 -81.968706 -1322.2932 0 1566400 -1322.2933 -1322.2933 -13.589519 -10.809634 -5.7966227 -24.162301 -1322.2933 0 1566500 -1322.2933 -1322.2933 1.6717638 1.2502005 7.0262846 -3.2611936 -1322.2933 0 1566600 -1322.2933 -1322.2933 -0.42330824 -0.73821086 0.036867364 -0.56858123 -1322.2933 0 1566700 -1322.2933 -1322.2933 -0.46175381 -0.38406483 -1.0376565 0.0364599 -1322.2933 0 1566800 -1322.2933 -1322.2933 -0.10462698 -0.054348163 -0.13550847 -0.12402431 -1322.2933 0 1566900 -1322.2933 -1322.2933 -0.0058034196 -0.0025790658 -0.011321429 -0.0035097644 -1322.2933 0 1567000 -1322.2933 -1322.2933 -0.00011746309 -0.001199943 0.0012548627 -0.00040730897 -1322.2933 0 1567025 -1322.2933 -1322.2933 4.2153656e-05 -0.00031255866 -0.00015632467 0.00059534429 -1322.2933 0 Loop time of 2.92047 on 1 procs for 846 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.27958351 -1322.29327008 -1322.29327008 Force two-norm initial, final = 5.72236 7.59475e-07 Force max component initial, final = 4.66259 6.02855e-07 Final line search alpha, max atom move = 1 6.02855e-07 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0606 | 2.0606 | 2.0606 | 0.0 | 70.56 Neigh | 0.39433 | 0.39433 | 0.39433 | 0.0 | 13.50 Comm | 0.14984 | 0.14984 | 0.14984 | 0.0 | 5.13 Output | 0.016375 | 0.016375 | 0.016375 | 0.0 | 0.56 Modify | 0.0044858 | 0.0044858 | 0.0044858 | 0.0 | 0.15 Other | | 0.2948 | | | 10.09 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: 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 = 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 : 1567025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567025 -1322.3475 -1322.3475 -229.05539 2094.1524 -1938.2058 -843.11274 -1322.3475 0 1567100 -1322.3483 -1322.3483 -18.673666 -36.860885 -0.57319886 -18.586914 -1322.3483 0 1567200 -1322.3483 -1322.3483 0.046059334 0.495004 -0.16139911 -0.19542689 -1322.3483 0 1567300 -1322.3483 -1322.3483 -0.079837959 0.21260072 -0.34878521 -0.10332939 -1322.3483 0 1567400 -1322.3483 -1322.3483 -0.063876667 0.058405397 0.027895793 -0.27793119 -1322.3483 0 1567456 -1322.3483 -1322.3483 0.26379796 -0.011809751 0.48551333 0.31769031 -1322.3483 0 Loop time of 1.38173 on 1 procs for 431 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.34752982 -1322.34829219 -1322.34829219 Force two-norm initial, final = 3.02405 0.000616676 Force max component initial, final = 2.1201 0.000491588 Final line search alpha, max atom move = 1 0.000491588 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0684 | 1.0684 | 1.0684 | 0.0 | 77.33 Neigh | 0.13347 | 0.13347 | 0.13347 | 0.0 | 9.66 Comm | 0.058462 | 0.058462 | 0.058462 | 0.0 | 4.23 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.04 Other | | 0.1207 | | | 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: 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 = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567456 -1322.0442 -1322.0442 1500.578 1952.5329 -1532.8735 4082.0745 -1322.0442 0 1567500 -1322.0535 -1322.0535 -124.9916 -94.36824 -74.722898 -205.88366 -1322.0535 0 1567600 -1322.0539 -1322.0539 3.8306446 8.0397211 -4.7960198 8.2482325 -1322.0539 0 1567700 -1322.054 -1322.054 3.5882175 1.6392771 5.5848707 3.5405047 -1322.054 0 1567800 -1322.054 -1322.054 -0.033191476 -1.5259273 1.9839812 -0.55762839 -1322.054 0 1567900 -1322.054 -1322.054 0.016005211 0.008918132 0.016608405 0.022489096 -1322.054 0 1567990 -1322.054 -1322.054 7.6554727e-05 0.0002891711 0.00013337448 -0.0001928814 -1322.054 0 Loop time of 1.87597 on 1 procs for 534 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 = -1322.04418817 -1322.05395753 -1322.05395753 Force two-norm initial, final = 5.0053 8.92273e-07 Force max component initial, final = 4.13255 2.92767e-07 Final line search alpha, max atom move = 1 2.92767e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3777 | 1.3777 | 1.3777 | 0.0 | 73.44 Neigh | 0.25365 | 0.25365 | 0.25365 | 0.0 | 13.52 Comm | 0.077957 | 0.077957 | 0.077957 | 0.0 | 4.16 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.04 Other | | 0.1658 | | | 8.84 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 = 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 : 1567990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567990 -1321.392 -1321.392 3237.3956 1613.1507 -1038.0912 9137.1274 -1321.392 0 1568000 -1321.4278 -1321.4278 2699.4819 1215.788 4741.1006 2141.5571 -1321.4278 0 1568100 -1321.4372 -1321.4372 2.2324834 12.294182 -72.794044 67.197312 -1321.4372 0 1568200 -1321.4375 -1321.4375 32.562841 22.608762 21.375574 53.704187 -1321.4375 0 1568300 -1321.4375 -1321.4375 0.12075611 0.22480018 -0.96872848 1.1061966 -1321.4375 0 1568400 -1321.4375 -1321.4375 0.15986756 1.011488 -0.97367724 0.44179188 -1321.4375 0 1568500 -1321.4375 -1321.4375 0.016962477 0.15925598 0.36055882 -0.46892737 -1321.4375 0 1568600 -1321.4375 -1321.4375 0.13184312 0.49491611 0.14744772 -0.24683446 -1321.4375 0 1568700 -1321.4375 -1321.4375 0.038535156 -0.0019678335 0.20171708 -0.084143775 -1321.4375 0 1568800 -1321.4375 -1321.4375 -0.0012688855 0.001575389 -0.0075797634 0.0021977178 -1321.4375 0 1568900 -1321.4375 -1321.4375 -0.000535812 -0.00095969907 -0.00010727873 -0.00054045819 -1321.4375 0 1569000 -1321.4375 -1321.4375 -1.1131734e-05 -5.9946598e-05 -0.00011739447 0.00014394587 -1321.4375 0 1569100 -1321.4375 -1321.4375 1.2242539e-08 -9.9363348e-07 1.0403887e-06 -1.0027629e-08 -1321.4375 0 1569162 -1321.4375 -1321.4375 -1.8089072e-07 -1.1629493e-07 -1.134708e-07 -3.1290642e-07 -1321.4375 0 Loop time of 3.97989 on 1 procs for 1172 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.39204228 -1321.43746583 -1321.43746583 Force two-norm initial, final = 9.8772 3.70227e-10 Force max component initial, final = 9.25148 3.16799e-10 Final line search alpha, max atom move = 1 3.16799e-10 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0248 | 3.0248 | 3.0248 | 0.0 | 76.00 Neigh | 0.37519 | 0.37519 | 0.37519 | 0.0 | 9.43 Comm | 0.15859 | 0.15859 | 0.15859 | 0.0 | 3.98 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.01 Modify | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.04 Other | | 0.4194 | | | 10.54 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: 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 = 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 : 1569162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569162 -1320.5141 -1320.5141 4489.1613 1036.6683 -558.11447 12988.93 -1320.5141 0 1569200 -1320.5975 -1320.5975 -590.73983 -443.94492 -958.75328 -369.52128 -1320.5975 0 1569300 -1320.6016 -1320.6016 -290.65813 -98.353336 -532.89662 -240.72445 -1320.6016 0 1569400 -1320.6017 -1320.6017 -22.455385 -19.0941 -14.671343 -33.600711 -1320.6017 0 1569500 -1320.6017 -1320.6017 -15.592783 -20.605375 -12.825826 -13.347149 -1320.6017 0 1569600 -1320.6017 -1320.6017 1.118449 1.227173 -1.4845168 3.6126907 -1320.6017 0 1569700 -1320.6017 -1320.6017 0.13271819 0.23362224 -0.47544278 0.63997511 -1320.6017 0 1569800 -1320.6017 -1320.6017 0.040402064 -0.084681017 0.19828473 0.0076024773 -1320.6017 0 1569900 -1320.6017 -1320.6017 0.0694749 0.14341793 0.012685111 0.052321662 -1320.6017 0 1569974 -1320.6017 -1320.6017 -1.1686278e-05 -6.2930165e-05 -0.00013920704 0.00016707837 -1320.6017 0 Loop time of 2.24531 on 1 procs for 812 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.51413616 -1320.60172883 -1320.60172883 Force two-norm initial, final = 13.8157 5.92267e-07 Force max component initial, final = 13.1557 1.69208e-07 Final line search alpha, max atom move = 1 1.69208e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6882 | 1.6882 | 1.6882 | 0.0 | 75.19 Neigh | 0.29421 | 0.29421 | 0.29421 | 0.0 | 13.10 Comm | 0.064858 | 0.064858 | 0.064858 | 0.0 | 2.89 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.05 Other | | 0.1969 | | | 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: 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 = 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 : 1569974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569974 -1319.5537 -1319.5537 5115.3464 378.51437 -137.61436 15105.139 -1319.5537 0 1570000 -1319.6596 -1319.6596 -643.35043 1248.2289 -2488.2331 -690.0471 -1319.6596 0 1570100 -1319.667 -1319.667 -222.76466 -580.72519 -1.0416169 -86.527179 -1319.667 0 1570200 -1319.6674 -1319.6674 -0.78230671 11.415256 0.69757139 -14.459748 -1319.6674 0 1570300 -1319.6674 -1319.6674 -8.9361426 17.707191 -20.670607 -23.845012 -1319.6674 0 1570400 -1319.6674 -1319.6674 -0.26753415 -0.69767176 -0.44630731 0.34137662 -1319.6674 0 1570500 -1319.6674 -1319.6674 0.43217667 0.10937424 0.61875379 0.56840198 -1319.6674 0 1570600 -1319.6674 -1319.6674 0.11486659 0.1177635 0.070812306 0.15602398 -1319.6674 0 1570700 -1319.6674 -1319.6674 0.0076653004 0.058547802 -0.069787896 0.034235995 -1319.6674 0 1570740 -1319.6674 -1319.6674 0.012289407 0.016989198 -0.0060775367 0.025956561 -1319.6674 0 Loop time of 2.47511 on 1 procs for 766 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.55374317 -1319.66737029 -1319.66737029 Force two-norm initial, final = 16.0031 3.25119e-05 Force max component initial, final = 15.3059 2.62994e-05 Final line search alpha, max atom move = 1 2.62994e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7615 | 1.7615 | 1.7615 | 0.0 | 71.17 Neigh | 0.42076 | 0.42076 | 0.42076 | 0.0 | 17.00 Comm | 0.10353 | 0.10353 | 0.10353 | 0.0 | 4.18 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.05 Other | | 0.188 | | | 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: 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 = 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 : 1570740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570740 -1318.6137 -1318.6137 5222.3569 -109.07786 109.4076 15666.741 -1318.6137 0 1570800 -1318.7282 -1318.7282 -886.69494 -620.05559 348.20075 -2388.23 -1318.7282 0 1570900 -1318.7322 -1318.7322 -2.6341183 -31.134164 92.156432 -68.924623 -1318.7322 0 1571000 -1318.7322 -1318.7322 -7.7989997 -30.633752 28.822704 -21.585952 -1318.7322 0 1571100 -1318.7323 -1318.7323 -24.074474 -6.6247177 -38.716678 -26.882027 -1318.7323 0 1571200 -1318.7323 -1318.7323 2.4122171 1.8958982 3.7730546 1.5676986 -1318.7323 0 1571300 -1318.7323 -1318.7323 -1.4623413 -1.5818482 1.1064757 -3.9116516 -1318.7323 0 1571400 -1318.7323 -1318.7323 0.0035990891 0.03431753 -0.054106856 0.030586594 -1318.7323 0 1571500 -1318.7323 -1318.7323 0.0011806 -0.012505482 -0.019459259 0.035506541 -1318.7323 0 1571562 -1318.7323 -1318.7323 4.0665846e-05 0.00032080248 -0.0002266183 2.7813359e-05 -1318.7323 0 Loop time of 2.16855 on 1 procs for 822 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 = -1318.61374548 -1318.73225598 -1318.73225598 Force two-norm initial, final = 16.5786 4.00532e-07 Force max component initial, final = 15.8833 3.25453e-07 Final line search alpha, max atom move = 1 3.25453e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4614 | 1.4614 | 1.4614 | 0.0 | 67.39 Neigh | 0.38006 | 0.38006 | 0.38006 | 0.0 | 17.53 Comm | 0.078714 | 0.078714 | 0.078714 | 0.0 | 3.63 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.05 Other | | 0.247 | | | 11.39 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: 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 = 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 : 1571562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571562 -1317.7481 -1317.7481 4945.586 -419.50935 199.70259 15056.565 -1317.7481 0 1571600 -1317.8503 -1317.8503 -51.135448 -91.119039 -125.39165 63.104349 -1317.8503 0 1571700 -1317.8557 -1317.8557 -670.22834 -899.57891 -256.13942 -854.9667 -1317.8557 0 1571800 -1317.8559 -1317.8559 -11.60767 -6.1882928 -7.3302516 -21.304465 -1317.8559 0 1571900 -1317.8559 -1317.8559 -1.1989527 -5.8142323 0.71418552 1.5031887 -1317.8559 0 1572000 -1317.8559 -1317.8559 -1.148279 -2.9902177 -1.7341661 1.2795468 -1317.8559 0 1572100 -1317.8559 -1317.8559 -0.22498515 0.70024723 -0.465453 -0.90974969 -1317.8559 0 1572200 -1317.8559 -1317.8559 -0.51363544 0.048292577 -1.0629087 -0.52629023 -1317.8559 0 1572300 -1317.8559 -1317.8559 0.42349143 0.12300387 0.69661482 0.45085559 -1317.8559 0 1572400 -1317.8559 -1317.8559 0.027625208 -0.10243467 0.061497945 0.12381235 -1317.8559 0 1572500 -1317.8559 -1317.8559 0.21187584 0.28228917 0.084179877 0.26915848 -1317.8559 0 1572600 -1317.8559 -1317.8559 0.034404401 0.061582251 0.033120505 0.008510448 -1317.8559 0 1572700 -1317.8559 -1317.8559 0.0046397692 0.0064558587 -0.010886449 0.018349898 -1317.8559 0 1572800 -1317.8559 -1317.8559 -0.00025600915 -0.00034315102 0.00030851949 -0.00073339592 -1317.8559 0 1572900 -1317.8559 -1317.8559 7.5849836e-07 -1.6058785e-05 2.1427525e-06 1.6191528e-05 -1317.8559 0 1573000 -1317.8559 -1317.8559 6.7356175e-08 -1.5100131e-08 3.8400887e-08 1.7876777e-07 -1317.8559 0 1573022 -1317.8559 -1317.8559 7.7031228e-07 -2.4439028e-06 1.254595e-06 3.5002447e-06 -1317.8559 0 Loop time of 3.92808 on 1 procs for 1460 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.74812248 -1317.85591541 -1317.85591541 Force two-norm initial, final = 15.9271 4.55529e-09 Force max component initial, final = 15.273 3.55041e-09 Final line search alpha, max atom move = 1 3.55041e-09 Iterations, force evaluations = 1460 2920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0502 | 3.0502 | 3.0502 | 0.0 | 77.65 Neigh | 0.34979 | 0.34979 | 0.34979 | 0.0 | 8.90 Comm | 0.1361 | 0.1361 | 0.1361 | 0.0 | 3.46 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.01 Modify | 0.0018733 | 0.0018733 | 0.0018733 | 0.0 | 0.05 Other | | 0.3898 | | | 9.92 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: 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 = 199 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 : 1573022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573022 -1316.982 -1316.982 4520.1548 -611.04874 280.66243 13890.851 -1316.982 0 1573100 -1317.0691 -1317.0691 -1.7080351 -166.05105 131.71777 29.209168 -1317.0691 0 1573200 -1317.0721 -1317.0721 -18.313956 -27.572981 -21.957984 -5.4109026 -1317.0721 0 1573300 -1317.0722 -1317.0722 0.93390981 -2.3811407 1.1902123 3.9926578 -1317.0722 0 1573400 -1317.0722 -1317.0722 -4.0816966 2.1003695 -7.6091083 -6.736351 -1317.0722 0 1573500 -1317.0722 -1317.0722 0.074985802 0.060083466 0.13745918 0.027414765 -1317.0722 0 1573579 -1317.0722 -1317.0722 0.002778278 -0.00094969338 0.018952096 -0.009667569 -1317.0722 0 Loop time of 1.32698 on 1 procs for 557 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.98204973 -1317.07216356 -1317.07216356 Force two-norm initial, final = 14.6828 3.28578e-05 Force max component initial, final = 14.0982 1.92438e-05 Final line search alpha, max atom move = 1 1.92438e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84847 | 0.84847 | 0.84847 | 0.0 | 63.94 Neigh | 0.30532 | 0.30532 | 0.30532 | 0.0 | 23.01 Comm | 0.058677 | 0.058677 | 0.058677 | 0.0 | 4.42 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.06 Other | | 0.1136 | | | 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: 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 = 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 : 1573579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573579 -1316.3264 -1316.3264 3866.0852 -721.70482 293.21117 12026.749 -1316.3264 0 1573600 -1316.3881 -1316.3881 54.414252 -267.63221 -619.23661 1050.1116 -1316.3881 0 1573700 -1316.395 -1316.395 -37.843503 287.71856 -219.37595 -181.87312 -1316.395 0 1573800 -1316.3951 -1316.3951 -11.083338 -11.110896 -28.678604 6.5394871 -1316.3951 0 1573900 -1316.3952 -1316.3952 1.7183537 4.5025092 3.4322905 -2.7797385 -1316.3952 0 1574000 -1316.3952 -1316.3952 -0.17938949 -0.61569411 -0.042211826 0.11973745 -1316.3952 0 1574100 -1316.3952 -1316.3952 -0.47784457 -0.75110146 0.043197412 -0.72562966 -1316.3952 0 1574200 -1316.3952 -1316.3952 0.02469592 0.017586524 0.050993338 0.0055078973 -1316.3952 0 1574300 -1316.3952 -1316.3952 -0.068931099 -0.075858105 -0.070476343 -0.060458849 -1316.3952 0 1574400 -1316.3952 -1316.3952 -2.6368719e-05 0.00011455591 -8.9190939e-06 -0.00018474297 -1316.3952 0 1574500 -1316.3952 -1316.3952 -3.3602382e-08 -2.2624667e-07 -1.2425392e-07 2.4969345e-07 -1316.3952 0 1574579 -1316.3952 -1316.3952 -1.364655e-07 -9.169365e-08 -1.6698124e-07 -1.5072161e-07 -1316.3952 0 Loop time of 2.9242 on 1 procs for 1000 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 = -1316.32640604 -1316.39515692 -1316.39515692 Force two-norm initial, final = 12.7274 2.61143e-10 Force max component initial, final = 12.2126 1.6963e-10 Final line search alpha, max atom move = 1 1.6963e-10 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1006 | 2.1006 | 2.1006 | 0.0 | 71.84 Neigh | 0.45712 | 0.45712 | 0.45712 | 0.0 | 15.63 Comm | 0.10943 | 0.10943 | 0.10943 | 0.0 | 3.74 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0014274 | 0.0014274 | 0.0014274 | 0.0 | 0.05 Other | | 0.2553 | | | 8.73 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: 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 = 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 : 1574579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574579 -1315.7777 -1315.7777 3231.6776 -733.93245 246.48019 10182.485 -1315.7777 0 1574600 -1315.8224 -1315.8224 34.283673 447.46302 -715.41429 370.8023 -1315.8224 0 1574700 -1315.827 -1315.827 8.5876779 61.118593 -93.986846 58.631287 -1315.827 0 1574800 -1315.8273 -1315.8273 -0.57568261 -13.191238 23.261492 -11.797302 -1315.8273 0 1574900 -1315.8273 -1315.8273 -1.6422305 -1.5923594 -1.4035992 -1.9307327 -1315.8273 0 1574950 -1315.8273 -1315.8273 -0.42307614 -0.3619557 -0.38072228 -0.52655045 -1315.8273 0 Loop time of 1.01126 on 1 procs for 371 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.77768508 -1315.82732511 -1315.82732511 Force two-norm initial, final = 10.7792 0.000758168 Force max component initial, final = 10.3445 0.000534927 Final line search alpha, max atom move = 1 0.000534927 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.659 | 0.659 | 0.659 | 0.0 | 65.17 Neigh | 0.24343 | 0.24343 | 0.24343 | 0.0 | 24.07 Comm | 0.045744 | 0.045744 | 0.045744 | 0.0 | 4.52 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.04 Other | | 0.06255 | | | 6.19 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: 59530 ave 59530 max 59530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59530 Ave neighs/atom = 513.19 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574950 -1315.3334 -1315.3334 2560.2125 -735.9085 177.23327 8239.3128 -1315.3334 0 1575000 -1315.365 -1315.365 111.93604 11.702 152.69724 171.40889 -1315.365 0 1575100 -1315.3665 -1315.3665 0.83259924 11.281523 -7.3523733 -1.4313521 -1315.3665 0 1575200 -1315.3665 -1315.3665 -0.88078682 11.769406 -15.876263 1.4644969 -1315.3665 0 1575300 -1315.3665 -1315.3665 -4.7013604 4.1098475 -5.3297892 -12.884139 -1315.3665 0 1575400 -1315.3665 -1315.3665 0.63357327 1.2503814 0.86541426 -0.21507586 -1315.3665 0 1575500 -1315.3665 -1315.3665 0.39573591 0.15667703 0.065161359 0.96536935 -1315.3665 0 1575600 -1315.3665 -1315.3665 -0.063713007 0.0032629466 -0.17433985 -0.020062116 -1315.3665 0 1575700 -1315.3665 -1315.3665 -0.00067952058 0.014361706 0.022592919 -0.038993186 -1315.3665 0 1575800 -1315.3665 -1315.3665 -0.00011159057 -0.00022668807 -0.000152835 4.4751379e-05 -1315.3665 0 1575900 -1315.3665 -1315.3665 -3.9544395e-06 3.2079593e-05 -2.0264825e-05 -2.3678086e-05 -1315.3665 0 1576000 -1315.3665 -1315.3665 -2.3748513e-07 -1.6032814e-06 -4.7427725e-07 1.3651033e-06 -1315.3665 0 1576100 -1315.3665 -1315.3665 2.9329448e-07 5.5883934e-07 2.5234712e-07 6.8696974e-08 -1315.3665 0 1576119 -1315.3665 -1315.3665 2.8710867e-08 2.8645918e-08 4.561492e-08 1.1871762e-08 -1315.3665 0 Loop time of 3.52021 on 1 procs for 1169 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.33339795 -1315.36653351 -1315.36653351 Force two-norm initial, final = 8.734 7.20881e-11 Force max component initial, final = 8.37372 4.63726e-11 Final line search alpha, max atom move = 1 4.63726e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6645 | 2.6645 | 2.6645 | 0.0 | 75.69 Neigh | 0.33466 | 0.33466 | 0.33466 | 0.0 | 9.51 Comm | 0.11876 | 0.11876 | 0.11876 | 0.0 | 3.37 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.04 Other | | 0.4005 | | | 11.38 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: 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 = 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 : 1576119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576119 -1314.9893 -1314.9893 1983.6766 -618.34155 158.10267 6411.2687 -1314.9893 0 1576200 -1315.0093 -1315.0093 30.727511 -76.935512 134.03579 35.082258 -1315.0093 0 1576300 -1315.0096 -1315.0096 3.1833518 16.292819 -3.6551593 -3.0876046 -1315.0096 0 1576400 -1315.0096 -1315.0096 3.0768177 1.4883119 8.7279902 -0.98584907 -1315.0096 0 1576500 -1315.0096 -1315.0096 -0.037049961 0.8601297 -0.67012133 -0.30115825 -1315.0096 0 1576600 -1315.0096 -1315.0096 -0.019680863 -0.026012742 -0.026032167 -0.0069976802 -1315.0096 0 1576700 -1315.0096 -1315.0096 4.5983595e-06 -6.5347889e-05 0.00012924034 -5.0097372e-05 -1315.0096 0 1576800 -1315.0096 -1315.0096 1.9946194e-07 1.1504137e-06 -5.3743289e-07 -1.459494e-08 -1315.0096 0 1576804 -1315.0096 -1315.0096 4.2183025e-08 2.2905667e-07 -2.9777814e-07 1.9527054e-07 -1315.0096 0 Loop time of 2.12226 on 1 procs for 685 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 = -1314.9893177 -1315.00956644 -1315.00956644 Force two-norm initial, final = 6.79804 5.8454e-10 Force max component initial, final = 6.51798 3.02804e-10 Final line search alpha, max atom move = 1 3.02804e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.553 | 1.553 | 1.553 | 0.0 | 73.18 Neigh | 0.25269 | 0.25269 | 0.25269 | 0.0 | 11.91 Comm | 0.053694 | 0.053694 | 0.053694 | 0.0 | 2.53 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.04 Other | | 0.2618 | | | 12.33 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: 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 : 1576804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576804 -1314.742 -1314.742 1462.6893 -393.39192 147.03894 4634.4209 -1314.742 0 1576900 -1314.7526 -1314.7526 -16.991677 2.7486406 -22.773838 -30.949835 -1314.7526 0 1577000 -1314.7527 -1314.7527 35.474077 20.167745 74.636801 11.617685 -1314.7527 0 1577100 -1314.7527 -1314.7527 -1.0121026 -2.2963056 -0.77245879 0.032456676 -1314.7527 0 1577200 -1314.7527 -1314.7527 -1.1213241 -0.38261311 -2.2711383 -0.71022084 -1314.7527 0 1577246 -1314.7527 -1314.7527 0.14067715 0.49853086 -0.053283939 -0.023215465 -1314.7527 0 Loop time of 1.71127 on 1 procs for 442 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.74197783 -1314.75265697 -1314.75265697 Force two-norm initial, final = 4.90781 0.000535774 Force max component initial, final = 4.71277 0.000507064 Final line search alpha, max atom move = 1 0.000507064 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0722 | 1.0722 | 1.0722 | 0.0 | 62.66 Neigh | 0.34006 | 0.34006 | 0.34006 | 0.0 | 19.87 Comm | 0.12042 | 0.12042 | 0.12042 | 0.0 | 7.04 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.07 Other | | 0.1773 | | | 10.36 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: 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 = 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 : 1577246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577246 -1314.5877 -1314.5877 882.62583 -301.50538 76.170113 2873.2128 -1314.5877 0 1577300 -1314.5918 -1314.5918 108.68281 -9.361653 281.20213 54.207961 -1314.5918 0 1577400 -1314.5919 -1314.5919 0.67832392 3.5993534 0.32687025 -1.8912519 -1314.5919 0 1577500 -1314.5919 -1314.5919 1.309204 1.2978898 0.32740825 2.302314 -1314.5919 0 1577600 -1314.5919 -1314.5919 -0.29201077 -0.24106846 -0.33283397 -0.30212987 -1314.5919 0 1577700 -1314.5919 -1314.5919 -0.0082371715 -0.011216957 0.0025673072 -0.016061864 -1314.5919 0 1577800 -1314.5919 -1314.5919 0.00047796807 0.00013685905 0.0010592523 0.00023779281 -1314.5919 0 1577900 -1314.5919 -1314.5919 1.7277568e-06 1.7499776e-05 -8.2542742e-06 -4.0622317e-06 -1314.5919 0 1577908 -1314.5919 -1314.5919 2.4359128e-06 1.0742298e-05 -4.9637489e-06 1.5291897e-06 -1314.5919 0 Loop time of 3.23862 on 1 procs for 662 steps with 116 atoms 35.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.58773647 -1314.59190655 -1314.59190655 Force two-norm initial, final = 3.04719 1.47291e-08 Force max component initial, final = 2.92235 1.09274e-08 Final line search alpha, max atom move = 1 1.09274e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.306 | 2.306 | 2.306 | 0.0 | 71.20 Neigh | 0.47519 | 0.47519 | 0.47519 | 0.0 | 14.67 Comm | 0.15486 | 0.15486 | 0.15486 | 0.0 | 4.78 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.03 Other | | 0.3015 | | | 9.31 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: 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 = 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 : 1577908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577908 -1314.5251 -1314.5251 385.22312 -66.419607 32.157331 1189.9316 -1314.5251 0 1578000 -1314.5258 -1314.5258 -2.7843736 -31.47581 23.672328 -0.54963937 -1314.5258 0 1578100 -1314.5258 -1314.5258 1.0918708 0.98996456 1.2002644 1.0853836 -1314.5258 0 1578200 -1314.5258 -1314.5258 -0.51085883 -0.39542308 -1.4790384 0.34188501 -1314.5258 0 1578300 -1314.5258 -1314.5258 -0.060006118 -0.14626229 -0.79812321 0.76436714 -1314.5258 0 1578400 -1314.5258 -1314.5258 -0.0080583577 0.051795077 0.0016339225 -0.077604073 -1314.5258 0 1578500 -1314.5258 -1314.5258 -0.0039013732 -0.022264229 -0.0054881317 0.016048241 -1314.5258 0 1578600 -1314.5258 -1314.5258 -0.003089143 -0.0040465433 0.02085529 -0.026076176 -1314.5258 0 1578612 -1314.5258 -1314.5258 -0.011871885 -0.067252737 0.0045449056 0.027092176 -1314.5258 0 Loop time of 2.55592 on 1 procs for 704 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.52510522 -1314.52582458 -1314.52582458 Force two-norm initial, final = 1.25654 7.42126e-05 Force max component initial, final = 1.21043 6.84147e-05 Final line search alpha, max atom move = 1 6.84147e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.98 | 1.98 | 1.98 | 0.0 | 77.47 Neigh | 0.2407 | 0.2407 | 0.2407 | 0.0 | 9.42 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 3.95 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.04 Other | | 0.2332 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578612 -1314.5535 -1314.5535 -127.23426 91.34114 -10.970371 -462.07356 -1314.5535 0 1578700 -1314.5536 -1314.5536 23.243547 3.5298528 35.679769 30.52102 -1314.5536 0 1578800 -1314.5536 -1314.5536 -0.74311214 -0.53374527 -0.73330219 -0.96228894 -1314.5536 0 1578900 -1314.5536 -1314.5536 -0.51886367 -0.28163892 -0.260805 -1.0141471 -1314.5536 0 1579000 -1314.5536 -1314.5536 0.52875375 0.56082666 -0.51613457 1.5415692 -1314.5536 0 1579023 -1314.5536 -1314.5536 -0.038071075 -0.082382212 0.0024654776 -0.034296491 -1314.5536 0 Loop time of 1.48769 on 1 procs for 411 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.55346877 -1314.553583 -1314.553583 Force two-norm initial, final = 0.496856 0.000129098 Force max component initial, final = 0.470057 8.38037e-05 Final line search alpha, max atom move = 1 8.38037e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0932 | 1.0932 | 1.0932 | 0.0 | 73.48 Neigh | 0.14359 | 0.14359 | 0.14359 | 0.0 | 9.65 Comm | 0.086182 | 0.086182 | 0.086182 | 0.0 | 5.79 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.04 Other | | 0.1641 | | | 11.03 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: 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 = 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 : 1579023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579023 -1314.6726 -1314.6726 -626.28987 184.62874 4.5115446 -2068.0099 -1314.6726 0 1579100 -1314.6749 -1314.6749 -4.9687659 33.513754 -25.001768 -23.418284 -1314.6749 0 1579200 -1314.6749 -1314.6749 -0.046701228 3.6072306 -9.2164287 5.4690945 -1314.6749 0 1579300 -1314.6749 -1314.6749 1.0923618 2.8004461 1.0928466 -0.61620728 -1314.6749 0 1579400 -1314.6749 -1314.6749 0.44450613 0.53186904 0.44496372 0.35668564 -1314.6749 0 1579500 -1314.6749 -1314.6749 0.023289332 -0.020004737 0.051429185 0.038443548 -1314.6749 0 1579600 -1314.6749 -1314.6749 0.036452211 -0.13943462 0.11250654 0.13628472 -1314.6749 0 1579700 -1314.6749 -1314.6749 0.034500558 0.020595543 0.061126547 0.021779584 -1314.6749 0 1579800 -1314.6749 -1314.6749 0.00093319045 0.00086424867 0.0010971089 0.00083821376 -1314.6749 0 1579900 -1314.6749 -1314.6749 -1.2996263e-07 -8.6800017e-07 9.9887122e-07 -5.2075895e-07 -1314.6749 0 1579979 -1314.6749 -1314.6749 -1.1727051e-08 -1.7372994e-07 2.5663579e-08 1.1288521e-07 -1314.6749 0 Loop time of 3.42352 on 1 procs for 956 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.67262894 -1314.67493636 -1314.67493636 Force two-norm initial, final = 2.18991 2.17076e-10 Force max component initial, final = 2.1037 1.76711e-10 Final line search alpha, max atom move = 1 1.76711e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6608 | 2.6608 | 2.6608 | 0.0 | 77.72 Neigh | 0.23543 | 0.23543 | 0.23543 | 0.0 | 6.88 Comm | 0.1593 | 0.1593 | 0.1593 | 0.0 | 4.65 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.04 Other | | 0.3665 | | | 10.70 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: 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 = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579979 -1314.8843 -1314.8843 -1085.9363 390.07801 -26.369801 -3621.5172 -1314.8843 0 1580000 -1314.8906 -1314.8906 52.523963 -958.63673 609.42945 506.77917 -1314.8906 0 1580100 -1314.8914 -1314.8914 -18.720831 -18.897982 -20.802989 -16.46152 -1314.8914 0 1580200 -1314.8915 -1314.8915 -1.9997624 0.53638257 -14.863595 8.3279257 -1314.8915 0 1580300 -1314.8915 -1314.8915 1.2759261 0.53634532 1.765669 1.5257641 -1314.8915 0 1580400 -1314.8915 -1314.8915 0.69796691 0.77656157 0.4237296 0.89360955 -1314.8915 0 1580500 -1314.8915 -1314.8915 -0.3400966 -0.36673568 -0.5417729 -0.1117812 -1314.8915 0 1580600 -1314.8915 -1314.8915 0.01895289 0.0084804351 0.072952071 -0.024573835 -1314.8915 0 1580700 -1314.8915 -1314.8915 -0.05665412 -0.057559558 -0.06290228 -0.049500522 -1314.8915 0 1580704 -1314.8915 -1314.8915 -0.009086897 -0.010123331 -0.0087739835 -0.0083633763 -1314.8915 0 Loop time of 2.83821 on 1 procs for 725 steps with 116 atoms 46.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.88434315 -1314.89152053 -1314.89152053 Force two-norm initial, final = 3.84208 1.70317e-05 Force max component initial, final = 3.68368 1.02953e-05 Final line search alpha, max atom move = 1 1.02953e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0787 | 2.0787 | 2.0787 | 0.0 | 73.24 Neigh | 0.38618 | 0.38618 | 0.38618 | 0.0 | 13.61 Comm | 0.06401 | 0.06401 | 0.06401 | 0.0 | 2.26 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.04 Other | | 0.3081 | | | 10.85 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: 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 = 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 : 1580704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580704 -1315.1913 -1315.1913 -1645.936 416.85865 -160.10285 -5194.5639 -1315.1913 0 1580800 -1315.2061 -1315.2061 -79.521591 159.61753 -215.06833 -183.11397 -1315.2061 0 1580900 -1315.2063 -1315.2063 -1.7492335 2.6995273 -24.645688 16.69846 -1315.2063 0 1581000 -1315.2063 -1315.2063 1.1678588 0.55447714 2.103385 0.84571425 -1315.2063 0 1581100 -1315.2063 -1315.2063 -0.065672431 -0.13546258 0.13254511 -0.19409982 -1315.2063 0 1581200 -1315.2063 -1315.2063 -0.10764717 -0.48849234 -0.16193374 0.32748457 -1315.2063 0 1581300 -1315.2063 -1315.2063 -0.0093880297 -0.13770174 -0.059452349 0.16899 -1315.2063 0 1581400 -1315.2063 -1315.2063 -0.2325283 -0.23655952 -0.13386828 -0.32715711 -1315.2063 0 1581500 -1315.2063 -1315.2063 0.011581541 0.027124955 0.0079583891 -0.0003387214 -1315.2063 0 1581600 -1315.2063 -1315.2063 0.00080738482 -0.00467407 0.0031436753 0.0039525492 -1315.2063 0 1581700 -1315.2063 -1315.2063 0.00086798843 -0.0053217135 0.0023899339 0.0055357449 -1315.2063 0 1581728 -1315.2063 -1315.2063 0.00089108683 0.0038016114 -0.0073801173 0.0062517665 -1315.2063 0 Loop time of 4.02241 on 1 procs for 1024 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.19130858 -1315.20627381 -1315.20627381 Force two-norm initial, final = 5.49856 1.11613e-05 Force max component initial, final = 5.2829 7.50405e-06 Final line search alpha, max atom move = 1 7.50405e-06 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0581 | 3.0581 | 3.0581 | 0.0 | 76.03 Neigh | 0.35563 | 0.35563 | 0.35563 | 0.0 | 8.84 Comm | 0.2057 | 0.2057 | 0.2057 | 0.0 | 5.11 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0014174 | 0.0014174 | 0.0014174 | 0.0 | 0.04 Other | | 0.4013 | | | 9.98 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: 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 = 144 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 : 1581728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581728 -1315.5972 -1315.5972 -2108.1559 540.30087 -169.19586 -6695.5727 -1315.5972 0 1581800 -1315.6221 -1315.6221 49.926369 282.13528 14.81663 -147.1728 -1315.6221 0 1581900 -1315.6226 -1315.6226 -32.466527 -1.4097073 26.533388 -122.52326 -1315.6226 0 1582000 -1315.6226 -1315.6226 0.45584131 0.13128515 1.438781 -0.20254217 -1315.6226 0 1582100 -1315.6226 -1315.6226 1.4726558 1.2840689 1.2402855 1.8936131 -1315.6226 0 1582200 -1315.6226 -1315.6226 0.012702141 0.23249698 -0.10645055 -0.087940009 -1315.6226 0 1582300 -1315.6226 -1315.6226 0.00093404353 0.00083246999 0.001555796 0.00041386458 -1315.6226 0 1582400 -1315.6226 -1315.6226 -8.9735362e-05 -6.6590908e-05 2.1309163e-05 -0.00022392434 -1315.6226 0 1582500 -1315.6226 -1315.6226 -1.5577165e-06 -1.4496068e-06 -6.1651706e-07 -2.6070257e-06 -1315.6226 0 1582600 -1315.6226 -1315.6226 -3.5072683e-08 -2.4058989e-08 -4.1998294e-08 -3.9160768e-08 -1315.6226 0 Loop time of 3.50267 on 1 procs for 872 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.59717134 -1315.6225678 -1315.6225678 Force two-norm initial, final = 7.08787 1.02489e-10 Force max component initial, final = 6.80785 4.2691e-11 Final line search alpha, max atom move = 1 4.2691e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5869 | 2.5869 | 2.5869 | 0.0 | 73.86 Neigh | 0.4837 | 0.4837 | 0.4837 | 0.0 | 13.81 Comm | 0.13244 | 0.13244 | 0.13244 | 0.0 | 3.78 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.03 Other | | 0.2982 | | | 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: 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 = 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 : 1582600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582600 -1316.1059 -1316.1059 -2608.3374 578.91197 -232.91699 -8171.0072 -1316.1059 0 1582700 -1316.144 -1316.144 -68.016418 -318.83462 191.84509 -77.059726 -1316.144 0 1582800 -1316.1445 -1316.1445 -15.502309 36.77524 7.0270605 -90.309226 -1316.1445 0 1582900 -1316.1445 -1316.1445 -20.693656 -24.802842 -48.463332 11.185205 -1316.1445 0 1583000 -1316.1445 -1316.1445 -0.053431303 0.050017011 -0.40831372 0.1980028 -1316.1445 0 1583100 -1316.1445 -1316.1445 -0.058685761 -0.078544032 -0.046597451 -0.050915802 -1316.1445 0 1583145 -1316.1445 -1316.1445 0.11117337 0.054157827 0.16700465 0.11235764 -1316.1445 0 Loop time of 2.72112 on 1 procs for 545 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.10587908 -1316.14447681 -1316.14447681 Force two-norm initial, final = 8.64568 0.000255402 Force max component initial, final = 8.30553 0.000169698 Final line search alpha, max atom move = 1 0.000169698 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8688 | 1.8688 | 1.8688 | 0.0 | 68.68 Neigh | 0.43401 | 0.43401 | 0.43401 | 0.0 | 15.95 Comm | 0.12707 | 0.12707 | 0.12707 | 0.0 | 4.67 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.016905 | 0.016905 | 0.016905 | 0.0 | 0.62 Other | | 0.2742 | | | 10.08 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: 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 = 208 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 : 1583145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583145 -1316.7211 -1316.7211 -3035.461 623.05628 -225.61704 -9503.8222 -1316.7211 0 1583200 -1316.7723 -1316.7723 -24.431112 354.63262 -875.32941 447.40345 -1316.7723 0 1583300 -1316.7749 -1316.7749 40.23735 73.366216 28.420082 18.925751 -1316.7749 0 1583400 -1316.7749 -1316.7749 0.3609146 5.9697372 -8.0792274 3.192234 -1316.7749 0 1583500 -1316.7749 -1316.7749 -14.8006 -14.188909 -0.49951846 -29.713373 -1316.7749 0 1583600 -1316.7749 -1316.7749 0.3660978 0.34886737 0.27791191 0.47151413 -1316.7749 0 1583700 -1316.7749 -1316.7749 0.062079615 0.049899195 0.084656683 0.051682968 -1316.7749 0 1583731 -1316.7749 -1316.7749 -0.20274272 -0.19950687 -0.22870613 -0.18001516 -1316.7749 0 Loop time of 2.56485 on 1 procs for 586 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.72109253 -1316.77491905 -1316.77491905 Force two-norm initial, final = 10.0584 0.000453507 Force max component initial, final = 9.65671 0.000232297 Final line search alpha, max atom move = 1 0.000232297 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.72 | 1.72 | 1.72 | 0.0 | 67.06 Neigh | 0.57623 | 0.57623 | 0.57623 | 0.0 | 22.47 Comm | 0.082319 | 0.082319 | 0.082319 | 0.0 | 3.21 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.03 Other | | 0.1853 | | | 7.23 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: 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 = 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 : 1583731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583731 -1317.4425 -1317.4425 -3519.9915 510.58686 -245.26099 -10825.3 -1317.4425 0 1583800 -1317.5107 -1317.5107 -664.9761 -325.7609 -364.76747 -1304.3999 -1317.5107 0 1583900 -1317.5135 -1317.5135 -9.3238262 22.286713 -36.890379 -13.367812 -1317.5135 0 1584000 -1317.5136 -1317.5136 -13.739965 -14.210282 -9.7188528 -17.290759 -1317.5136 0 1584100 -1317.5136 -1317.5136 -2.865735 -2.2178701 -4.1110199 -2.268315 -1317.5136 0 1584200 -1317.5136 -1317.5136 -0.18162632 -1.0175617 0.5598039 -0.087121116 -1317.5136 0 1584300 -1317.5136 -1317.5136 -0.42721133 -0.34126987 -0.34429365 -0.59607046 -1317.5136 0 1584400 -1317.5136 -1317.5136 0.060542047 0.043767607 0.02637476 0.11148377 -1317.5136 0 1584500 -1317.5136 -1317.5136 0.0043835104 0.030374016 -0.038034439 0.020810955 -1317.5136 0 1584600 -1317.5136 -1317.5136 -0.0001955124 -0.00041337981 -7.4147326e-06 -0.00016574265 -1317.5136 0 1584700 -1317.5136 -1317.5136 2.3622847e-07 1.3708412e-06 -5.6076018e-07 -1.0139558e-07 -1317.5136 0 1584800 -1317.5136 -1317.5136 -1.8804077e-07 -5.7287435e-08 -2.1096209e-07 -2.958728e-07 -1317.5136 0 1584868 -1317.5136 -1317.5136 7.1931423e-08 2.1624064e-08 1.3139033e-07 6.2779877e-08 -1317.5136 0 Loop time of 4.35125 on 1 procs for 1137 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.44248226 -1317.51359119 -1317.51359119 Force two-norm initial, final = 11.4457 1.63821e-10 Force max component initial, final = 10.9947 1.33389e-10 Final line search alpha, max atom move = 1 1.33389e-10 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2543 | 3.2543 | 3.2543 | 0.0 | 74.79 Neigh | 0.51526 | 0.51526 | 0.51526 | 0.0 | 11.84 Comm | 0.20819 | 0.20819 | 0.20819 | 0.0 | 4.78 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0014994 | 0.0014994 | 0.0014994 | 0.0 | 0.03 Other | | 0.3717 | | | 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: 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 = 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 : 1584868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584868 -1318.2647 -1318.2647 -3897.6966 402.68731 -180.60148 -11915.176 -1318.2647 0 1584900 -1318.3452 -1318.3452 180.98682 308.4356 -89.641172 324.16602 -1318.3452 0 1585000 -1318.3522 -1318.3522 -57.041408 -147.35469 -132.49899 108.72946 -1318.3522 0 1585100 -1318.3525 -1318.3525 9.4811478 -74.732344 102.38367 0.79211513 -1318.3525 0 1585200 -1318.3525 -1318.3525 -4.8665796 -14.90272 -5.6567698 5.9597511 -1318.3525 0 1585300 -1318.3525 -1318.3525 -0.94384752 -1.1271677 -0.40140924 -1.3029656 -1318.3525 0 1585400 -1318.3525 -1318.3525 -0.13659048 1.3829082 0.435292 -2.2279716 -1318.3525 0 1585500 -1318.3525 -1318.3525 0.12874897 0.18636931 0.26272841 -0.062850806 -1318.3525 0 1585600 -1318.3525 -1318.3525 0.0048639998 0.033803681 0.0010532825 -0.020264964 -1318.3525 0 Loop time of 3.54806 on 1 procs for 732 steps with 116 atoms 38.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.26471806 -1318.35251464 -1318.35251464 Force two-norm initial, final = 12.5923 7.83412e-05 Force max component initial, final = 12.0957 3.42944e-05 Final line search alpha, max atom move = 1 3.42944e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2021 | 2.2021 | 2.2021 | 0.0 | 62.07 Neigh | 0.88676 | 0.88676 | 0.88676 | 0.0 | 24.99 Comm | 0.13361 | 0.13361 | 0.13361 | 0.0 | 3.77 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.03 Other | | 0.3245 | | | 9.15 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: 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 = 289 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 : 1585600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585600 -1319.1673 -1319.1673 -4142.5138 211.14399 -120.44497 -12518.24 -1319.1673 0 1585700 -1319.2662 -1319.2662 -12.357034 5.4323812 -71.242566 28.739082 -1319.2662 0 1585800 -1319.2668 -1319.2668 -5.2437302 -21.26057 -5.73972 11.269099 -1319.2668 0 1585900 -1319.2668 -1319.2668 -3.6273213 -7.6239575 6.0210813 -9.2790877 -1319.2668 0 1586000 -1319.2668 -1319.2668 -4.7063394 -7.6073844 -4.5119605 -1.9996733 -1319.2668 0 1586100 -1319.2668 -1319.2668 -0.080893569 0.22749693 -0.058895835 -0.4112818 -1319.2668 0 1586200 -1319.2668 -1319.2668 -0.0099907725 0.087821194 0.10639216 -0.22418568 -1319.2668 0 1586300 -1319.2668 -1319.2668 0.012037244 -0.15454702 0.089776212 0.10088254 -1319.2668 0 1586400 -1319.2668 -1319.2668 0.00012774081 0.00016087059 0.00013029787 9.2053973e-05 -1319.2668 0 1586500 -1319.2668 -1319.2668 -7.4574451e-07 -5.7599524e-07 -6.1457838e-07 -1.0466599e-06 -1319.2668 0 1586600 -1319.2668 -1319.2668 2.2254298e-08 -2.7870337e-08 -6.5448526e-08 1.6008176e-07 -1319.2668 0 1586656 -1319.2668 -1319.2668 -3.175026e-09 -9.2774451e-09 7.5175234e-09 -7.7651563e-09 -1319.2668 0 Loop time of 4.04655 on 1 procs for 1056 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.16730591 -1319.26681595 -1319.26681595 Force two-norm initial, final = 13.2364 2.11855e-11 Force max component initial, final = 12.7012 9.40676e-12 Final line search alpha, max atom move = 1 9.40676e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0339 | 3.0339 | 3.0339 | 0.0 | 74.97 Neigh | 0.46895 | 0.46895 | 0.46895 | 0.0 | 11.59 Comm | 0.18793 | 0.18793 | 0.18793 | 0.0 | 4.64 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.03 Other | | 0.3542 | | | 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: 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 = 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 : 1586656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586656 -1320.1068 -1320.1068 -4217.7452 -132.07954 25.266176 -12546.422 -1320.1068 0 1586700 -1320.203 -1320.203 -237.13255 1197.7098 -1614.8402 -294.26727 -1320.203 0 1586800 -1320.2083 -1320.2083 -11.710621 -14.621925 5.8189099 -26.328847 -1320.2083 0 1586900 -1320.2084 -1320.2084 -2.5341098 -13.096608 -8.8576395 14.351918 -1320.2084 0 1587000 -1320.2084 -1320.2084 -1.8788403 -2.5818515 -5.0474622 1.9927929 -1320.2084 0 1587100 -1320.2084 -1320.2084 1.8341785 4.4408101 4.180127 -3.1184015 -1320.2084 0 1587200 -1320.2084 -1320.2084 -0.00099626889 0.0020866442 -0.00066194315 -0.0044135078 -1320.2084 0 1587300 -1320.2084 -1320.2084 0.0027180357 0.014073869 0.0085149393 -0.014434701 -1320.2084 0 1587400 -1320.2084 -1320.2084 -6.4341188e-07 -7.5868734e-05 6.7254772e-05 6.6837264e-06 -1320.2084 0 1587470 -1320.2084 -1320.2084 -1.3032224e-09 -1.8735401e-09 -1.4190196e-08 1.2154069e-08 -1320.2084 0 Loop time of 3.08435 on 1 procs for 814 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.10676559 -1320.20842828 -1320.20842828 Force two-norm initial, final = 13.2736 3.7083e-11 Force max component initial, final = 12.7227 1.43826e-11 Final line search alpha, max atom move = 1 1.43826e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.253 | 2.253 | 2.253 | 0.0 | 73.05 Neigh | 0.42808 | 0.42808 | 0.42808 | 0.0 | 13.88 Comm | 0.13136 | 0.13136 | 0.13136 | 0.0 | 4.26 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.03 Other | | 0.2707 | | | 8.78 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: 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 = 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 : 1587470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587470 -1321.0079 -1321.0079 -3989.497 -614.49565 277.54737 -11631.543 -1321.0079 0 1587500 -1321.0898 -1321.0898 -523.07139 14.346899 -501.68516 -1081.8759 -1321.0898 0 1587600 -1321.0959 -1321.0959 -74.200718 -112.83696 -20.417786 -89.347405 -1321.0959 0 1587700 -1321.0961 -1321.0961 -15.869456 -13.981866 -5.2223937 -28.40411 -1321.0961 0 1587800 -1321.0961 -1321.0961 0.62492074 0.44379756 0.68406232 0.74690235 -1321.0961 0 1587900 -1321.0961 -1321.0961 0.73872578 0.69486588 0.92943651 0.59187496 -1321.0961 0 1588000 -1321.0961 -1321.0961 0.1253103 -0.023092621 0.32897397 0.07004956 -1321.0961 0 1588100 -1321.0961 -1321.0961 -0.12970949 -0.28107124 -0.046996316 -0.061060925 -1321.0961 0 1588200 -1321.0961 -1321.0961 0.012423631 -0.015586442 0.029422956 0.02343438 -1321.0961 0 1588300 -1321.0961 -1321.0961 -6.4871115e-05 -5.9815597e-05 -7.3144538e-05 -6.165321e-05 -1321.0961 0 1588390 -1321.0961 -1321.0961 7.1539716e-07 4.0368315e-07 9.888646e-07 7.5364372e-07 -1321.0961 0 Loop time of 3.56073 on 1 procs for 920 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.00790912 -1321.09609572 -1321.09609572 Force two-norm initial, final = 12.331 1.34187e-09 Force max component initial, final = 11.7887 1.00175e-09 Final line search alpha, max atom move = 1 1.00175e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5638 | 2.5638 | 2.5638 | 0.0 | 72.00 Neigh | 0.52507 | 0.52507 | 0.52507 | 0.0 | 14.75 Comm | 0.087852 | 0.087852 | 0.087852 | 0.0 | 2.47 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.03 Other | | 0.3826 | | | 10.74 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: 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 = 174 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 : 1588390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588390 -1321.759 -1321.759 -3312.6821 -1188.0037 635.60516 -9385.6476 -1321.759 0 1588400 -1321.8043 -1321.8043 -1274.5341 -1885.3638 174.02192 -2112.2605 -1321.8043 0 1588500 -1321.8152 -1321.8152 -488.26358 -290.78509 -312.66915 -861.33651 -1321.8152 0 1588600 -1321.8161 -1321.8161 -8.4580596 5.3499247 -7.7761411 -22.947962 -1321.8161 0 1588700 -1321.8161 -1321.8161 1.6699525 12.618195 -9.6534494 2.0451119 -1321.8161 0 1588800 -1321.8161 -1321.8161 0.05489711 -0.25891453 0.13918576 0.28442009 -1321.8161 0 1588884 -1321.8161 -1321.8161 0.012620142 0.0080719629 0.027690832 0.0020976297 -1321.8161 0 Loop time of 1.83863 on 1 procs for 494 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 = -1321.75901691 -1321.81610667 -1321.81610667 Force two-norm initial, final = 10.0356 3.10197e-05 Force max component initial, final = 9.5078 2.80398e-05 Final line search alpha, max atom move = 1 2.80398e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2576 | 1.2576 | 1.2576 | 0.0 | 68.40 Neigh | 0.35388 | 0.35388 | 0.35388 | 0.0 | 19.25 Comm | 0.11594 | 0.11594 | 0.11594 | 0.0 | 6.31 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.04 Other | | 0.1104 | | | 6.00 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: 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 = 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 : 1588884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588884 -1322.2299 -1322.2299 -2017.694 -1618.2729 1237.7174 -5672.5264 -1322.2299 0 1588900 -1322.2472 -1322.2472 -1080.4027 -543.77106 -906.34415 -1791.0929 -1322.2472 0 1589000 -1322.2504 -1322.2504 100.31624 -50.117686 63.904832 287.16157 -1322.2504 0 1589100 -1322.2505 -1322.2505 2.8684295 4.8120338 1.2481177 2.5451371 -1322.2505 0 1589200 -1322.2505 -1322.2505 -3.3813743 -1.0888624 1.2873518 -10.342612 -1322.2505 0 1589300 -1322.2505 -1322.2505 0.12923857 -0.41842902 0.19610382 0.6100409 -1322.2505 0 1589400 -1322.2505 -1322.2505 0.065128918 0.15527274 0.016744231 0.023369785 -1322.2505 0 1589472 -1322.2505 -1322.2505 0.0030282161 -0.03571842 0.041076908 0.0037261598 -1322.2505 0 Loop time of 2.45291 on 1 procs for 588 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.22988101 -1322.25053066 -1322.25053066 Force two-norm initial, final = 6.35992 7.98228e-05 Force max component initial, final = 5.74418 4.15829e-05 Final line search alpha, max atom move = 1 4.15829e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7545 | 1.7545 | 1.7545 | 0.0 | 71.53 Neigh | 0.40538 | 0.40538 | 0.40538 | 0.0 | 16.53 Comm | 0.099091 | 0.099091 | 0.099091 | 0.0 | 4.04 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.03 Other | | 0.193 | | | 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: 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 = 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 : 1589472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589472 -1322.336 -1322.336 -473.44908 -2102.7278 1786.8596 -1104.479 -1322.336 0 1589500 -1322.3369 -1322.3369 12.114042 -5.2501545 7.5720454 34.020235 -1322.3369 0 1589600 -1322.337 -1322.337 4.7422782 -8.5862411 8.6875443 14.125532 -1322.337 0 1589700 -1322.337 -1322.337 -0.22701687 -0.15506768 -0.28449042 -0.2414925 -1322.337 0 1589800 -1322.337 -1322.337 -0.018276385 0.015412409 -0.058311349 -0.011930213 -1322.337 0 1589900 -1322.337 -1322.337 0.00022869001 0.00019837253 0.00018058372 0.00030711377 -1322.337 0 1589967 -1322.337 -1322.337 -7.4227686e-07 -6.6125545e-07 -7.9302806e-07 -7.7254708e-07 -1322.337 0 Loop time of 1.91628 on 1 procs for 495 steps with 116 atoms 44.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.33600469 -1322.33700642 -1322.33700642 Force two-norm initial, final = 3.0291 1.89745e-09 Force max component initial, final = 2.12882 8.0272e-10 Final line search alpha, max atom move = 1 8.0272e-10 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.413 | 1.413 | 1.413 | 0.0 | 73.74 Neigh | 0.17266 | 0.17266 | 0.17266 | 0.0 | 9.01 Comm | 0.054899 | 0.054899 | 0.054899 | 0.0 | 2.86 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.03 Other | | 0.2749 | | | 14.35 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: 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 = 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 : 1589967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589967 -1322.0963 -1322.0963 1076.2789 -2299.3812 2192.1344 3336.0835 -1322.0963 0 1590000 -1322.1029 -1322.1029 -101.02994 8.9438271 -175.63349 -136.40017 -1322.1029 0 1590100 -1322.1033 -1322.1033 -4.2896669 -9.3152894 0.94979149 -4.5035028 -1322.1033 0 1590200 -1322.1033 -1322.1033 -3.6597994 1.5343342 -23.124089 10.610356 -1322.1033 0 1590297 -1322.1033 -1322.1033 0.00017209985 -0.0048324252 -0.0062967564 0.011645481 -1322.1033 0 Loop time of 1.34161 on 1 procs for 330 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.0963021 -1322.10331232 -1322.10331232 Force two-norm initial, final = 4.78439 3.73639e-05 Force max component initial, final = 3.37733 1.17889e-05 Final line search alpha, max atom move = 1 1.17889e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88077 | 0.88077 | 0.88077 | 0.0 | 65.65 Neigh | 0.25509 | 0.25509 | 0.25509 | 0.0 | 19.01 Comm | 0.060716 | 0.060716 | 0.060716 | 0.0 | 4.53 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.03 Other | | 0.1445 | | | 10.77 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: 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 = 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 : 1590297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590297 -1321.6232 -1321.6232 2315.4574 -2166.7975 2404.3497 6708.82 -1321.6232 0 1590300 -1321.6265 -1321.6265 2144.0947 901.19206 -97.049752 5628.1417 -1321.6265 0 1590400 -1321.6486 -1321.6486 -167.40094 -98.563455 -97.355986 -306.28337 -1321.6486 0 1590500 -1321.6486 -1321.6486 25.03318 48.892985 9.7993402 16.407214 -1321.6486 0 1590600 -1321.6486 -1321.6486 -0.78088861 -0.38064661 -0.83953741 -1.1224818 -1321.6486 0 1590700 -1321.6486 -1321.6486 -0.2841229 -0.16296196 0.93823385 -1.6276406 -1321.6486 0 1590800 -1321.6486 -1321.6486 -0.077514767 -0.048287861 -0.11674991 -0.067506527 -1321.6486 0 1590900 -1321.6486 -1321.6486 0.00040227163 0.00058279245 0.00082263606 -0.00019861361 -1321.6486 0 1591000 -1321.6486 -1321.6486 -4.9949427e-06 -1.048576e-05 -1.9878008e-05 1.537894e-05 -1321.6486 0 1591028 -1321.6486 -1321.6486 -6.081914e-05 -4.6609756e-05 -7.4495575e-05 -6.1352089e-05 -1321.6486 0 Loop time of 2.63598 on 1 procs for 731 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.623193 -1321.64861853 -1321.64861853 Force two-norm initial, final = 7.8315 1.11601e-07 Force max component initial, final = 6.79249 7.54319e-08 Final line search alpha, max atom move = 1 7.54319e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8239 | 1.8239 | 1.8239 | 0.0 | 69.19 Neigh | 0.45833 | 0.45833 | 0.45833 | 0.0 | 17.39 Comm | 0.066943 | 0.066943 | 0.066943 | 0.0 | 2.54 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.04 Other | | 0.2857 | | | 10.84 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: 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 = 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 : 1591028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591028 -1322.1154 -1322.1154 -2310.9977 -437.78728 -16.336663 -6478.869 -1322.1154 0 1591100 -1322.1413 -1322.1413 -429.64853 -849.79049 173.83582 -612.99091 -1322.1413 0 1591200 -1322.1422 -1322.1422 39.669086 47.395309 14.813436 56.798514 -1322.1422 0 1591300 -1322.1422 -1322.1422 -9.1365193 -1.4287718 -15.825915 -10.154871 -1322.1422 0 1591400 -1322.1422 -1322.1422 -0.69383689 -0.41275723 -0.45520986 -1.2135436 -1322.1422 0 1591440 -1322.1422 -1322.1422 -0.31324406 -0.13077511 0.10080492 -0.90976198 -1322.1422 0 Loop time of 1.77063 on 1 procs for 412 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.11544368 -1322.14220254 -1322.14220254 Force two-norm initial, final = 6.88138 0.00097795 Force max component initial, final = 6.56118 0.000921373 Final line search alpha, max atom move = 1 0.000921373 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0761 | 1.0761 | 1.0761 | 0.0 | 60.77 Neigh | 0.4215 | 0.4215 | 0.4215 | 0.0 | 23.81 Comm | 0.079099 | 0.079099 | 0.079099 | 0.0 | 4.47 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.03 Other | | 0.1933 | | | 10.92 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: 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 = 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 : 1591440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591440 -1321.5993 -1321.5993 2694.0514 -2243.3293 2659.0231 7666.4606 -1321.5993 0 1591500 -1321.6299 -1321.6299 -194.22775 -186.30322 -136.05308 -260.32695 -1321.6299 0 1591600 -1321.6312 -1321.6312 2.4011761 -1.8000069 7.250256 1.7532792 -1321.6312 0 1591700 -1321.6312 -1321.6312 -3.314946 6.8433692 -26.373824 9.5856164 -1321.6312 0 1591800 -1321.6312 -1321.6312 -0.56904649 -0.39212025 -0.60936289 -0.70565635 -1321.6312 0 1591900 -1321.6312 -1321.6312 -0.26960019 -0.2934509 -0.21598847 -0.29936119 -1321.6312 0 1592000 -1321.6312 -1321.6312 -0.17191442 0.13567483 -0.30731277 -0.34410532 -1321.6312 0 1592089 -1321.6312 -1321.6312 0.055755438 -0.057314504 0.1133319 0.11124892 -1321.6312 0 Loop time of 2.78968 on 1 procs for 649 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.59931102 -1321.63122436 -1321.63122436 Force two-norm initial, final = 8.84772 0.0002195 Force max component initial, final = 7.76186 0.000114759 Final line search alpha, max atom move = 1 0.000114759 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9357 | 1.9357 | 1.9357 | 0.0 | 69.39 Neigh | 0.42355 | 0.42355 | 0.42355 | 0.0 | 15.18 Comm | 0.11275 | 0.11275 | 0.11275 | 0.0 | 4.04 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.03 Other | | 0.3166 | | | 11.35 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: 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 = 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 : 1592089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592089 -1321.0439 -1321.0439 2881.2696 -1978.3449 2401.8898 8220.264 -1321.0439 0 1592100 -1321.0735 -1321.0735 -49.598361 -1138.1509 110.22402 879.13177 -1321.0735 0 1592200 -1321.0801 -1321.0801 88.60531 114.90932 -42.582973 193.48958 -1321.0801 0 1592300 -1321.0806 -1321.0806 -3.4861704 7.1598075 -29.220786 11.602467 -1321.0806 0 1592400 -1321.0806 -1321.0806 0.48066773 3.0643136 0.48183036 -2.1041408 -1321.0806 0 1592500 -1321.0806 -1321.0806 0.7153613 3.1480974 -0.95361517 -0.048398356 -1321.0806 0 1592600 -1321.0806 -1321.0806 -0.027768095 -0.11051302 0.29745926 -0.27025052 -1321.0806 0 1592700 -1321.0806 -1321.0806 0.080934633 0.33591602 -0.16496143 0.071849305 -1321.0806 0 1592800 -1321.0806 -1321.0806 -0.0075533611 0.010203217 -0.026184737 -0.0066785638 -1321.0806 0 1592900 -1321.0806 -1321.0806 0.00010951025 -0.0071154036 0.0005491473 0.006894787 -1321.0806 0 1592989 -1321.0806 -1321.0806 2.5667681e-05 0.00054013263 0.00014267094 -0.00060580052 -1321.0806 0 Loop time of 4.00855 on 1 procs for 900 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.04387732 -1321.08061017 -1321.08061017 Force two-norm initial, final = 9.26474 9.28491e-07 Force max component initial, final = 8.32476 6.13466e-07 Final line search alpha, max atom move = 1 6.13466e-07 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9762 | 2.9762 | 2.9762 | 0.0 | 74.25 Neigh | 0.52717 | 0.52717 | 0.52717 | 0.0 | 13.15 Comm | 0.14127 | 0.14127 | 0.14127 | 0.0 | 3.52 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.03 Other | | 0.3624 | | | 9.04 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: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 195 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 : 1592989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592989 -1320.5274 -1320.5274 2798.2424 -1636.3283 2086.1406 7944.9149 -1320.5274 0 1593000 -1320.5542 -1320.5542 -313.55767 -386.0379 -412.69569 -141.93941 -1320.5542 0 1593100 -1320.5606 -1320.5606 -22.33642 -43.160736 -46.966115 23.117591 -1320.5606 0 1593200 -1320.5607 -1320.5607 -8.393386 -30.1398 -0.79426901 5.753911 -1320.5607 0 1593300 -1320.5607 -1320.5607 -4.6124486 -4.3375964 0.83193454 -10.331684 -1320.5607 0 1593400 -1320.5607 -1320.5607 -2.1829363 -2.1240358 -2.1465276 -2.2782456 -1320.5607 0 1593500 -1320.5607 -1320.5607 -0.40279845 0.15071628 0.17106349 -1.5301751 -1320.5607 0 1593600 -1320.5607 -1320.5607 0.63460697 0.6192145 1.005074 0.27953241 -1320.5607 0 1593608 -1320.5607 -1320.5607 0.14244759 -0.016852797 0.36833705 0.075858503 -1320.5607 0 Loop time of 3.4144 on 1 procs for 619 steps with 116 atoms 37.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.52744886 -1320.56071213 -1320.56071213 Force two-norm initial, final = 8.82667 0.000447118 Force max component initial, final = 8.04824 0.000373212 Final line search alpha, max atom move = 1 0.000373212 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1956 | 2.1956 | 2.1956 | 0.0 | 64.30 Neigh | 0.75371 | 0.75371 | 0.75371 | 0.0 | 22.07 Comm | 0.15572 | 0.15572 | 0.15572 | 0.0 | 4.56 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.03 Other | | 0.3082 | | | 9.03 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: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 1593608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593608 -1320.0878 -1320.0878 2370.9889 -1345.3496 1674.938 6783.3782 -1320.0878 0 1593700 -1320.1121 -1320.1121 484.78986 498.47019 682.42782 273.47156 -1320.1121 0 1593800 -1320.1125 -1320.1125 6.7366475 1.2513146 14.051478 4.9071497 -1320.1125 0 1593900 -1320.1125 -1320.1125 7.4218318 19.972939 -2.7172541 5.0098106 -1320.1125 0 1594000 -1320.1125 -1320.1125 -0.84670461 -0.47311465 -0.41983509 -1.6471641 -1320.1125 0 1594100 -1320.1125 -1320.1125 -0.27039611 -0.34992144 0.088707053 -0.54997393 -1320.1125 0 1594151 -1320.1125 -1320.1125 0.019355581 0.13942527 -0.077846595 -0.0035119323 -1320.1125 0 Loop time of 2.93092 on 1 procs for 543 steps with 116 atoms 36.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.08782156 -1320.11247574 -1320.11247574 Force two-norm initial, final = 7.50588 0.000209371 Force max component initial, final = 6.87358 0.000141325 Final line search alpha, max atom move = 1 0.000141325 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8035 | 1.8035 | 1.8035 | 0.0 | 61.53 Neigh | 0.74695 | 0.74695 | 0.74695 | 0.0 | 25.49 Comm | 0.12178 | 0.12178 | 0.12178 | 0.0 | 4.15 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.03 Other | | 0.2578 | | | 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: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 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 : 1594151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594151 -1319.7437 -1319.7437 1919.1008 -939.61667 1288.6286 5408.2903 -1319.7437 0 1594200 -1319.7586 -1319.7586 -14.725276 -140.09496 363.81234 -267.89322 -1319.7586 0 1594300 -1319.7592 -1319.7592 -10.437128 -1.7244147 -22.867364 -6.7196065 -1319.7592 0 1594400 -1319.7592 -1319.7592 0.18680745 -4.1751905 1.8575237 2.8780892 -1319.7592 0 1594500 -1319.7592 -1319.7592 0.48131697 2.0251586 -0.89386757 0.31265982 -1319.7592 0 1594600 -1319.7592 -1319.7592 -0.014129901 -0.14695436 0.021705019 0.082859641 -1319.7592 0 1594700 -1319.7592 -1319.7592 -0.10017635 0.36580792 -0.15654017 -0.50979678 -1319.7592 0 1594800 -1319.7592 -1319.7592 0.15631998 0.25873292 0.10689766 0.10332935 -1319.7592 0 1594900 -1319.7592 -1319.7592 0.011175912 -0.13413248 -0.24357119 0.4112314 -1319.7592 0 1595000 -1319.7592 -1319.7592 -0.00045006778 -0.00061013043 0.00025662844 -0.00099670136 -1319.7592 0 1595072 -1319.7592 -1319.7592 -0.00011971365 0.00012521982 -0.00044098067 -4.3380107e-05 -1319.7592 0 Loop time of 4.37847 on 1 procs for 921 steps with 116 atoms 36.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.74369469 -1319.75923073 -1319.75923073 Force two-norm initial, final = 5.94489 4.78839e-07 Force max component initial, final = 5.48158 4.47038e-07 Final line search alpha, max atom move = 1 4.47038e-07 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3417 | 3.3417 | 3.3417 | 0.0 | 76.32 Neigh | 0.43285 | 0.43285 | 0.43285 | 0.0 | 9.89 Comm | 0.13655 | 0.13655 | 0.13655 | 0.0 | 3.12 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.03 Other | | 0.4658 | | | 10.64 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: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 Neighbor list builds = 140 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595072 -1319.5049 -1319.5049 1308.9318 -688.06329 874.21271 3740.6461 -1319.5049 0 1595100 -1319.5118 -1319.5118 -60.261344 -30.34736 -86.312166 -64.124506 -1319.5118 0 1595200 -1319.5125 -1319.5125 -17.773981 -10.469718 -42.795043 -0.05718152 -1319.5125 0 1595300 -1319.5125 -1319.5125 -0.71899995 -0.0025614498 -0.38054764 -1.7738908 -1319.5125 0 1595400 -1319.5125 -1319.5125 1.0853738 0.046140744 2.5483286 0.66165222 -1319.5125 0 1595500 -1319.5125 -1319.5125 -0.08679056 -0.18592473 0.13300147 -0.20744842 -1319.5125 0 1595600 -1319.5125 -1319.5125 -0.011738898 0.015337197 -0.0034524522 -0.04710144 -1319.5125 0 1595700 -1319.5125 -1319.5125 -0.0046957924 0.001181364 -0.0090055716 -0.0062631697 -1319.5125 0 1595705 -1319.5125 -1319.5125 0.014349107 0.0018395488 0.022787698 0.018420074 -1319.5125 0 Loop time of 3.08289 on 1 procs for 633 steps with 116 atoms 37.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.50489062 -1319.5124707 -1319.5124707 Force two-norm initial, final = 4.1157 3.01423e-05 Force max component initial, final = 3.79212 2.31043e-05 Final line search alpha, max atom move = 1 2.31043e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2957 | 2.2957 | 2.2957 | 0.0 | 74.46 Neigh | 0.31268 | 0.31268 | 0.31268 | 0.0 | 10.14 Comm | 0.11808 | 0.11808 | 0.11808 | 0.0 | 3.83 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.03 Other | | 0.3553 | | | 11.53 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: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595705 -1319.3753 -1319.3753 696.94819 -390.76646 447.8615 2033.7495 -1319.3753 0 1595800 -1319.3775 -1319.3775 6.6768395 35.208573 -2.6095932 -12.568461 -1319.3775 0 1595900 -1319.3776 -1319.3776 -4.1974661 10.372735 -8.5502942 -14.414839 -1319.3776 0 1596000 -1319.3776 -1319.3776 -0.2430642 -0.18157716 -0.54224709 -0.0053683517 -1319.3776 0 1596100 -1319.3776 -1319.3776 -0.80711425 -0.18140589 -1.4315984 -0.80833845 -1319.3776 0 1596200 -1319.3776 -1319.3776 0.00020388102 0.0003322004 0.00044754778 -0.00016810513 -1319.3776 0 1596300 -1319.3776 -1319.3776 6.0099545e-05 8.0489647e-06 0.0001057403 6.6509371e-05 -1319.3776 0 1596400 -1319.3776 -1319.3776 -1.6638937e-07 -1.8548184e-07 -1.4779984e-07 -1.6588641e-07 -1319.3776 0 1596413 -1319.3776 -1319.3776 1.339056e-07 1.7716047e-07 1.0557582e-07 1.189805e-07 -1319.3776 0 Loop time of 3.22445 on 1 procs for 708 steps with 116 atoms 39.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.37527454 -1319.37755578 -1319.37755578 Force two-norm initial, final = 2.23515 2.58748e-10 Force max component initial, final = 2.06204 1.79642e-10 Final line search alpha, max atom move = 1 1.79642e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4994 | 2.4994 | 2.4994 | 0.0 | 77.51 Neigh | 0.31336 | 0.31336 | 0.31336 | 0.0 | 9.72 Comm | 0.088708 | 0.088708 | 0.088708 | 0.0 | 2.75 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.03 Other | | 0.3219 | | | 9.98 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 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 : 1596413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596413 -1319.3558 -1319.3558 116.93684 -60.742239 75.639274 335.91348 -1319.3558 0 1596500 -1319.3558 -1319.3558 0.90230576 -1.5214699 18.674971 -14.446584 -1319.3558 0 1596600 -1319.3558 -1319.3558 -0.52907648 0.51175724 -0.67941965 -1.419567 -1319.3558 0 1596700 -1319.3558 -1319.3558 -0.023035267 -0.034787548 -0.14316626 0.10884801 -1319.3558 0 1596800 -1319.3558 -1319.3558 -0.0014382479 -0.013902562 -0.0040248522 0.013612671 -1319.3558 0 1596896 -1319.3558 -1319.3558 0.00021827774 0.00033446828 -0.00010068729 0.00042105223 -1319.3558 0 Loop time of 1.93166 on 1 procs for 483 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.35576988 -1319.35583439 -1319.35583439 Force two-norm initial, final = 0.369293 5.76658e-07 Force max component initial, final = 0.340613 4.26942e-07 Final line search alpha, max atom move = 1 4.26942e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5266 | 1.5266 | 1.5266 | 0.0 | 79.03 Neigh | 0.11067 | 0.11067 | 0.11067 | 0.0 | 5.73 Comm | 0.030782 | 0.030782 | 0.030782 | 0.0 | 1.59 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.03 Other | | 0.2628 | | | 13.61 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: 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 = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596896 -1319.4465 -1319.4465 -482.35144 229.6391 -303.97456 -1372.7189 -1319.4465 0 1596900 -1319.4471 -1319.4471 -103.30895 266.27924 800.85437 -1377.0605 -1319.4471 0 1597000 -1319.4476 -1319.4476 -1.5821839 189.20834 -116.76162 -77.193269 -1319.4476 0 1597100 -1319.4476 -1319.4476 -0.019595655 1.1604435 -1.1545602 -0.064670246 -1319.4476 0 1597200 -1319.4476 -1319.4476 -1.6738437 -0.73873279 -2.2953356 -1.9874627 -1319.4476 0 1597300 -1319.4476 -1319.4476 -0.26239757 -0.56469082 -0.14812509 -0.074376792 -1319.4476 0 1597370 -1319.4476 -1319.4476 -0.44437743 -0.28087529 -0.86185556 -0.19040145 -1319.4476 0 Loop time of 2.31021 on 1 procs for 474 steps with 116 atoms 39.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.44654195 -1319.44755898 -1319.44755898 Force two-norm initial, final = 1.49892 0.000991571 Force max component initial, final = 1.39194 0.00087388 Final line search alpha, max atom move = 1 0.00087388 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6672 | 1.6672 | 1.6672 | 0.0 | 72.16 Neigh | 0.29781 | 0.29781 | 0.29781 | 0.0 | 12.89 Comm | 0.12452 | 0.12452 | 0.12452 | 0.0 | 5.39 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.03 Other | | 0.2199 | | | 9.52 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 = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597370 -1319.6475 -1319.6475 -955.13547 589.01745 -586.47521 -2867.9487 -1319.6475 0 1597400 -1319.6519 -1319.6519 80.85194 223.13794 -13.828989 33.246871 -1319.6519 0 1597500 -1319.6523 -1319.6523 -5.081509 17.137895 -40.9767 8.5942781 -1319.6523 0 1597600 -1319.6523 -1319.6523 0.53352032 0.42560629 0.65783623 0.51711845 -1319.6523 0 1597700 -1319.6523 -1319.6523 2.2191025 2.6081689 0.84932859 3.19981 -1319.6523 0 1597800 -1319.6523 -1319.6523 -0.15684141 0.088570629 -0.26536048 -0.29373437 -1319.6523 0 1597900 -1319.6523 -1319.6523 -0.0002061371 0.0075702837 -0.016876165 0.0086874699 -1319.6523 0 1598000 -1319.6523 -1319.6523 0.020928187 0.014991107 0.027888627 0.019904826 -1319.6523 0 1598011 -1319.6523 -1319.6523 -0.0069726208 0.003337142 -0.013170932 -0.011084073 -1319.6523 0 Loop time of 2.98547 on 1 procs for 641 steps with 116 atoms 40.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.64748346 -1319.65233574 -1319.65233574 Force two-norm initial, final = 3.15253 3.13933e-05 Force max component initial, final = 2.90795 1.33532e-05 Final line search alpha, max atom move = 1 1.33532e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2362 | 2.2362 | 2.2362 | 0.0 | 74.90 Neigh | 0.38331 | 0.38331 | 0.38331 | 0.0 | 12.84 Comm | 0.11213 | 0.11213 | 0.11213 | 0.0 | 3.76 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.03 Other | | 0.2527 | | | 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: 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 = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598011 -1319.9553 -1319.9553 -1547.8678 807.87237 -1024.9103 -4426.5653 -1319.9553 0 1598100 -1319.9666 -1319.9666 28.172144 15.617663 65.69741 3.201358 -1319.9666 0 1598200 -1319.9667 -1319.9667 -3.4457134 -6.4658794 -2.0439847 -1.8272762 -1319.9667 0 1598300 -1319.9667 -1319.9667 -0.96343263 4.3282951 -8.0950435 0.8764505 -1319.9667 0 1598400 -1319.9667 -1319.9667 0.21558904 -0.74874988 0.35808521 1.0374318 -1319.9667 0 1598500 -1319.9667 -1319.9667 -0.21431718 -0.75879927 -0.018111126 0.13395884 -1319.9667 0 1598600 -1319.9667 -1319.9667 -0.008101149 -0.027603243 0.02494893 -0.021649134 -1319.9667 0 1598675 -1319.9667 -1319.9667 0.0034587093 0.0045338342 -0.0014086133 0.007250907 -1319.9667 0 Loop time of 2.7499 on 1 procs for 664 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.95528143 -1319.96674494 -1319.96674494 Force two-norm initial, final = 4.86525 9.3244e-06 Force max component initial, final = 4.48778 7.35131e-06 Final line search alpha, max atom move = 1 7.35131e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0018 | 2.0018 | 2.0018 | 0.0 | 72.80 Neigh | 0.32795 | 0.32795 | 0.32795 | 0.0 | 11.93 Comm | 0.086878 | 0.086878 | 0.086878 | 0.0 | 3.16 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.03 Other | | 0.3322 | | | 12.08 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: 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 = 125 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 : 1598675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598675 -1320.3615 -1320.3615 -1994.5149 1091.3371 -1358.7193 -5716.1626 -1320.3615 0 1598700 -1320.3791 -1320.3791 -567.55382 370.57554 -208.10453 -1865.1325 -1320.3791 0 1598800 -1320.381 -1320.381 7.5393013 -18.668633 60.520192 -19.233655 -1320.381 0 1598900 -1320.3811 -1320.3811 -4.0121617 -6.8786235 -2.4051967 -2.7526649 -1320.3811 0 1599000 -1320.3811 -1320.3811 -1.6955257 -5.301424 -0.22148933 0.43633638 -1320.3811 0 1599100 -1320.3811 -1320.3811 0.84399663 0.93591288 0.70504863 0.89102838 -1320.3811 0 1599200 -1320.3811 -1320.3811 -0.17441973 -0.15953471 -4.472266e-06 -0.36372 -1320.3811 0 1599300 -1320.3811 -1320.3811 0.23595819 0.093537229 0.42822152 0.1861158 -1320.3811 0 1599400 -1320.3811 -1320.3811 0.0045037717 -0.090835422 0.039190626 0.065156111 -1320.3811 0 1599432 -1320.3811 -1320.3811 -0.010386303 0.051923842 -0.035892358 -0.047190392 -1320.3811 0 Loop time of 3.39185 on 1 procs for 757 steps with 116 atoms 41.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.36145833 -1320.3810791 -1320.3810791 Force two-norm initial, final = 6.30196 8.29148e-05 Force max component initial, final = 5.79417 5.26168e-05 Final line search alpha, max atom move = 1 5.26168e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4124 | 2.4124 | 2.4124 | 0.0 | 71.12 Neigh | 0.519 | 0.519 | 0.519 | 0.0 | 15.30 Comm | 0.15611 | 0.15611 | 0.15611 | 0.0 | 4.60 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.03 Other | | 0.3031 | | | 8.94 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 1599432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599432 -1320.8504 -1320.8504 -2395.8468 1315.2567 -1722.6304 -6780.1668 -1320.8504 0 1599500 -1320.8776 -1320.8776 51.576519 77.013839 86.670517 -8.9547974 -1320.8776 0 1599600 -1320.8783 -1320.8783 3.8840849 26.59612 -16.453334 1.5094691 -1320.8783 0 1599700 -1320.8783 -1320.8783 -1.1166326 10.422826 -6.346285 -7.4264385 -1320.8783 0 1599800 -1320.8783 -1320.8783 -0.23324647 -0.25395395 -0.17207108 -0.27371439 -1320.8783 0 1599900 -1320.8783 -1320.8783 -0.071111679 -0.056558761 -0.073559843 -0.083216432 -1320.8783 0 1600000 -1320.8783 -1320.8783 -0.00021996498 -8.3717756e-05 -9.6838287e-06 -0.00056649336 -1320.8783 0 1600029 -1320.8783 -1320.8783 -0.00058632875 -0.00050489925 -0.00088405099 -0.00037003603 -1320.8783 0 Loop time of 2.36418 on 1 procs for 597 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.8503636 -1320.8783309 -1320.8783309 Force two-norm initial, final = 7.50307 1.09851e-06 Force max component initial, final = 6.87109 8.95705e-07 Final line search alpha, max atom move = 1 8.95705e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6862 | 1.6862 | 1.6862 | 0.0 | 71.32 Neigh | 0.41277 | 0.41277 | 0.41277 | 0.0 | 17.46 Comm | 0.061365 | 0.061365 | 0.061365 | 0.0 | 2.60 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.03 Other | | 0.2029 | | | 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 = 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 : 1600029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600029 -1321.3925 -1321.3925 -2594.3525 1632.0823 -2018.5102 -7396.6298 -1321.3925 0 1600100 -1321.4253 -1321.4253 0.6253702 -28.018998 -25.543638 55.438747 -1321.4253 0 1600200 -1321.4261 -1321.4261 -31.622299 -62.045124 50.212593 -83.034365 -1321.4261 0 1600300 -1321.4261 -1321.4261 -12.720078 -11.369401 -17.601481 -9.1893507 -1321.4261 0 1600400 -1321.4261 -1321.4261 1.0616383 2.8060096 2.0450499 -1.6661446 -1321.4261 0 1600500 -1321.4261 -1321.4261 0.17361521 0.20924509 0.13862751 0.17297302 -1321.4261 0 1600600 -1321.4261 -1321.4261 0.0002316002 0.0020363533 -0.0024772258 0.0011356731 -1321.4261 0 1600601 -1321.4261 -1321.4261 -0.00025170089 -0.0002217182 -0.00026274958 -0.00027063489 -1321.4261 0 Loop time of 2.15579 on 1 procs for 572 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.39252227 -1321.42606754 -1321.42606754 Force two-norm initial, final = 8.25507 6.07533e-07 Force max component initial, final = 7.49374 2.74203e-07 Final line search alpha, max atom move = 1 2.74203e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3076 | 1.3076 | 1.3076 | 0.0 | 60.66 Neigh | 0.50304 | 0.50304 | 0.50304 | 0.0 | 23.33 Comm | 0.13254 | 0.13254 | 0.13254 | 0.0 | 6.15 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 0.06 Other | | 0.211 | | | 9.79 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: 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 = 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 : 1600601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600601 -1321.9333 -1321.9333 -2488.9595 1933.0255 -2280.1047 -7119.7995 -1321.9333 0 1600700 -1321.9654 -1321.9654 201.80307 50.140137 341.52954 213.73952 -1321.9654 0 1600800 -1321.9657 -1321.9657 65.879212 119.67652 37.237512 40.723599 -1321.9657 0 1600900 -1321.9657 -1321.9657 -5.2882381 -6.988546 -7.2688202 -1.6073481 -1321.9657 0 1601000 -1321.9657 -1321.9657 0.57132396 2.0458282 -1.9380436 1.6061873 -1321.9657 0 1601100 -1321.9657 -1321.9657 0.35181723 0.11829532 0.5517226 0.38543377 -1321.9657 0 1601200 -1321.9657 -1321.9657 0.37485241 0.4066807 0.48936598 0.22851057 -1321.9657 0 1601300 -1321.9657 -1321.9657 0.13432307 0.11839666 0.097944889 0.18662765 -1321.9657 0 1601400 -1321.9657 -1321.9657 0.01499272 0.039905653 -0.0064935237 0.011566032 -1321.9657 0 1601431 -1321.9657 -1321.9657 -0.0014043633 -0.0030897295 -0.001810785 0.00068742472 -1321.9657 0 Loop time of 2.99973 on 1 procs for 830 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.93332986 -1321.96570097 -1321.96570097 Force two-norm initial, final = 8.12885 5.91913e-06 Force max component initial, final = 7.21115 3.12795e-06 Final line search alpha, max atom move = 1 3.12795e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1803 | 2.1803 | 2.1803 | 0.0 | 72.68 Neigh | 0.5441 | 0.5441 | 0.5441 | 0.0 | 18.14 Comm | 0.077064 | 0.077064 | 0.077064 | 0.0 | 2.57 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.03 Other | | 0.197 | | | 6.57 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: 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 = 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 : 1601431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601431 -1322.3864 -1322.3864 -1992.0497 2199.9358 -2421.4521 -5754.6328 -1322.3864 0 1601500 -1322.408 -1322.408 65.758642 84.438221 70.014309 42.823395 -1322.408 0 1601600 -1322.4084 -1322.4084 -22.318186 2.144099 -27.275261 -41.823397 -1322.4084 0 1601700 -1322.4084 -1322.4084 21.696135 60.575356 -3.4397771 7.9528275 -1322.4084 0 1601800 -1322.4084 -1322.4084 0.37834111 0.27428406 0.48010423 0.38063504 -1322.4084 0 1601900 -1322.4084 -1322.4084 0.19365293 0.31602914 0.054373368 0.21055627 -1322.4084 0 1602000 -1322.4084 -1322.4084 -0.12907756 -0.029531807 -0.05499261 -0.30270827 -1322.4084 0 1602100 -1322.4084 -1322.4084 0.0089420497 -0.11454064 0.20591368 -0.064546886 -1322.4084 0 1602106 -1322.4084 -1322.4084 0.17202687 0.34005955 0.062427213 0.11359384 -1322.4084 0 Loop time of 2.96936 on 1 procs for 675 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.38636271 -1322.40837657 -1322.40837657 Force two-norm initial, final = 6.94963 0.000405121 Force max component initial, final = 5.82683 0.000344179 Final line search alpha, max atom move = 1 0.000344179 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3052 | 2.3052 | 2.3052 | 0.0 | 77.63 Neigh | 0.38085 | 0.38085 | 0.38085 | 0.0 | 12.83 Comm | 0.10611 | 0.10611 | 0.10611 | 0.0 | 3.57 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.03 Other | | 0.1761 | | | 5.93 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: 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 = 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 : 1602106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602106 -1322.633 -1322.633 -1017.1763 2401.007 -2407.2058 -3045.33 -1322.633 0 1602200 -1322.6395 -1322.6395 -17.884666 -16.861465 -18.246941 -18.545592 -1322.6395 0 1602300 -1322.6396 -1322.6396 -11.155515 17.111658 -25.030171 -25.548033 -1322.6396 0 1602400 -1322.6396 -1322.6396 0.6350735 0.72547599 0.75564207 0.42410244 -1322.6396 0 1602500 -1322.6396 -1322.6396 0.63458795 2.6332331 0.81300417 -1.5424735 -1322.6396 0 1602600 -1322.6396 -1322.6396 -0.048364239 -0.086074862 0.055587835 -0.11460569 -1322.6396 0 1602700 -1322.6396 -1322.6396 2.4425846e-05 0.00084589614 -0.00031189574 -0.00046072287 -1322.6396 0 1602800 -1322.6396 -1322.6396 4.916618e-06 8.435531e-06 3.3656502e-06 2.9486729e-06 -1322.6396 0 1602855 -1322.6396 -1322.6396 -4.0714172e-06 -1.0349421e-06 -3.2547576e-06 -7.924552e-06 -1322.6396 0 Loop time of 3.09109 on 1 procs for 749 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.63297811 -1322.63955555 -1322.63955555 Force two-norm initial, final = 4.72613 8.76698e-09 Force max component initial, final = 3.08286 8.02255e-09 Final line search alpha, max atom move = 1 8.02255e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3233 | 2.3233 | 2.3233 | 0.0 | 75.16 Neigh | 0.34149 | 0.34149 | 0.34149 | 0.0 | 11.05 Comm | 0.11628 | 0.11628 | 0.11628 | 0.0 | 3.76 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.03 Other | | 0.3088 | | | 9.99 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: 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 = 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 : 1602855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602855 -1322.5539 -1322.5539 447.59806 2443.5284 -2167.6468 1066.9125 -1322.5539 0 1602900 -1322.5549 -1322.5549 -23.630416 25.822705 -69.284956 -27.428997 -1322.5549 0 1603000 -1322.5549 -1322.5549 12.307875 3.6881623 24.825679 8.4097851 -1322.5549 0 1603100 -1322.5549 -1322.5549 -1.2214493 -0.88551931 1.2942907 -4.0731192 -1322.5549 0 1603200 -1322.5549 -1322.5549 -0.10347352 -0.39940965 0.3425262 -0.25353711 -1322.5549 0 1603300 -1322.5549 -1322.5549 -0.048560737 -0.1091463 -0.16468418 0.12814827 -1322.5549 0 1603400 -1322.5549 -1322.5549 0.20840669 0.25220538 0.15341852 0.21959616 -1322.5549 0 1603500 -1322.5549 -1322.5549 -0.0074470659 0.066551914 -0.029055258 -0.059837854 -1322.5549 0 1603600 -1322.5549 -1322.5549 -0.012485254 -0.013500715 -0.01173186 -0.012223187 -1322.5549 0 1603700 -1322.5549 -1322.5549 -0.00053905048 0.0023224883 -0.0022200658 -0.001719574 -1322.5549 0 1603800 -1322.5549 -1322.5549 -1.2581275e-05 -7.3645669e-05 1.9255321e-05 1.6646523e-05 -1322.5549 0 1603900 -1322.5549 -1322.5549 -4.7015496e-07 -5.2445901e-07 -6.8421195e-07 -2.0179391e-07 -1322.5549 0 1603985 -1322.5549 -1322.5549 -1.237604e-07 -2.1816149e-07 -9.641568e-08 -5.6704019e-08 -1322.5549 0 Loop time of 4.56805 on 1 procs for 1130 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.55388131 -1322.55492973 -1322.55492973 Force two-norm initial, final = 3.4946 2.5177e-10 Force max component initial, final = 2.47338 2.208e-10 Final line search alpha, max atom move = 1 2.208e-10 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7632 | 3.7632 | 3.7632 | 0.0 | 82.38 Neigh | 0.20405 | 0.20405 | 0.20405 | 0.0 | 4.47 Comm | 0.20927 | 0.20927 | 0.20927 | 0.0 | 4.58 Output | 0.012796 | 0.012796 | 0.012796 | 0.0 | 0.28 Modify | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 0.03 Other | | 0.3773 | | | 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: 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 = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603985 -1322.0942 -1322.0942 2253.8524 2265.6949 -1701.4505 6197.3128 -1322.0942 0 1604000 -1322.1129 -1322.1129 -476.90856 -314.00872 -92.789756 -1023.9272 -1322.1129 0 1604100 -1322.1162 -1322.1162 9.9963394 1.1562779 10.650751 18.181989 -1322.1162 0 1604200 -1322.1162 -1322.1162 2.8050217 -9.529191 6.3018498 11.642406 -1322.1162 0 1604300 -1322.1162 -1322.1162 -0.53640756 3.1565871 -6.416738 1.6509282 -1322.1162 0 1604400 -1322.1162 -1322.1162 -0.097938884 -0.044053396 -0.14097418 -0.10878908 -1322.1162 0 1604470 -1322.1162 -1322.1162 -0.028182993 -0.031503376 -0.029430448 -0.023615154 -1322.1162 0 Loop time of 2.20348 on 1 procs for 485 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.09424492 -1322.11624536 -1322.11624536 Force two-norm initial, final = 7.17173 8.16329e-05 Force max component initial, final = 6.27329 3.18945e-05 Final line search alpha, max atom move = 1 3.18945e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4613 | 1.4613 | 1.4613 | 0.0 | 66.32 Neigh | 0.47613 | 0.47613 | 0.47613 | 0.0 | 21.61 Comm | 0.11838 | 0.11838 | 0.11838 | 0.0 | 5.37 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.03 Other | | 0.1469 | | | 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: 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 = 173 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 : 1604470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604470 -1321.3135 -1321.3135 3918.9443 1842.3903 -1127.0828 11041.525 -1321.3135 0 1604500 -1321.3743 -1321.3743 334.05297 137.8687 399.98063 464.30959 -1321.3743 0 1604600 -1321.3789 -1321.3789 -10.755967 -27.028806 1.7921871 -7.0312827 -1321.3789 0 1604700 -1321.379 -1321.379 -5.3147916 -5.3419232 0.44716335 -11.049615 -1321.379 0 1604800 -1321.379 -1321.379 0.57901664 -0.15032531 2.5485963 -0.66122102 -1321.379 0 1604900 -1321.379 -1321.379 0.16783494 -0.01248922 0.098404379 0.41758966 -1321.379 0 1605000 -1321.379 -1321.379 0.042214343 -0.051401171 0.052955309 0.12508889 -1321.379 0 1605089 -1321.379 -1321.379 0.093798624 0.014613643 0.12461013 0.1421721 -1321.379 0 Loop time of 2.74764 on 1 procs for 619 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.31353533 -1321.37903308 -1321.37903308 Force two-norm initial, final = 11.9092 0.00019489 Force max component initial, final = 11.1793 0.000143934 Final line search alpha, max atom move = 1 0.000143934 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.865 | 1.865 | 1.865 | 0.0 | 67.88 Neigh | 0.56952 | 0.56952 | 0.56952 | 0.0 | 20.73 Comm | 0.12402 | 0.12402 | 0.12402 | 0.0 | 4.51 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.03 Other | | 0.1881 | | | 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: 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 = 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 : 1605089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605089 -1320.3532 -1320.3532 5058.8797 1213.6022 -611.76563 14574.802 -1320.3532 0 1605100 -1320.4397 -1320.4397 -775.71215 -811.00586 -422.59168 -1093.5389 -1320.4397 0 1605200 -1320.4599 -1320.4599 134.61242 -263.69043 254.28623 413.24148 -1320.4599 0 1605300 -1320.4601 -1320.4601 -10.658543 -7.5716427 -7.4154876 -16.988499 -1320.4601 0 1605400 -1320.4601 -1320.4601 -9.1598924 -12.671355 -7.8812598 -6.9270627 -1320.4601 0 1605500 -1320.4601 -1320.4601 1.5465549 2.3296742 1.0182977 1.2916928 -1320.4601 0 1605600 -1320.4601 -1320.4601 -1.3604578 -0.40657974 0.0088232121 -3.6836168 -1320.4601 0 1605700 -1320.4601 -1320.4601 -0.062523697 -0.17155166 0.00694938 -0.022968814 -1320.4601 0 1605800 -1320.4601 -1320.4601 -0.0011935581 -0.0019009809 -0.0030196695 0.0013399759 -1320.4601 0 1605900 -1320.4601 -1320.4601 -4.3373077e-06 1.1931219e-05 -5.7565101e-05 3.2621958e-05 -1320.4601 0 1605947 -1320.4601 -1320.4601 9.7199117e-07 1.8375756e-06 2.8891475e-07 7.8948316e-07 -1320.4601 0 Loop time of 3.4888 on 1 procs for 858 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.35324135 -1320.46013046 -1320.46013046 Force two-norm initial, final = 15.4954 2.25317e-09 Force max component initial, final = 14.7623 1.86232e-09 Final line search alpha, max atom move = 1 1.86232e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.441 | 2.441 | 2.441 | 0.0 | 69.97 Neigh | 0.56191 | 0.56191 | 0.56191 | 0.0 | 16.11 Comm | 0.13628 | 0.13628 | 0.13628 | 0.0 | 3.91 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.03 Other | | 0.3482 | | | 9.98 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: 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 = 211 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 : 1605947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605947 -1319.3496 -1319.3496 5393.0885 434.60677 -296.99507 16041.654 -1319.3496 0 1606000 -1319.4738 -1319.4738 -180.69252 -674.09862 84.621995 47.399065 -1319.4738 0 1606100 -1319.4764 -1319.4764 9.9858201 30.201462 0.96644722 -1.2104485 -1319.4764 0 1606200 -1319.4765 -1319.4765 -91.843209 33.991132 -284.80612 -24.714642 -1319.4765 0 1606300 -1319.4765 -1319.4765 0.30199005 -0.50686456 1.1031419 0.30969286 -1319.4765 0 1606400 -1319.4765 -1319.4765 -0.57384364 -0.7087822 0.99332801 -2.0060767 -1319.4765 0 1606500 -1319.4765 -1319.4765 -0.034064306 0.064579052 -0.13409982 -0.032672151 -1319.4765 0 1606511 -1319.4765 -1319.4765 0.0054699726 -0.014498919 0.03898962 -0.0080807839 -1319.4765 0 Loop time of 2.6153 on 1 procs for 564 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.3495971 -1319.47647402 -1319.47647402 Force two-norm initial, final = 16.9976 5.18714e-05 Force max component initial, final = 16.2561 3.95315e-05 Final line search alpha, max atom move = 1 3.95315e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9866 | 1.9866 | 1.9866 | 0.0 | 75.96 Neigh | 0.33681 | 0.33681 | 0.33681 | 0.0 | 12.88 Comm | 0.085547 | 0.085547 | 0.085547 | 0.0 | 3.27 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.03 Other | | 0.2054 | | | 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: 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 = 175 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 : 1606511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606511 -1318.3913 -1318.3913 5343.8103 -93.465518 -40.815017 16165.712 -1318.3913 0 1606600 -1318.515 -1318.515 63.02687 189.91619 227.41393 -228.24951 -1318.515 0 1606700 -1318.5168 -1318.5168 7.4804828 2.1846313 10.236099 10.020718 -1318.5168 0 1606800 -1318.5168 -1318.5168 10.390943 14.067633 2.0898768 15.015319 -1318.5168 0 1606900 -1318.5168 -1318.5168 0.62365831 0.31583485 -0.82243696 2.377577 -1318.5168 0 1607000 -1318.5168 -1318.5168 1.0112598 0.63297358 2.0239839 0.37682178 -1318.5168 0 1607077 -1318.5168 -1318.5168 0.34570527 0.28942471 0.87905592 -0.13136483 -1318.5168 0 Loop time of 2.33153 on 1 procs for 566 steps with 116 atoms 45.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.39130487 -1318.51683547 -1318.51683547 Force two-norm initial, final = 17.1078 0.00107036 Force max component initial, final = 16.391 0.000891758 Final line search alpha, max atom move = 1 0.000891758 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5438 | 1.5438 | 1.5438 | 0.0 | 66.22 Neigh | 0.47472 | 0.47472 | 0.47472 | 0.0 | 20.36 Comm | 0.05112 | 0.05112 | 0.05112 | 0.0 | 2.19 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.03 Other | | 0.261 | | | 11.20 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 = 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 : 1607077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607077 -1317.5198 -1317.5198 5039.8796 -362.45202 128.32408 15353.767 -1317.5198 0 1607100 -1317.6206 -1317.6206 -207.20185 -80.554883 -171.23252 -369.81815 -1317.6206 0 1607200 -1317.6312 -1317.6312 14.889607 2.8100092 21.314431 20.544382 -1317.6312 0 1607300 -1317.6314 -1317.6314 -47.190564 -91.737618 22.676262 -72.510337 -1317.6314 0 1607400 -1317.6314 -1317.6314 6.1066535 23.203779 -17.018084 12.134265 -1317.6314 0 1607500 -1317.6314 -1317.6314 3.3577083 2.2961728 0.58606728 7.1908848 -1317.6314 0 1607600 -1317.6314 -1317.6314 -1.3994163 -1.8501942 -0.56816603 -1.7798888 -1317.6314 0 1607700 -1317.6314 -1317.6314 -0.16012189 0.10077695 -0.43996657 -0.14117604 -1317.6314 0 1607800 -1317.6314 -1317.6314 -0.0060246522 -0.035358296 -0.025193389 0.042477728 -1317.6314 0 1607900 -1317.6314 -1317.6314 -0.068718433 -0.061210124 -0.064797848 -0.080147328 -1317.6314 0 1608000 -1317.6314 -1317.6314 0.0038092438 -0.0052656091 0.0081788392 0.0085145012 -1317.6314 0 1608100 -1317.6314 -1317.6314 0.011640699 0.023687305 -0.0085860077 0.019820801 -1317.6314 0 1608200 -1317.6314 -1317.6314 0.0014305754 0.0010931741 0.0014785975 0.0017199546 -1317.6314 0 1608300 -1317.6314 -1317.6314 0.00040223158 0.00086957721 0.00036238829 -2.5270771e-05 -1317.6314 0 1608400 -1317.6314 -1317.6314 -5.9006592e-05 -2.9790689e-05 -7.037905e-05 -7.6850038e-05 -1317.6314 0 1608500 -1317.6314 -1317.6314 -3.3078712e-08 -1.766392e-08 -1.0512807e-08 -7.105941e-08 -1317.6314 0 1608578 -1317.6314 -1317.6314 -1.2137551e-07 7.7646141e-08 3.9851613e-07 -8.402888e-07 -1317.6314 0 Loop time of 5.73183 on 1 procs for 1501 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.5197743 -1317.63144685 -1317.63144685 Force two-norm initial, final = 16.2366 9.6419e-10 Force max component initial, final = 15.5765 8.52447e-10 Final line search alpha, max atom move = 1 8.52447e-10 Iterations, force evaluations = 1501 3002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3661 | 4.3661 | 4.3661 | 0.0 | 76.17 Neigh | 0.5807 | 0.5807 | 0.5807 | 0.0 | 10.13 Comm | 0.21983 | 0.21983 | 0.21983 | 0.0 | 3.84 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.01 Modify | 0.0019596 | 0.0019596 | 0.0019596 | 0.0 | 0.03 Other | | 0.5628 | | | 9.82 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: 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 = 246 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 : 1608578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608578 -1316.7555 -1316.7555 4527.2675 -569.99927 184.22851 13967.573 -1316.7555 0 1608600 -1316.8364 -1316.8364 94.328206 353.59787 -119.76928 49.15602 -1316.8364 0 1608700 -1316.8461 -1316.8461 24.123902 -14.262229 39.340844 47.293092 -1316.8461 0 1608800 -1316.8466 -1316.8466 5.4378745 2.5387781 9.0624542 4.7123912 -1316.8466 0 1608900 -1316.8466 -1316.8466 -1.2070524 -1.2201293 -1.0430601 -1.3579678 -1316.8466 0 1609000 -1316.8466 -1316.8466 3.129529 14.356955 -11.758288 6.7899205 -1316.8466 0 1609100 -1316.8466 -1316.8466 0.32892533 1.5487584 0.64943147 -1.2114139 -1316.8466 0 1609200 -1316.8466 -1316.8466 -0.012654639 0.035716814 -0.058013138 -0.015667593 -1316.8466 0 1609300 -1316.8466 -1316.8466 0.0050450483 0.0060936204 0.0064113912 0.0026301332 -1316.8466 0 1609400 -1316.8466 -1316.8466 -6.9157689e-08 -9.1255749e-09 3.7209086e-08 -2.3555658e-07 -1316.8466 0 1609411 -1316.8466 -1316.8466 2.9483862e-08 3.4210943e-08 3.2105227e-08 2.2135416e-08 -1316.8466 0 Loop time of 3.39511 on 1 procs for 833 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.75553786 -1316.84659509 -1316.84659509 Force two-norm initial, final = 14.7621 1.17859e-10 Force max component initial, final = 14.1781 3.47472e-11 Final line search alpha, max atom move = 1 3.47472e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3983 | 2.3983 | 2.3983 | 0.0 | 70.64 Neigh | 0.57653 | 0.57653 | 0.57653 | 0.0 | 16.98 Comm | 0.10135 | 0.10135 | 0.10135 | 0.0 | 2.99 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.03 Other | | 0.3176 | | | 9.36 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: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 Neighbor list builds = 207 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 : 1609411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609411 -1316.1035 -1316.1035 3846.5067 -697.81461 169.83841 12067.496 -1316.1035 0 1609500 -1316.1717 -1316.1717 9.2718589 -20.014648 36.553321 11.276903 -1316.1717 0 1609600 -1316.1725 -1316.1725 -32.024921 1.1892099 -105.74739 8.4834192 -1316.1725 0 1609700 -1316.1725 -1316.1725 5.3303632 2.9439352 1.7764942 11.27066 -1316.1725 0 1609800 -1316.1725 -1316.1725 1.904143 3.2883818 0.39060088 2.0334464 -1316.1725 0 1609900 -1316.1725 -1316.1725 -0.6834494 -0.76857242 -1.2727687 -0.009007088 -1316.1725 0 1610000 -1316.1725 -1316.1725 0.18722228 0.11865355 0.38022805 0.062785246 -1316.1725 0 1610100 -1316.1725 -1316.1725 0.16681617 0.084695886 0.071841617 0.343911 -1316.1725 0 1610200 -1316.1725 -1316.1725 0.00032508736 0.0017545775 -0.00060206404 -0.00017725142 -1316.1725 0 1610300 -1316.1725 -1316.1725 -3.9276684e-05 0.00022129137 0.00014815432 -0.00048727574 -1316.1725 0 1610400 -1316.1725 -1316.1725 1.4195594e-07 -6.3123249e-08 5.0761455e-07 -1.8623487e-08 -1316.1725 0 1610500 -1316.1725 -1316.1725 -2.5269052e-07 -3.9725111e-07 -4.1351138e-07 5.2690941e-08 -1316.1725 0 1610517 -1316.1725 -1316.1725 -6.3874818e-09 -1.2642923e-08 -2.8253089e-08 2.1733567e-08 -1316.1725 0 Loop time of 4.26053 on 1 procs for 1106 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.10350973 -1316.17254257 -1316.17254257 Force two-norm initial, final = 12.7649 7.04002e-11 Force max component initial, final = 12.2558 2.87056e-11 Final line search alpha, max atom move = 1 2.87056e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0646 | 3.0646 | 3.0646 | 0.0 | 71.93 Neigh | 0.72265 | 0.72265 | 0.72265 | 0.0 | 16.96 Comm | 0.12531 | 0.12531 | 0.12531 | 0.0 | 2.94 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.01 Modify | 0.0014465 | 0.0014465 | 0.0014465 | 0.0 | 0.03 Other | | 0.3462 | | | 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: 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 = 266 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 : 1610517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610517 -1315.56 -1315.56 3197.8194 -739.47078 169.85901 10163.07 -1315.56 0 1610600 -1315.6085 -1315.6085 106.64302 299.44046 102.93583 -82.447217 -1315.6085 0 1610700 -1315.6093 -1315.6093 -35.47703 -64.533316 38.354073 -80.251846 -1315.6093 0 1610800 -1315.6093 -1315.6093 -16.301205 -24.468529 -1.0539567 -23.38113 -1315.6093 0 1610900 -1315.6093 -1315.6093 -0.24995423 0.60513894 -0.39544165 -0.95955998 -1315.6093 0 1611000 -1315.6093 -1315.6093 6.1537453 5.1810819 3.5824969 9.697657 -1315.6093 0 1611100 -1315.6093 -1315.6093 0.18402965 1.0047765 -0.7652416 0.31255409 -1315.6093 0 1611200 -1315.6093 -1315.6093 0.0061661523 0.039529097 -0.0063887926 -0.014641847 -1315.6093 0 1611300 -1315.6093 -1315.6093 -7.4356195e-05 -0.00027973754 4.8371323e-05 8.2976314e-06 -1315.6093 0 1611385 -1315.6093 -1315.6093 1.1091181e-08 -5.8938563e-08 4.1896606e-08 5.03155e-08 -1315.6093 0 Loop time of 3.37081 on 1 procs for 868 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.55997964 -1315.6093438 -1315.6093438 Force two-norm initial, final = 10.757 4.40847e-10 Force max component initial, final = 10.3264 1.41767e-10 Final line search alpha, max atom move = 1 1.41767e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4272 | 2.4272 | 2.4272 | 0.0 | 72.01 Neigh | 0.55074 | 0.55074 | 0.55074 | 0.0 | 16.34 Comm | 0.13761 | 0.13761 | 0.13761 | 0.0 | 4.08 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.04 Other | | 0.2538 | | | 7.53 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: 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 = 208 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 : 1611385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611385 -1315.1204 -1315.1204 2596.4412 -646.61166 159.70722 8276.228 -1315.1204 0 1611400 -1315.1483 -1315.1483 -130.60073 2931.3213 -1704.9275 -1618.196 -1315.1483 0 1611500 -1315.1534 -1315.1534 -33.682564 1.5288024 -95.543162 -7.033334 -1315.1534 0 1611600 -1315.1534 -1315.1534 18.078739 -10.633827 11.869489 53.000555 -1315.1534 0 1611700 -1315.1534 -1315.1534 -3.0668715 -1.8779603 -0.14752497 -7.1751291 -1315.1534 0 1611800 -1315.1534 -1315.1534 -0.012052963 -0.054845377 -0.0066963635 0.02538285 -1315.1534 0 1611900 -1315.1534 -1315.1534 -0.00075520982 -0.0014737439 0.00048865189 -0.0012805374 -1315.1534 0 1611904 -1315.1534 -1315.1534 -0.0028034552 -0.0075401561 0.0058443502 -0.0067145596 -1315.1534 0 Loop time of 1.22971 on 1 procs for 519 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.12039426 -1315.153446 -1315.153446 Force two-norm initial, final = 8.76007 1.19299e-05 Force max component initial, final = 8.41254 7.66712e-06 Final line search alpha, max atom move = 1 7.66712e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86815 | 0.86815 | 0.86815 | 0.0 | 70.60 Neigh | 0.19138 | 0.19138 | 0.19138 | 0.0 | 15.56 Comm | 0.040668 | 0.040668 | 0.040668 | 0.0 | 3.31 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.06 Other | | 0.1286 | | | 10.46 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 = 148 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611904 -1314.7811 -1314.7811 1923.343 -650.43194 90.06092 6330.4001 -1314.7811 0 1612000 -1314.8009 -1314.8009 -14.348091 -5.0227717 -149.25607 111.23457 -1314.8009 0 1612100 -1314.801 -1314.801 -52.321216 -68.147414 -22.926616 -65.889619 -1314.801 0 1612200 -1314.801 -1314.801 0.62416011 0.50019291 1.1904505 0.18183693 -1314.801 0 1612300 -1314.801 -1314.801 -0.20409193 0.28176903 -0.35191398 -0.54213084 -1314.801 0 1612400 -1314.801 -1314.801 -0.56047373 -0.46372969 -0.24180214 -0.97588935 -1314.801 0 1612500 -1314.801 -1314.801 0.024206134 -0.026255435 0.075504698 0.023369138 -1314.801 0 1612508 -1314.801 -1314.801 0.015914007 0.0064366282 0.014599904 0.026705488 -1314.801 0 Loop time of 2.21609 on 1 procs for 604 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.78109528 -1314.80096026 -1314.80096026 Force two-norm initial, final = 6.71688 4.51476e-05 Force max component initial, final = 6.43679 2.71543e-05 Final line search alpha, max atom move = 1 2.71543e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5699 | 1.5699 | 1.5699 | 0.0 | 70.84 Neigh | 0.38657 | 0.38657 | 0.38657 | 0.0 | 17.44 Comm | 0.079736 | 0.079736 | 0.079736 | 0.0 | 3.60 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.04 Other | | 0.1789 | | | 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: 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 = 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 : 1612508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612508 -1314.5373 -1314.5373 1436.7086 -386.31041 97.074139 4599.362 -1314.5373 0 1612600 -1314.5476 -1314.5476 141.60816 93.843741 76.952123 254.02863 -1314.5476 0 1612700 -1314.5477 -1314.5477 5.9865923 25.107097 -85.59535 78.44803 -1314.5477 0 1612800 -1314.5477 -1314.5477 2.392488 12.999222 -1.4256367 -4.3961209 -1314.5477 0 1612862 -1314.5477 -1314.5477 -0.22167774 -0.46263529 -0.66090083 0.4585029 -1314.5477 0 Loop time of 1.46186 on 1 procs for 354 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.53725011 -1314.54774648 -1314.54774648 Force two-norm initial, final = 4.86855 0.00098769 Force max component initial, final = 4.67784 0.000672294 Final line search alpha, max atom move = 1 0.000672294 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0295 | 1.0295 | 1.0295 | 0.0 | 70.43 Neigh | 0.28355 | 0.28355 | 0.28355 | 0.0 | 19.40 Comm | 0.054472 | 0.054472 | 0.054472 | 0.0 | 3.73 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.00 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.03 Other | | 0.09375 | | | 6.41 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: 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 = 131 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612862 -1314.3857 -1314.3857 880.62274 -287.30116 81.8897 2847.2797 -1314.3857 0 1612900 -1314.3895 -1314.3895 -7.1783879 319.84573 -0.66040797 -340.72049 -1314.3895 0 1613000 -1314.3898 -1314.3898 -13.663811 -31.500426 -12.590433 3.0994253 -1314.3898 0 1613100 -1314.3898 -1314.3898 4.2765072 2.248583 -0.11582499 10.696764 -1314.3898 0 1613200 -1314.3898 -1314.3898 -0.80056015 -1.3165736 0.53242839 -1.6175353 -1314.3898 0 1613300 -1314.3898 -1314.3898 0.0056613 -0.039852975 0.027017928 0.029818947 -1314.3898 0 1613400 -1314.3898 -1314.3898 0.0008706017 -0.0011326222 0.00046845794 0.0032759693 -1314.3898 0 1613500 -1314.3898 -1314.3898 0.0011645532 0.0030122283 -0.0023428584 0.0028242896 -1314.3898 0 1613600 -1314.3898 -1314.3898 -5.258204e-07 -1.1664362e-05 3.9822486e-06 6.1046518e-06 -1314.3898 0 1613657 -1314.3898 -1314.3898 2.4794434e-06 -1.5831461e-06 6.3368771e-06 2.6845993e-06 -1314.3898 0 Loop time of 2.98309 on 1 procs for 795 steps with 116 atoms 46.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.38570295 -1314.3897877 -1314.3897877 Force two-norm initial, final = 3.01833 7.29359e-09 Force max component initial, final = 2.89642 6.44693e-09 Final line search alpha, max atom move = 1 6.44693e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4296 | 2.4296 | 2.4296 | 0.0 | 81.45 Neigh | 0.21132 | 0.21132 | 0.21132 | 0.0 | 7.08 Comm | 0.10326 | 0.10326 | 0.10326 | 0.0 | 3.46 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.04 Other | | 0.2377 | | | 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: 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 = 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 : 1613657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613657 -1314.3247 -1314.3247 345.56899 -90.22352 6.6174346 1120.3131 -1314.3247 0 1613700 -1314.3253 -1314.3253 13.761382 97.290117 -12.059327 -43.946644 -1314.3253 0 1613800 -1314.3253 -1314.3253 -2.0444959 -3.5403462 -1.5060728 -1.0870687 -1314.3253 0 1613900 -1314.3253 -1314.3253 0.076090335 0.19563246 0.019187117 0.013451431 -1314.3253 0 1614000 -1314.3253 -1314.3253 0.037820978 0.027809181 -0.067924426 0.15357818 -1314.3253 0 1614100 -1314.3253 -1314.3253 5.6734606e-05 -0.00012842073 5.8578952e-05 0.0002400456 -1314.3253 0 1614200 -1314.3253 -1314.3253 9.0449327e-06 4.0162999e-05 -5.2825974e-05 3.9797773e-05 -1314.3253 0 1614300 -1314.3253 -1314.3253 -2.5176282e-08 -4.7316033e-08 -1.9632855e-08 -8.5799595e-09 -1314.3253 0 1614322 -1314.3253 -1314.3253 4.7485438e-09 2.3807455e-08 -2.3245781e-09 -7.2372454e-09 -1314.3253 0 Loop time of 2.71977 on 1 procs for 665 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.3246538 -1314.32532654 -1314.32532654 Force two-norm initial, final = 1.18738 2.96094e-11 Force max component initial, final = 1.13978 2.42225e-11 Final line search alpha, max atom move = 1 2.42225e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0605 | 2.0605 | 2.0605 | 0.0 | 75.76 Neigh | 0.21134 | 0.21134 | 0.21134 | 0.0 | 7.77 Comm | 0.10285 | 0.10285 | 0.10285 | 0.0 | 3.78 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.04 Other | | 0.3439 | | | 12.64 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: 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 = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614322 -1314.3537 -1314.3537 -100.12053 126.60235 16.916776 -443.88071 -1314.3537 0 1614400 -1314.3538 -1314.3538 -10.723222 -21.382489 -1.6773772 -9.1097998 -1314.3538 0 1614500 -1314.3538 -1314.3538 0.087187067 -0.26890015 0.16618667 0.36427468 -1314.3538 0 1614600 -1314.3538 -1314.3538 0.17706143 -0.48007163 0.63496276 0.37629315 -1314.3538 0 1614700 -1314.3538 -1314.3538 0.14200313 0.10774751 0.10041766 0.21784421 -1314.3538 0 1614800 -1314.3538 -1314.3538 0.0082258665 0.0019460639 0.025235969 -0.0025044335 -1314.3538 0 1614900 -1314.3538 -1314.3538 -0.012519375 -0.017325142 0.0021990653 -0.022432049 -1314.3538 0 1615000 -1314.3538 -1314.3538 0.0072716755 0.049963675 -0.018152407 -0.0099962414 -1314.3538 0 1615100 -1314.3538 -1314.3538 0.00014572701 0.00025768774 -0.00042622545 0.00060571875 -1314.3538 0 1615154 -1314.3538 -1314.3538 3.4895986e-05 3.8405882e-05 4.7291887e-05 1.8990189e-05 -1314.3538 0 Loop time of 3.26719 on 1 procs for 832 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.35371275 -1314.35382778 -1314.35382778 Force two-norm initial, final = 0.488314 7.2661e-08 Force max component initial, final = 0.451618 4.81155e-08 Final line search alpha, max atom move = 1 4.81155e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.628 | 2.628 | 2.628 | 0.0 | 80.44 Neigh | 0.19072 | 0.19072 | 0.19072 | 0.0 | 5.84 Comm | 0.11725 | 0.11725 | 0.11725 | 0.0 | 3.59 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.03 Other | | 0.3299 | | | 10.10 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 = 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 : 1615154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615154 -1314.4725 -1314.4725 -658.29398 163.02251 -43.92672 -2093.9777 -1314.4725 0 1615200 -1314.4747 -1314.4747 -7.5599532 -15.678227 -15.580039 8.5784064 -1314.4747 0 1615300 -1314.4748 -1314.4748 -4.4285411 -2.6308273 -6.3706586 -4.2841375 -1314.4748 0 1615400 -1314.4748 -1314.4748 0.78003883 0.49646327 1.0615942 0.78205898 -1314.4748 0 1615500 -1314.4748 -1314.4748 -0.46046417 -0.52095965 -0.19544474 -0.66498811 -1314.4748 0 1615600 -1314.4748 -1314.4748 0.022317237 -0.0045513427 0.068787011 0.0027160415 -1314.4748 0 1615700 -1314.4748 -1314.4748 0.00099795726 0.0013121523 0.00078664862 0.00089507088 -1314.4748 0 1615726 -1314.4748 -1314.4748 0.00093130338 0.0045276827 -0.00045405873 -0.0012797138 -1314.4748 0 Loop time of 2.56102 on 1 procs for 572 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.47245846 -1314.47478865 -1314.47478865 Force two-norm initial, final = 2.21489 5.93751e-06 Force max component initial, final = 2.13044 4.60608e-06 Final line search alpha, max atom move = 1 4.60608e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8809 | 1.8809 | 1.8809 | 0.0 | 73.44 Neigh | 0.25395 | 0.25395 | 0.25395 | 0.0 | 9.92 Comm | 0.16712 | 0.16712 | 0.16712 | 0.0 | 6.53 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.03 Other | | 0.2582 | | | 10.08 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: 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 = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615726 -1314.6826 -1314.6826 -1114.4275 374.33392 -75.528497 -3642.0879 -1314.6826 0 1615800 -1314.6897 -1314.6897 99.341404 -34.881201 250.94966 81.955754 -1314.6897 0 1615900 -1314.6899 -1314.6899 5.1600387 6.5044925 5.0160309 3.9595927 -1314.6899 0 1616000 -1314.6899 -1314.6899 -3.4816044 -0.19909854 -5.7280495 -4.5176651 -1314.6899 0 1616100 -1314.6899 -1314.6899 -0.1294491 0.48082375 0.17042329 -1.0395943 -1314.6899 0 1616155 -1314.6899 -1314.6899 -0.23068006 -0.40732798 -0.037539273 -0.24717294 -1314.6899 0 Loop time of 1.64503 on 1 procs for 429 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.68263539 -1314.68985721 -1314.68985721 Force two-norm initial, final = 3.86158 0.000494354 Force max component initial, final = 3.70517 0.00041431 Final line search alpha, max atom move = 1 0.00041431 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1324 | 1.1324 | 1.1324 | 0.0 | 68.84 Neigh | 0.20223 | 0.20223 | 0.20223 | 0.0 | 12.29 Comm | 0.10896 | 0.10896 | 0.10896 | 0.0 | 6.62 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.03 Other | | 0.2008 | | | 12.21 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: 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 = 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 : 1616155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616155 -1314.9874 -1314.9874 -1630.7252 410.13409 -107.00133 -5195.3084 -1314.9874 0 1616200 -1315.0017 -1315.0017 455.60745 539.27837 706.28271 121.26126 -1315.0017 0 1616300 -1315.0023 -1315.0023 6.0188732 1.7983333 -0.65200784 16.910294 -1315.0023 0 1616400 -1315.0024 -1315.0024 -3.70761 -1.2575816 -12.302326 2.437078 -1315.0024 0 1616500 -1315.0024 -1315.0024 -0.44562052 -2.3326801 0.71317278 0.28264576 -1315.0024 0 1616600 -1315.0024 -1315.0024 0.47555006 1.2421639 0.11041431 0.074072022 -1315.0024 0 1616700 -1315.0024 -1315.0024 0.029629449 0.053235205 0.027805821 0.0078473208 -1315.0024 0 1616800 -1315.0024 -1315.0024 0.026149988 0.067078603 0.012374287 -0.0010029257 -1315.0024 0 1616888 -1315.0024 -1315.0024 -3.592802e-05 0.00053407803 -0.0011993133 0.00055745121 -1315.0024 0 Loop time of 2.99654 on 1 procs for 733 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.98741862 -1315.00235871 -1315.00235871 Force two-norm initial, final = 5.49692 4.78926e-06 Force max component initial, final = 5.28444 1.21963e-06 Final line search alpha, max atom move = 1 1.21963e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0662 | 2.0662 | 2.0662 | 0.0 | 68.95 Neigh | 0.56673 | 0.56673 | 0.56673 | 0.0 | 18.91 Comm | 0.10404 | 0.10404 | 0.10404 | 0.0 | 3.47 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.03 Other | | 0.2585 | | | 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: 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 = 174 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 : 1616888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616888 -1315.3905 -1315.3905 -2123.5881 507.01808 -162.58404 -6715.1983 -1315.3905 0 1616900 -1315.4107 -1315.4107 360.30307 7.7036766 430.95831 642.24723 -1315.4107 0 1617000 -1315.4158 -1315.4158 33.544297 -154.5313 556.49292 -301.32873 -1315.4158 0 1617100 -1315.4159 -1315.4159 -7.4036484 -27.714634 -2.1482599 7.6519492 -1315.4159 0 1617200 -1315.4159 -1315.4159 -1.697887 -1.6252337 -0.88570343 -2.582724 -1315.4159 0 1617300 -1315.4159 -1315.4159 -0.69395821 -0.23660011 -2.1086908 0.2634163 -1315.4159 0 1617400 -1315.4159 -1315.4159 -0.32654121 -0.27374919 0.12732694 -0.8332014 -1315.4159 0 1617500 -1315.4159 -1315.4159 -0.15666789 -0.2367592 -0.12750424 -0.10574024 -1315.4159 0 1617600 -1315.4159 -1315.4159 -0.13496468 -0.076443014 0.02869986 -0.35715089 -1315.4159 0 1617700 -1315.4159 -1315.4159 0.00069735707 -0.0042096651 0.0056072321 0.00069450431 -1315.4159 0 1617728 -1315.4159 -1315.4159 0.0076830021 -0.00057975761 0.010888678 0.012740086 -1315.4159 0 Loop time of 3.05731 on 1 procs for 840 steps with 116 atoms 45.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.39045973 -1315.41590758 -1315.41590758 Force two-norm initial, final = 7.10427 1.72818e-05 Force max component initial, final = 6.82881 1.29556e-05 Final line search alpha, max atom move = 1 1.29556e-05 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2677 | 2.2677 | 2.2677 | 0.0 | 74.17 Neigh | 0.23711 | 0.23711 | 0.23711 | 0.0 | 7.76 Comm | 0.18965 | 0.18965 | 0.18965 | 0.0 | 6.20 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.03 Other | | 0.3616 | | | 11.83 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: 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 = 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 : 1617728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617728 -1315.8969 -1315.8969 -2521.6786 612.15247 -66.873777 -8110.3145 -1315.8969 0 1617800 -1315.9346 -1315.9346 -96.991946 -37.755866 -150.9585 -102.26147 -1315.9346 0 1617900 -1315.9352 -1315.9352 8.7169321 -18.392828 28.116905 16.426719 -1315.9352 0 1618000 -1315.9352 -1315.9352 4.0693081 -15.90733 4.8029634 23.312291 -1315.9352 0 1618100 -1315.9352 -1315.9352 -3.8024355 8.9510465 -9.0355431 -11.32281 -1315.9352 0 1618200 -1315.9352 -1315.9352 -0.11895529 -1.1735278 2.8067373 -1.9900754 -1315.9352 0 1618300 -1315.9352 -1315.9352 0.50410324 0.88449552 0.25509063 0.37272356 -1315.9352 0 1618400 -1315.9352 -1315.9352 0.0057123016 -0.10941863 0.010943252 0.11561228 -1315.9352 0 1618500 -1315.9352 -1315.9352 -0.00065698313 -0.0018440711 -0.00084479255 0.00071791421 -1315.9352 0 1618533 -1315.9352 -1315.9352 -0.00053844845 -0.0025600287 0.00273193 -0.0017872467 -1315.9352 0 Loop time of 2.84588 on 1 procs for 805 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.89685569 -1315.93524525 -1315.93524525 Force two-norm initial, final = 8.58489 4.51271e-06 Force max component initial, final = 8.24502 2.7764e-06 Final line search alpha, max atom move = 1 2.7764e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0225 | 2.0225 | 2.0225 | 0.0 | 71.07 Neigh | 0.37144 | 0.37144 | 0.37144 | 0.0 | 13.05 Comm | 0.15495 | 0.15495 | 0.15495 | 0.0 | 5.44 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.04 Other | | 0.2958 | | | 10.39 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: 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 = 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 : 1618533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618533 -1316.5102 -1316.5102 -3038.7744 563.96295 -109.95042 -9570.3357 -1316.5102 0 1618600 -1316.5625 -1316.5625 181.61978 -23.393493 459.51731 108.73552 -1316.5625 0 1618700 -1316.5643 -1316.5643 -30.943687 34.974993 -125.55099 -2.2550677 -1316.5643 0 1618800 -1316.5644 -1316.5644 -1.010534 32.962642 58.181489 -94.175733 -1316.5644 0 1618900 -1316.5644 -1316.5644 -11.241177 -5.6107998 -3.3406087 -24.772122 -1316.5644 0 1619000 -1316.5644 -1316.5644 -0.077205081 -1.9290611 2.9169152 -1.2194693 -1316.5644 0 1619100 -1316.5644 -1316.5644 -0.24673222 -0.72997584 1.1817748 -1.1919957 -1316.5644 0 1619200 -1316.5644 -1316.5644 -0.077033523 0.078213509 0.027795342 -0.33710942 -1316.5644 0 1619242 -1316.5644 -1316.5644 -0.02086316 -0.019199426 -0.013953632 -0.029436421 -1316.5644 0 Loop time of 3.40041 on 1 procs for 709 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.51015436 -1316.56437624 -1316.56437624 Force two-norm initial, final = 10.1193 5.10467e-05 Force max component initial, final = 9.72572 2.99146e-05 Final line search alpha, max atom move = 1 2.99146e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3061 | 2.3061 | 2.3061 | 0.0 | 67.82 Neigh | 0.59518 | 0.59518 | 0.59518 | 0.0 | 17.50 Comm | 0.14732 | 0.14732 | 0.14732 | 0.0 | 4.33 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.03 Other | | 0.3506 | | | 10.31 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: 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 = 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 : 1619242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619242 -1317.2321 -1317.2321 -3536.3471 475.57115 -179.38754 -10905.225 -1317.2321 0 1619300 -1317.3014 -1317.3014 64.876313 518.65523 -72.187182 -251.8391 -1317.3014 0 1619400 -1317.3039 -1317.3039 -0.45772981 -12.568256 1.3779042 9.8171629 -1317.3039 0 1619500 -1317.304 -1317.304 -4.0257248 -2.1512791 -1.155521 -8.7703743 -1317.304 0 1619600 -1317.304 -1317.304 -2.6023304 -82.023556 20.016069 54.200496 -1317.304 0 1619700 -1317.304 -1317.304 0.31504113 0.019849067 0.49548807 0.42978624 -1317.304 0 1619800 -1317.304 -1317.304 0.34122094 0.39383429 0.24871249 0.38111604 -1317.304 0 1619900 -1317.304 -1317.304 0.15935936 0.16416538 0.21763566 0.096277045 -1317.304 0 1619926 -1317.304 -1317.304 0.14796615 0.23291415 -0.076610116 0.28759441 -1317.304 0 Loop time of 2.70056 on 1 procs for 684 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.23208974 -1317.30397808 -1317.30397808 Force two-norm initial, final = 11.5258 0.000526419 Force max component initial, final = 11.0775 0.000292142 Final line search alpha, max atom move = 1 0.000292142 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8381 | 1.8381 | 1.8381 | 0.0 | 68.07 Neigh | 0.57826 | 0.57826 | 0.57826 | 0.0 | 21.41 Comm | 0.089166 | 0.089166 | 0.089166 | 0.0 | 3.30 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.03 Other | | 0.1939 | | | 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: 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 = 249 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 : 1619926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619926 -1318.0595 -1318.0595 -4001.3144 334.72881 -171.73683 -12166.935 -1318.0595 0 1620000 -1318.1484 -1318.1484 -470.83508 -971.84987 -47.972037 -392.68333 -1318.1484 0 1620100 -1318.1496 -1318.1496 -2.7164613 -104.65597 157.61924 -61.112653 -1318.1496 0 1620200 -1318.1497 -1318.1497 18.336793 40.666771 10.524079 3.8195301 -1318.1497 0 1620300 -1318.1497 -1318.1497 -2.3170545 -3.9865007 2.4840228 -5.4486856 -1318.1497 0 1620400 -1318.1497 -1318.1497 -6.3266141 -2.4403715 -13.862581 -2.6768896 -1318.1497 0 1620500 -1318.1497 -1318.1497 0.018430188 0.030128248 0.024878287 0.00028402994 -1318.1497 0 1620574 -1318.1497 -1318.1497 -0.00085690909 -0.0044836412 -0.0089548632 0.010867777 -1318.1497 0 Loop time of 2.56216 on 1 procs for 648 steps with 116 atoms 46.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.05946805 -1318.14966943 -1318.14966943 Force two-norm initial, final = 12.8475 3.54841e-05 Force max component initial, final = 12.353 1.10343e-05 Final line search alpha, max atom move = 1 1.10343e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6739 | 1.6739 | 1.6739 | 0.0 | 65.33 Neigh | 0.57422 | 0.57422 | 0.57422 | 0.0 | 22.41 Comm | 0.05916 | 0.05916 | 0.05916 | 0.0 | 2.31 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.03 Other | | 0.2539 | | | 9.91 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: 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 = 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 : 1620574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620574 -1318.9787 -1318.9787 -4252.664 150.93688 -48.261968 -12860.667 -1318.9787 0 1620600 -1319.0721 -1319.0721 466.24131 1261.8174 331.09042 -194.18392 -1319.0721 0 1620700 -1319.0824 -1319.0824 39.156596 356.27166 -138.29618 -100.50569 -1319.0824 0 1620800 -1319.0829 -1319.0829 44.900179 39.934541 -2.9917141 97.757709 -1319.0829 0 1620900 -1319.0829 -1319.0829 0.16947193 4.3132776 -8.3037058 4.498844 -1319.0829 0 1621000 -1319.0829 -1319.0829 17.027619 2.4839149 51.75463 -3.1556885 -1319.0829 0 1621100 -1319.0829 -1319.0829 0.91722974 3.5882147 -0.84252939 0.00600395 -1319.0829 0 1621200 -1319.0829 -1319.0829 0.54334301 1.0051165 -0.083534072 0.70844656 -1319.0829 0 1621300 -1319.0829 -1319.0829 1.5334595 2.6684326 1.8362766 0.095669313 -1319.0829 0 1621400 -1319.0829 -1319.0829 0.0046158857 -0.017038196 0.010001614 0.020884239 -1319.0829 0 1621500 -1319.0829 -1319.0829 0.00036336874 0.00034055016 0.00037312883 0.00037642722 -1319.0829 0 1621600 -1319.0829 -1319.0829 2.2971456e-06 2.1792613e-06 -9.7844539e-07 5.6906209e-06 -1319.0829 0 1621700 -1319.0829 -1319.0829 1.2930147e-07 1.4682918e-07 1.1246272e-07 1.2861252e-07 -1319.0829 0 1621778 -1319.0829 -1319.0829 -2.6081144e-08 -1.2993421e-08 -5.5147227e-08 -1.0102783e-08 -1319.0829 0 Loop time of 4.04549 on 1 procs for 1204 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.97868897 -1319.08289427 -1319.08289427 Force two-norm initial, final = 13.5907 7.11929e-11 Force max component initial, final = 13.0502 5.59317e-11 Final line search alpha, max atom move = 1 5.59317e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0945 | 3.0945 | 3.0945 | 0.0 | 76.49 Neigh | 0.4936 | 0.4936 | 0.4936 | 0.0 | 12.20 Comm | 0.17922 | 0.17922 | 0.17922 | 0.0 | 4.43 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 0.04 Other | | 0.2764 | | | 6.83 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: 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 = 251 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 : 1621778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621778 -1319.9522 -1319.9522 -4392.1671 -231.69172 114.09674 -13058.906 -1319.9522 0 1621800 -1320.0483 -1320.0483 -669.54709 57.005408 -1938.8905 -126.75617 -1320.0483 0 1621900 -1320.062 -1320.062 13.79363 -10.852877 54.474058 -2.2402906 -1320.062 0 1622000 -1320.0624 -1320.0624 -37.862146 -99.740144 3.7520587 -17.598352 -1320.0624 0 1622100 -1320.0624 -1320.0624 -5.8525534 0.82607292 10.188306 -28.572039 -1320.0624 0 1622200 -1320.0624 -1320.0624 -4.3107082 -0.77698015 -5.403571 -6.7515735 -1320.0624 0 1622300 -1320.0624 -1320.0624 2.035746 1.0965291 3.871453 1.1392559 -1320.0624 0 1622400 -1320.0624 -1320.0624 0.21708129 0.37329155 0.066901482 0.21105083 -1320.0624 0 1622500 -1320.0624 -1320.0624 0.0046147887 0.0053269219 0.0041933611 0.004324083 -1320.0624 0 1622600 -1320.0624 -1320.0624 -0.00034411638 -0.00035607366 -0.00046079603 -0.00021547947 -1320.0624 0 1622658 -1320.0624 -1320.0624 -1.0923267e-07 -4.3199862e-06 3.3462087e-06 6.4607955e-07 -1320.0624 0 Loop time of 3.10937 on 1 procs for 880 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.95223999 -1320.06243321 -1320.06243321 Force two-norm initial, final = 13.8147 1.29336e-08 Force max component initial, final = 13.2439 4.37818e-09 Final line search alpha, max atom move = 1 4.37818e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1203 | 2.1203 | 2.1203 | 0.0 | 68.19 Neigh | 0.57383 | 0.57383 | 0.57383 | 0.0 | 18.45 Comm | 0.10692 | 0.10692 | 0.10692 | 0.0 | 3.44 Output | 0.02416 | 0.02416 | 0.02416 | 0.0 | 0.78 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.04 Other | | 0.2831 | | | 9.10 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: 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 = 242 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 : 1622658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622658 -1320.9145 -1320.9145 -4296.8129 -746.14016 329.6019 -12473.9 -1320.9145 0 1622700 -1321.0099 -1321.0099 -236.12123 -564.58905 213.31582 -357.09045 -1321.0099 0 1622800 -1321.0159 -1321.0159 -310.42452 -315.53794 -509.55278 -106.18285 -1321.0159 0 1622900 -1321.0161 -1321.0161 -2.4417076 -2.7953068 3.2168975 -7.7467136 -1321.0161 0 1623000 -1321.0161 -1321.0161 2.670018 3.1214846 -0.2438447 5.132414 -1321.0161 0 1623100 -1321.0161 -1321.0161 0.6087605 0.73977988 0.65487517 0.43162645 -1321.0161 0 1623200 -1321.0161 -1321.0161 0.0022131928 2.6772948e-05 -0.0033110521 0.0099238576 -1321.0161 0 1623300 -1321.0161 -1321.0161 4.783536e-06 -7.0290599e-06 6.2574369e-05 -4.1194701e-05 -1321.0161 0 1623400 -1321.0161 -1321.0161 1.0463875e-06 -7.870719e-07 1.8635924e-06 2.0626422e-06 -1321.0161 0 1623488 -1321.0161 -1321.0161 8.7471247e-09 2.853772e-09 1.5433456e-08 7.9541465e-09 -1321.0161 0 Loop time of 2.92064 on 1 procs for 830 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 = -1320.91451959 -1321.01606805 -1321.01606805 Force two-norm initial, final = 13.226 3.19917e-11 Force max component initial, final = 12.6434 1.56353e-11 Final line search alpha, max atom move = 1 1.56353e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0428 | 2.0428 | 2.0428 | 0.0 | 69.94 Neigh | 0.49242 | 0.49242 | 0.49242 | 0.0 | 16.86 Comm | 0.11704 | 0.11704 | 0.11704 | 0.0 | 4.01 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.017142 | 0.017142 | 0.017142 | 0.0 | 0.59 Other | | 0.2511 | | | 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: 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 = 240 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 : 1623488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623488 -1321.7634 -1321.7634 -3756.7838 -1322.0468 739.81782 -10688.123 -1321.7634 0 1623500 -1321.8223 -1321.8223 589.04392 173.42763 484.51377 1109.1904 -1321.8223 0 1623600 -1321.8369 -1321.8369 -22.214559 -313.80521 161.37264 85.788901 -1321.8369 0 1623700 -1321.8373 -1321.8373 12.38541 12.076016 11.874482 13.205732 -1321.8373 0 1623800 -1321.8373 -1321.8373 -7.5497864 -6.3846023 -3.0112766 -13.25348 -1321.8373 0 1623900 -1321.8373 -1321.8373 -2.1773822 -5.963769 -5.9661734 5.3977958 -1321.8373 0 1624000 -1321.8373 -1321.8373 2.3689777 0.45901834 4.5754773 2.0724375 -1321.8373 0 1624100 -1321.8373 -1321.8373 0.063536182 0.17602481 0.25404005 -0.23945631 -1321.8373 0 1624200 -1321.8373 -1321.8373 0.05225259 -0.016261983 0.11997586 0.053043891 -1321.8373 0 1624300 -1321.8373 -1321.8373 -6.4287269e-06 -2.6649594e-07 8.5182088e-06 -2.7537894e-05 -1321.8373 0 1624400 -1321.8373 -1321.8373 1.7566001e-07 1.5415327e-07 2.0779862e-07 1.6502814e-07 -1321.8373 0 1624404 -1321.8373 -1321.8373 -3.1840165e-08 4.3146127e-08 -3.1306988e-08 -1.0735963e-07 -1321.8373 0 Loop time of 3.25653 on 1 procs for 916 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.76338397 -1321.83727649 -1321.83727649 Force two-norm initial, final = 11.4171 2.53397e-10 Force max component initial, final = 10.8277 1.08772e-10 Final line search alpha, max atom move = 1 1.08772e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2952 | 2.2952 | 2.2952 | 0.0 | 70.48 Neigh | 0.50072 | 0.50072 | 0.50072 | 0.0 | 15.38 Comm | 0.13672 | 0.13672 | 0.13672 | 0.0 | 4.20 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0012171 | 0.0012171 | 0.0012171 | 0.0 | 0.04 Other | | 0.3224 | | | 9.90 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: 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 = 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 : 1624404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624404 -1322.3674 -1322.3674 -2618.9234 -1846.8056 1299.9461 -7309.9108 -1322.3674 0 1624500 -1322.4015 -1322.4015 -71.780305 -139.2007 -463.42606 387.28585 -1322.4015 0 1624600 -1322.402 -1322.402 2.2651496 6.5371534 -5.1221991 5.3804946 -1322.402 0 1624700 -1322.402 -1322.402 -51.206046 -8.930148 -92.361466 -52.326525 -1322.402 0 1624800 -1322.402 -1322.402 9.9817643 1.2359753 12.884597 15.824721 -1322.402 0 1624900 -1322.402 -1322.402 -0.06402607 -0.012962624 0.20711113 -0.38622672 -1322.402 0 1625000 -1322.402 -1322.402 -0.0086773423 -0.03372961 -0.038133697 0.045831281 -1322.402 0 1625099 -1322.402 -1322.402 0.0078612913 0.0067574295 -0.018463125 0.035289569 -1322.402 0 Loop time of 2.41821 on 1 procs for 695 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.36744128 -1322.40203759 -1322.40203759 Force two-norm initial, final = 8.07992 4.92273e-05 Force max component initial, final = 7.40215 3.57374e-05 Final line search alpha, max atom move = 1 3.57374e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7097 | 1.7097 | 1.7097 | 0.0 | 70.70 Neigh | 0.43201 | 0.43201 | 0.43201 | 0.0 | 17.86 Comm | 0.058664 | 0.058664 | 0.058664 | 0.0 | 2.43 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.04 Other | | 0.2169 | | | 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: 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 = 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 : 1625099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625099 -1322.6198 -1322.6198 -1125.6926 -2366.9844 1936.6524 -2946.7459 -1322.6198 0 1625100 -1322.6204 -1322.6204 827.0121 327.13785 1441.2355 712.66291 -1322.6204 0 1625200 -1322.6254 -1322.6254 125.88989 151.93174 133.33745 92.400501 -1322.6254 0 1625300 -1322.6255 -1322.6255 -1.3281876 -15.659123 5.1034491 6.5711108 -1322.6255 0 1625400 -1322.6255 -1322.6255 -6.7811726 1.0273211 -4.3236162 -17.047223 -1322.6255 0 1625500 -1322.6255 -1322.6255 -0.019938891 -0.033160313 -0.047269511 0.020613152 -1322.6255 0 1625600 -1322.6255 -1322.6255 0.010769319 0.011534312 0.0097357273 0.011037918 -1322.6255 0 1625700 -1322.6255 -1322.6255 -5.8276994e-06 -0.00050962893 0.002094261 -0.0016021152 -1322.6255 0 1625800 -1322.6255 -1322.6255 -2.3573526e-06 -1.8414126e-06 -1.5956733e-05 1.0726088e-05 -1322.6255 0 1625879 -1322.6255 -1322.6255 -7.3497676e-09 1.6248655e-08 1.5529018e-08 -5.3826976e-08 -1322.6255 0 Loop time of 2.93369 on 1 procs for 780 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.61984126 -1322.6254574 -1322.6254574 Force two-norm initial, final = 4.3971 4.15235e-10 Force max component initial, final = 2.98308 8.95984e-11 Final line search alpha, max atom move = 1 8.95984e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1774 | 2.1774 | 2.1774 | 0.0 | 74.22 Neigh | 0.30043 | 0.30043 | 0.30043 | 0.0 | 10.24 Comm | 0.098039 | 0.098039 | 0.098039 | 0.0 | 3.34 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.04 Other | | 0.3566 | | | 12.15 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: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 1625879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625879 -1322.5072 -1322.5072 473.82757 -2590.0024 2428.6328 1582.8523 -1322.5072 0 1625900 -1322.5091 -1322.5091 -68.693775 78.13533 -109.94396 -174.2727 -1322.5091 0 1626000 -1322.5093 -1322.5093 -6.4471847 -5.3782033 -8.8205959 -5.142755 -1322.5093 0 1626100 -1322.5093 -1322.5093 -1.3569705 -2.8117678 2.4374471 -3.6965907 -1322.5093 0 1626200 -1322.5093 -1322.5093 -1.1862905 -1.2627007 0.61947425 -2.9156451 -1322.5093 0 1626300 -1322.5093 -1322.5093 -0.18319537 0.35773051 -0.23937279 -0.66794383 -1322.5093 0 1626400 -1322.5093 -1322.5093 -0.0033323492 -0.012905001 0.0061661767 -0.0032582232 -1322.5093 0 1626500 -1322.5093 -1322.5093 -3.0173766e-05 -9.4145299e-05 4.2199786e-05 -3.8575785e-05 -1322.5093 0 1626600 -1322.5093 -1322.5093 5.2835834e-06 2.5000454e-06 7.9316027e-06 5.419102e-06 -1322.5093 0 1626700 -1322.5093 -1322.5093 1.1365411e-08 -3.0419197e-09 -6.3602278e-09 4.3498381e-08 -1322.5093 0 1626712 -1322.5093 -1322.5093 1.5086758e-08 1.4516155e-08 1.1871168e-08 1.8872951e-08 -1322.5093 0 Loop time of 2.92099 on 1 procs for 833 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.50717905 -1322.50934695 -1322.50934695 Force two-norm initial, final = 3.97101 4.57737e-11 Force max component initial, final = 2.62163 1.91029e-11 Final line search alpha, max atom move = 1 1.91029e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1937 | 2.1937 | 2.1937 | 0.0 | 75.10 Neigh | 0.27649 | 0.27649 | 0.27649 | 0.0 | 9.47 Comm | 0.10469 | 0.10469 | 0.10469 | 0.0 | 3.58 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.04 Other | | 0.3447 | | | 11.80 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: 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 = 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 : 1626712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626712 -1322.1205 -1322.1205 1827.1294 -2468.1596 2671.2497 5278.2981 -1322.1205 0 1626800 -1322.1371 -1322.1371 21.528722 -7.7389255 -7.0491172 79.374207 -1322.1371 0 1626900 -1322.1373 -1322.1373 -39.747147 -105.44841 -26.407918 12.614882 -1322.1373 0 1627000 -1322.1373 -1322.1373 2.5792658 2.796656 3.4660583 1.4750832 -1322.1373 0 1627100 -1322.1373 -1322.1373 1.7796062 -1.022742 5.3761734 0.98538734 -1322.1373 0 1627200 -1322.1373 -1322.1373 0.17427145 0.16418301 -0.24541658 0.60404792 -1322.1373 0 1627300 -1322.1373 -1322.1373 -0.29384817 -0.22165404 -1.1767265 0.51683599 -1322.1373 0 1627400 -1322.1373 -1322.1373 0.14174422 0.016868417 0.043751772 0.36461248 -1322.1373 0 1627500 -1322.1373 -1322.1373 0.23322491 0.31302979 0.14812739 0.23851755 -1322.1373 0 1627590 -1322.1373 -1322.1373 0.022557413 0.011458388 0.075873055 -0.019659205 -1322.1373 0 Loop time of 3.2414 on 1 procs for 878 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.12047392 -1322.13730927 -1322.13730927 Force two-norm initial, final = 6.70814 0.000106843 Force max component initial, final = 5.34304 7.68054e-05 Final line search alpha, max atom move = 1 7.68054e-05 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3769 | 2.3769 | 2.3769 | 0.0 | 73.33 Neigh | 0.43063 | 0.43063 | 0.43063 | 0.0 | 13.29 Comm | 0.07631 | 0.07631 | 0.07631 | 0.0 | 2.35 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.015863 | 0.015863 | 0.015863 | 0.0 | 0.49 Other | | 0.3415 | | | 10.53 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: 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 = 142 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 : 1627590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627590 -1322.5836 -1322.5836 -2209.4433 -429.13548 -94.010382 -6105.1841 -1322.5836 0 1627600 -1322.603 -1322.603 -801.60313 -632.72448 392.32638 -2164.4113 -1322.603 0 1627700 -1322.6073 -1322.6073 -292.62743 8.2488181 -658.84588 -227.28522 -1322.6073 0 1627800 -1322.6074 -1322.6074 2.5305009 2.4535845 2.6193568 2.5185613 -1322.6074 0 1627900 -1322.6074 -1322.6074 -6.2774959 -9.1886579 -3.5875246 -6.0563053 -1322.6074 0 1628000 -1322.6074 -1322.6074 1.3799706 4.3632501 0.82716519 -1.0505036 -1322.6074 0 1628100 -1322.6074 -1322.6074 -0.65934526 -0.50953227 -1.1876636 -0.28083991 -1322.6074 0 1628200 -1322.6074 -1322.6074 -0.098611026 -0.25930455 0.14679967 -0.18332819 -1322.6074 0 1628300 -1322.6074 -1322.6074 0.00098759955 -0.30743614 0.45029144 -0.1398925 -1322.6074 0 1628400 -1322.6074 -1322.6074 -0.0011397473 -0.0021832135 -0.00021747856 -0.0010185497 -1322.6074 0 1628500 -1322.6074 -1322.6074 -2.6319687e-06 -1.6106496e-06 -8.1770471e-07 -5.467552e-06 -1322.6074 0 1628546 -1322.6074 -1322.6074 1.7713928e-07 1.9882661e-07 8.3154806e-08 2.4943642e-07 -1322.6074 0 Loop time of 2.8732 on 1 procs for 956 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.5835871 -1322.60740451 -1322.60740451 Force two-norm initial, final = 6.48906 3.94775e-10 Force max component initial, final = 6.18117 2.52556e-10 Final line search alpha, max atom move = 1 2.52556e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1535 | 2.1535 | 2.1535 | 0.0 | 74.95 Neigh | 0.32342 | 0.32342 | 0.32342 | 0.0 | 11.26 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 3.88 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.05 Other | | 0.2833 | | | 9.86 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: 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 = 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 : 1628546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628546 -1322.1256 -1322.1256 2309.1276 -2531.6023 2932.5116 6526.4734 -1322.1256 0 1628600 -1322.1495 -1322.1495 -507.77833 -679.25774 -689.5544 -154.52284 -1322.1495 0 1628700 -1322.1505 -1322.1505 -1.5495028 -9.3458583 15.495224 -10.797874 -1322.1505 0 1628800 -1322.1505 -1322.1505 16.348841 5.6681029 10.168479 33.209942 -1322.1505 0 1628900 -1322.1505 -1322.1505 -2.6804544 -0.43992961 -8.9238004 1.3223669 -1322.1505 0 1629000 -1322.1505 -1322.1505 0.23648014 -0.57682006 0.39481624 0.89144426 -1322.1505 0 1629100 -1322.1505 -1322.1505 0.10367169 0.14897852 0.31905022 -0.15701366 -1322.1505 0 1629200 -1322.1505 -1322.1505 0.22685508 0.15438817 0.42951091 0.09666615 -1322.1505 0 1629300 -1322.1505 -1322.1505 -0.23365225 -0.21026277 -0.1576159 -0.33307809 -1322.1505 0 1629400 -1322.1505 -1322.1505 0.0011043118 0.0059102499 0.0072215334 -0.0098188478 -1322.1505 0 1629489 -1322.1505 -1322.1505 0.0067987312 0.0077996847 0.0072606897 0.0053358191 -1322.1505 0 Loop time of 3.48127 on 1 procs for 943 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.1256374 -1322.15053721 -1322.15053721 Force two-norm initial, final = 7.96081 1.48932e-05 Force max component initial, final = 6.60614 7.89834e-06 Final line search alpha, max atom move = 1 7.89834e-06 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5917 | 2.5917 | 2.5917 | 0.0 | 74.45 Neigh | 0.35557 | 0.35557 | 0.35557 | 0.0 | 10.21 Comm | 0.15435 | 0.15435 | 0.15435 | 0.0 | 4.43 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.017375 | 0.017375 | 0.017375 | 0.0 | 0.50 Other | | 0.3621 | | | 10.40 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: 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 = 187 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 : 1629489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629489 -1321.5964 -1321.5964 2765.525 -2167.2193 2748.8025 7714.9918 -1321.5964 0 1629500 -1321.6226 -1321.6226 79.69434 -596.10194 1026.1467 -190.96176 -1321.6226 0 1629600 -1321.6289 -1321.6289 9.2206154 33.656868 4.8831337 -10.878155 -1321.6289 0 1629700 -1321.629 -1321.629 1.0821201 3.6207539 -0.34090477 -0.033488971 -1321.629 0 1629800 -1321.629 -1321.629 6.4163973 4.6619459 10.314354 4.2728918 -1321.629 0 1629900 -1321.629 -1321.629 1.4309229 1.6654707 4.7028167 -2.0755188 -1321.629 0 1630000 -1321.629 -1321.629 0.40479307 0.094978556 0.9252359 0.19416476 -1321.629 0 1630100 -1321.629 -1321.629 0.042321869 0.93350651 0.01766463 -0.82420553 -1321.629 0 1630200 -1321.629 -1321.629 -0.050123804 -0.038306326 -0.036095521 -0.075969565 -1321.629 0 1630300 -1321.629 -1321.629 3.6857647e-06 5.3584132e-07 1.1184959e-05 -6.6350625e-07 -1321.629 0 1630361 -1321.629 -1321.629 -8.7082916e-07 -8.5509617e-07 -8.3439925e-07 -9.2299208e-07 -1321.629 0 Loop time of 3.15879 on 1 procs for 872 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 = -1321.59644045 -1321.62899662 -1321.62899662 Force two-norm initial, final = 8.90829 2.21965e-09 Force max component initial, final = 7.81096 9.34417e-10 Final line search alpha, max atom move = 1 9.34417e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.378 | 2.378 | 2.378 | 0.0 | 75.28 Neigh | 0.38036 | 0.38036 | 0.38036 | 0.0 | 12.04 Comm | 0.093563 | 0.093563 | 0.093563 | 0.0 | 2.96 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.04 Other | | 0.3055 | | | 9.67 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: 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 = 161 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 : 1630361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630361 -1321.0908 -1321.0908 2717.2861 -1804.7063 2369.2139 7587.3507 -1321.0908 0 1630400 -1321.1198 -1321.1198 8.4149494 24.569586 -82.271011 82.946273 -1321.1198 0 1630500 -1321.1217 -1321.1217 -26.078125 -59.480746 1.8324654 -20.586095 -1321.1217 0 1630600 -1321.1217 -1321.1217 -21.47152 -11.795517 -49.477046 -3.1419984 -1321.1217 0 1630700 -1321.1217 -1321.1217 3.5234243 2.3507449 2.7507464 5.4687816 -1321.1217 0 1630800 -1321.1217 -1321.1217 2.2970269 2.8046368 2.6742193 1.4122245 -1321.1217 0 1630900 -1321.1217 -1321.1217 0.54420132 0.69511048 -1.1286481 2.0661415 -1321.1217 0 1631000 -1321.1217 -1321.1217 -0.20486191 -0.74502956 0.4138537 -0.28340987 -1321.1217 0 1631100 -1321.1217 -1321.1217 0.041336536 -0.29655281 -0.066429408 0.48699183 -1321.1217 0 1631200 -1321.1217 -1321.1217 0.0026208045 0.0024287131 0.01060837 -0.005174669 -1321.1217 0 1631300 -1321.1217 -1321.1217 7.5744023e-05 2.4848859e-05 8.7695232e-05 0.00011468798 -1321.1217 0 1631400 -1321.1217 -1321.1217 1.9256918e-06 -6.183067e-06 6.9547164e-06 5.0054259e-06 -1321.1217 0 1631500 -1321.1217 -1321.1217 5.4520954e-08 -6.2957029e-08 1.0522992e-07 1.2128997e-07 -1321.1217 0 1631566 -1321.1217 -1321.1217 6.6935438e-08 1.3392128e-08 1.0184537e-07 8.5568816e-08 -1321.1217 0 Loop time of 4.31406 on 1 procs for 1205 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 = -1321.09081175 -1321.12172789 -1321.12172789 Force two-norm initial, final = 8.58064 1.42134e-10 Force max component initial, final = 7.68381 1.03161e-10 Final line search alpha, max atom move = 1 1.03161e-10 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1937 | 3.1937 | 3.1937 | 0.0 | 74.03 Neigh | 0.56443 | 0.56443 | 0.56443 | 0.0 | 13.08 Comm | 0.19094 | 0.19094 | 0.19094 | 0.0 | 4.43 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.04 Other | | 0.3631 | | | 8.42 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: 59853 ave 59853 max 59853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59853 Ave neighs/atom = 515.974 Neighbor list builds = 205 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 : 1631566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631566 -1320.6538 -1320.6538 2339.9147 -1468.5289 1909.2865 6578.9865 -1320.6538 0 1631600 -1320.6758 -1320.6758 64.094602 -55.954025 -14.529082 262.76691 -1320.6758 0 1631700 -1320.6774 -1320.6774 49.243341 55.322367 -46.6644 139.07206 -1320.6774 0 1631800 -1320.6774 -1320.6774 -12.028532 21.006025 -12.286538 -44.805081 -1320.6774 0 1631900 -1320.6774 -1320.6774 0.65282582 1.0241705 0.33587851 0.59842846 -1320.6774 0 1632000 -1320.6774 -1320.6774 0.44368414 0.91414065 1.1546018 -0.73769 -1320.6774 0 1632100 -1320.6774 -1320.6774 0.32102653 0.75353781 1.2278035 -1.0182618 -1320.6774 0 1632200 -1320.6774 -1320.6774 0.009589029 -0.012327112 -0.21712265 0.25821684 -1320.6774 0 1632300 -1320.6774 -1320.6774 -0.40900287 -0.40616161 -0.3292348 -0.4916122 -1320.6774 0 1632400 -1320.6774 -1320.6774 -0.167844 -0.25173104 -0.24568099 -0.0061199756 -1320.6774 0 1632459 -1320.6774 -1320.6774 0.021094335 0.080335618 -0.0016757962 -0.015376817 -1320.6774 0 Loop time of 2.4225 on 1 procs for 893 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.65381583 -1320.67742098 -1320.67742098 Force two-norm initial, final = 7.38496 8.74726e-05 Force max component initial, final = 6.66445 8.14056e-05 Final line search alpha, max atom move = 1 8.14056e-05 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6759 | 1.6759 | 1.6759 | 0.0 | 69.18 Neigh | 0.36068 | 0.36068 | 0.36068 | 0.0 | 14.89 Comm | 0.10245 | 0.10245 | 0.10245 | 0.0 | 4.23 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.05 Other | | 0.2821 | | | 11.64 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: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 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 : 1632459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632459 -1320.3091 -1320.3091 1933.1073 -1001.3082 1494.4754 5306.1546 -1320.3091 0 1632500 -1320.3235 -1320.3235 174.74449 -35.097684 552.9306 6.4005564 -1320.3235 0 1632600 -1320.3243 -1320.3243 -6.8578403 4.2544937 -12.594428 -12.233587 -1320.3243 0 1632700 -1320.3243 -1320.3243 5.8536141 0.14579909 12.502062 4.9129813 -1320.3243 0 1632800 -1320.3243 -1320.3243 -6.7660759 6.1539118 2.2460584 -28.698198 -1320.3243 0 1632900 -1320.3243 -1320.3243 0.28863065 0.94614933 -0.66367463 0.58341725 -1320.3243 0 1633000 -1320.3243 -1320.3243 0.9258831 2.4126436 0.82049111 -0.45548538 -1320.3243 0 1633100 -1320.3243 -1320.3243 0.052402426 0.15313812 0.074938124 -0.070868964 -1320.3243 0 1633200 -1320.3243 -1320.3243 0.0009902914 -0.0016473587 -0.0013687188 0.0059869517 -1320.3243 0 1633300 -1320.3243 -1320.3243 2.0307746e-06 3.7566867e-06 -1.5587928e-06 3.8944299e-06 -1320.3243 0 1633318 -1320.3243 -1320.3243 6.2931548e-07 1.0445466e-06 1.6300142e-06 -7.8661436e-07 -1320.3243 0 Loop time of 2.44484 on 1 procs for 859 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.30911641 -1320.32427692 -1320.32427692 Force two-norm initial, final = 5.90304 5.3152e-09 Force max component initial, final = 5.37638 1.65188e-09 Final line search alpha, max atom move = 1 1.65188e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8412 | 1.8412 | 1.8412 | 0.0 | 75.31 Neigh | 0.29758 | 0.29758 | 0.29758 | 0.0 | 12.17 Comm | 0.090202 | 0.090202 | 0.090202 | 0.0 | 3.69 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.04 Other | | 0.2145 | | | 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 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 : 1633318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633318 -1320.0692 -1320.0692 1288.4178 -764.43427 967.82453 3661.8632 -1320.0692 0 1633400 -1320.0764 -1320.0764 30.50377 100.09825 -44.010312 35.423376 -1320.0764 0 1633500 -1320.0766 -1320.0766 -6.4071083 0.075053426 6.725785 -26.022163 -1320.0766 0 1633600 -1320.0766 -1320.0766 -7.4482362 -13.757334 3.3585896 -11.945964 -1320.0766 0 1633700 -1320.0766 -1320.0766 -5.9746092 -8.2947335 -6.0566872 -3.572407 -1320.0766 0 1633793 -1320.0766 -1320.0766 -0.078301806 -0.0075474897 -0.049832715 -0.17752521 -1320.0766 0 Loop time of 1.8034 on 1 procs for 475 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.06916091 -1320.07656261 -1320.07656261 Force two-norm initial, final = 4.07396 0.000221905 Force max component initial, final = 3.71109 0.000179909 Final line search alpha, max atom move = 1 0.000179909 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2337 | 1.2337 | 1.2337 | 0.0 | 68.41 Neigh | 0.3045 | 0.3045 | 0.3045 | 0.0 | 16.88 Comm | 0.10531 | 0.10531 | 0.10531 | 0.0 | 5.84 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.04 Other | | 0.1591 | | | 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: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 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 : 1633793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633793 -1319.9391 -1319.9391 664.78302 -419.36095 462.56403 1951.146 -1319.9391 0 1633800 -1319.9406 -1319.9406 130.99696 116.51346 58.879529 217.59788 -1319.9406 0 1633900 -1319.9413 -1319.9413 -16.200618 5.3299763 -43.516232 -10.415599 -1319.9413 0 1634000 -1319.9413 -1319.9413 0.39079461 -0.67148244 0.03269537 1.8111709 -1319.9413 0 1634100 -1319.9413 -1319.9413 0.085172666 -0.1870456 0.26073832 0.18182528 -1319.9413 0 1634200 -1319.9413 -1319.9413 0.063472166 0.089064978 0.033878434 0.067473084 -1319.9413 0 1634300 -1319.9413 -1319.9413 0.15873694 0.20441526 0.17946222 0.092333337 -1319.9413 0 1634400 -1319.9413 -1319.9413 0.00044573087 0.0014642822 0.00090940314 -0.0010364928 -1319.9413 0 1634500 -1319.9413 -1319.9413 0.00064055195 0.00053954688 0.00055036636 0.0008317426 -1319.9413 0 1634559 -1319.9413 -1319.9413 5.8248683e-07 7.3984146e-07 4.9496184e-07 5.1265718e-07 -1319.9413 0 Loop time of 1.90988 on 1 procs for 766 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.93913539 -1319.94133005 -1319.94133005 Force two-norm initial, final = 2.1641 1.13882e-09 Force max component initial, final = 1.97765 7.49959e-10 Final line search alpha, max atom move = 1 7.49959e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4302 | 1.4302 | 1.4302 | 0.0 | 74.88 Neigh | 0.28088 | 0.28088 | 0.28088 | 0.0 | 14.71 Comm | 0.049349 | 0.049349 | 0.049349 | 0.0 | 2.58 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.05 Other | | 0.1484 | | | 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: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634559 -1319.9207 -1319.9207 111.37317 -61.587227 81.956222 313.7505 -1319.9207 0 1634600 -1319.9208 -1319.9208 -5.4498778 -6.312898 -3.3502231 -6.6865122 -1319.9208 0 1634700 -1319.9208 -1319.9208 -0.51524057 -3.6054381 -0.061090049 2.1208064 -1319.9208 0 1634800 -1319.9208 -1319.9208 0.37901042 0.36808514 0.35066313 0.41828299 -1319.9208 0 1634900 -1319.9208 -1319.9208 0.041055642 0.13263122 -0.0054212976 -0.0040429918 -1319.9208 0 1635000 -1319.9208 -1319.9208 0.014664012 0.022389095 0.02835568 -0.0067527377 -1319.9208 0 1635100 -1319.9208 -1319.9208 -0.0014367594 -0.00175308 -0.0013448804 -0.001212318 -1319.9208 0 1635178 -1319.9208 -1319.9208 2.6275138e-05 2.4554663e-06 5.0032775e-05 2.6337175e-05 -1319.9208 0 Loop time of 1.47916 on 1 procs for 619 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 = -1319.92069785 -1319.92075527 -1319.92075527 Force two-norm initial, final = 0.348605 5.7729e-08 Force max component initial, final = 0.318036 5.07167e-08 Final line search alpha, max atom move = 1 5.07167e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1775 | 1.1775 | 1.1775 | 0.0 | 79.61 Neigh | 0.062531 | 0.062531 | 0.062531 | 0.0 | 4.23 Comm | 0.071936 | 0.071936 | 0.071936 | 0.0 | 4.86 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.05 Other | | 0.1663 | | | 11.24 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: 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 = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635178 -1320.0143 -1320.0143 -451.85095 244.56609 -274.4946 -1325.6243 -1320.0143 0 1635200 -1320.0152 -1320.0152 -74.383642 108.53161 -131.06649 -200.61605 -1320.0152 0 1635300 -1320.0153 -1320.0153 -4.2731033 4.1685158 -12.378391 -4.6094349 -1320.0153 0 1635400 -1320.0153 -1320.0153 7.2348491 7.0406441 2.5499533 12.11395 -1320.0153 0 1635500 -1320.0153 -1320.0153 0.52341247 -0.5179164 0.071252139 2.0169017 -1320.0153 0 1635600 -1320.0153 -1320.0153 0.023811637 0.01948962 0.12091117 -0.068965881 -1320.0153 0 1635700 -1320.0153 -1320.0153 -0.0012327415 0.00070359657 0.0037519807 -0.0081538018 -1320.0153 0 1635800 -1320.0153 -1320.0153 0.00039471523 0.00039539682 0.00062274317 0.00016600569 -1320.0153 0 1635900 -1320.0153 -1320.0153 -2.9281521e-07 1.7332027e-06 -1.639884e-07 -2.4476599e-06 -1320.0153 0 1636000 -1320.0153 -1320.0153 5.7333305e-08 9.7959787e-08 4.5054877e-08 2.898525e-08 -1320.0153 0 1636033 -1320.0153 -1320.0153 -7.8021663e-09 -1.8662748e-08 -1.6221457e-09 -3.1216053e-09 -1320.0153 0 Loop time of 1.86002 on 1 procs for 855 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.01428882 -1320.01529894 -1320.01529894 Force two-norm initial, final = 1.45179 2.69958e-11 Force max component initial, final = 1.34375 1.89168e-11 Final line search alpha, max atom move = 1 1.89168e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4867 | 1.4867 | 1.4867 | 0.0 | 79.93 Neigh | 0.13625 | 0.13625 | 0.13625 | 0.0 | 7.33 Comm | 0.068516 | 0.068516 | 0.068516 | 0.0 | 3.68 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.05 Other | | 0.1673 | | | 8.99 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 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 : 1636033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636033 -1320.2191 -1320.2191 -1011.7497 644.90299 -766.61656 -2913.5355 -1320.2191 0 1636100 -1320.2239 -1320.2239 -356.30813 -357.69441 -478.24855 -232.98145 -1320.2239 0 1636200 -1320.224 -1320.224 0.84785662 -9.5925099 -4.3194582 16.455538 -1320.224 0 1636300 -1320.224 -1320.224 2.7217506 7.5924343 11.580198 -11.00738 -1320.224 0 1636400 -1320.224 -1320.224 -0.14583671 -0.18298247 -0.055823136 -0.19870451 -1320.224 0 1636500 -1320.224 -1320.224 -0.13362143 0.071778682 -0.31901628 -0.15362668 -1320.224 0 1636600 -1320.224 -1320.224 -0.048412517 0.0029852621 -0.086018232 -0.062204581 -1320.224 0 1636700 -1320.224 -1320.224 -0.057612752 -0.096994661 0.019228931 -0.095072525 -1320.224 0 1636800 -1320.224 -1320.224 -0.00011965773 5.8588913e-05 -0.00011627518 -0.00030128692 -1320.224 0 1636900 -1320.224 -1320.224 -9.3342559e-07 -1.0658636e-06 -3.3548571e-07 -1.3989275e-06 -1320.224 0 1636944 -1320.224 -1320.224 -1.0553704e-07 1.948532e-07 -1.0013162e-07 -4.1133271e-07 -1320.224 0 Loop time of 1.95838 on 1 procs for 911 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.21906743 -1320.22401508 -1320.22401508 Force two-norm initial, final = 3.24592 6.6494e-10 Force max component initial, final = 2.95322 4.16941e-10 Final line search alpha, max atom move = 1 4.16941e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5723 | 1.5723 | 1.5723 | 0.0 | 80.29 Neigh | 0.13917 | 0.13917 | 0.13917 | 0.0 | 7.11 Comm | 0.068821 | 0.068821 | 0.068821 | 0.0 | 3.51 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.05 Other | | 0.1768 | | | 9.03 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: 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 = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636944 -1320.5302 -1320.5302 -1548.4418 884.13465 -1162.8734 -4366.5867 -1320.5302 0 1637000 -1320.5412 -1320.5412 66.87163 61.92007 -339.7751 478.46992 -1320.5412 0 1637100 -1320.5415 -1320.5415 11.208224 0.46177738 10.215758 22.947136 -1320.5415 0 1637200 -1320.5415 -1320.5415 1.9083488 7.577137 3.3159229 -5.1680135 -1320.5415 0 1637300 -1320.5415 -1320.5415 -0.2559748 -0.39564208 1.8327911 -2.2050734 -1320.5415 0 1637400 -1320.5415 -1320.5415 0.11552354 0.25749653 0.039196537 0.049877556 -1320.5415 0 1637414 -1320.5415 -1320.5415 0.094860836 0.092120972 0.15202142 0.040440113 -1320.5415 0 Loop time of 1.58654 on 1 procs for 470 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 = -1320.53017527 -1320.54152595 -1320.54152595 Force two-norm initial, final = 4.85311 0.000270574 Force max component initial, final = 4.42554 0.00015405 Final line search alpha, max atom move = 1 0.00015405 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.163 | 1.163 | 1.163 | 0.0 | 73.31 Neigh | 0.24934 | 0.24934 | 0.24934 | 0.0 | 15.72 Comm | 0.071249 | 0.071249 | 0.071249 | 0.0 | 4.49 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.04 Other | | 0.1023 | | | 6.45 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: 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 = 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 : 1637414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637414 -1320.937 -1320.937 -1991.2377 1199.9494 -1563.6371 -5610.0255 -1320.937 0 1637500 -1320.9559 -1320.9559 -94.657162 -52.398739 -91.36732 -140.20543 -1320.9559 0 1637600 -1320.9561 -1320.9561 -22.888116 -11.170625 -7.2969362 -50.196786 -1320.9561 0 1637700 -1320.9561 -1320.9561 -3.6994557 11.771459 -12.998729 -9.8710974 -1320.9561 0 1637800 -1320.9561 -1320.9561 -3.7811418 -7.4727953 1.0250178 -4.8956478 -1320.9561 0 1637900 -1320.9561 -1320.9561 0.099260318 -0.22858341 0.33601881 0.19034555 -1320.9561 0 1638000 -1320.9561 -1320.9561 0.22542808 0.18092814 0.34588226 0.14947384 -1320.9561 0 1638100 -1320.9561 -1320.9561 0.13965669 0.16946412 0.091391498 0.15811445 -1320.9561 0 1638200 -1320.9561 -1320.9561 -0.033084161 -0.019780691 -0.019316636 -0.060155156 -1320.9561 0 1638300 -1320.9561 -1320.9561 0.00093601317 -0.00031474539 -0.00066738589 0.0037901708 -1320.9561 0 1638400 -1320.9561 -1320.9561 -1.379318e-05 0.00011560257 0.00019860693 -0.00035558904 -1320.9561 0 1638500 -1320.9561 -1320.9561 -2.3568825e-05 -2.2471023e-05 -2.3775364e-05 -2.4460088e-05 -1320.9561 0 1638571 -1320.9561 -1320.9561 1.3656839e-07 9.7786843e-08 1.2858573e-07 1.8333258e-07 -1320.9561 0 Loop time of 2.95477 on 1 procs for 1157 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.93695477 -1320.95612257 -1320.95612257 Force two-norm initial, final = 6.26651 2.62534e-10 Force max component initial, final = 5.68477 1.85781e-10 Final line search alpha, max atom move = 1 1.85781e-10 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2692 | 2.2692 | 2.2692 | 0.0 | 76.80 Neigh | 0.31232 | 0.31232 | 0.31232 | 0.0 | 10.57 Comm | 0.090903 | 0.090903 | 0.090903 | 0.0 | 3.08 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.05 Other | | 0.2807 | | | 9.50 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: 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 = 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 : 1638571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638571 -1321.4203 -1321.4203 -2329.4568 1496.3153 -1957.5717 -6527.1141 -1321.4203 0 1638600 -1321.4445 -1321.4445 -498.42805 390.20367 -1293.7688 -591.71898 -1321.4445 0 1638700 -1321.4467 -1321.4467 -3.9336882 -59.325995 37.9849 9.5400307 -1321.4467 0 1638800 -1321.4468 -1321.4468 -9.459144 -8.0311333 -12.331672 -8.0146269 -1321.4468 0 1638900 -1321.4468 -1321.4468 0.58463683 0.33967392 0.73554216 0.67869441 -1321.4468 0 1639000 -1321.4468 -1321.4468 0.72476724 0.19735444 1.429755 0.54719228 -1321.4468 0 1639083 -1321.4468 -1321.4468 -0.037050836 0.047170691 -0.1116307 -0.046692498 -1321.4468 0 Loop time of 1.46768 on 1 procs for 512 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.42030633 -1321.44677754 -1321.44677754 Force two-norm initial, final = 7.34997 0.000204145 Force max component initial, final = 6.61255 0.000113069 Final line search alpha, max atom move = 1 0.000113069 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97437 | 0.97437 | 0.97437 | 0.0 | 66.39 Neigh | 0.24051 | 0.24051 | 0.24051 | 0.0 | 16.39 Comm | 0.078823 | 0.078823 | 0.078823 | 0.0 | 5.37 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.05 Other | | 0.1732 | | | 11.80 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: 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 = 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 : 1639083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639083 -1321.9433 -1321.9433 -2497.4333 1828.9782 -2310.8191 -7010.4589 -1321.9433 0 1639100 -1321.9692 -1321.9692 -31.974787 477.1487 -267.37916 -305.6939 -1321.9692 0 1639200 -1321.9737 -1321.9737 -14.027012 -29.235019 -11.467851 -1.3781669 -1321.9737 0 1639300 -1321.9738 -1321.9738 -3.2977941 -14.49451 -7.7847792 12.385907 -1321.9738 0 1639400 -1321.9738 -1321.9738 -2.2513773 6.9255707 -11.381449 -2.2982537 -1321.9738 0 1639500 -1321.9738 -1321.9738 -0.38726541 0.92332979 -3.7442901 1.6591641 -1321.9738 0 1639600 -1321.9738 -1321.9738 0.15284336 -0.017383193 0.25462738 0.2212859 -1321.9738 0 1639700 -1321.9738 -1321.9738 0.077744905 0.409629 -0.065067778 -0.1113265 -1321.9738 0 1639800 -1321.9738 -1321.9738 -0.069161541 -0.022596796 0.057181156 -0.24206898 -1321.9738 0 1639900 -1321.9738 -1321.9738 0.0018031614 0.0024410172 0.0056040687 -0.0026356018 -1321.9738 0 1640000 -1321.9738 -1321.9738 1.7727144e-06 -7.083456e-06 -1.2659683e-05 2.5061282e-05 -1321.9738 0 1640087 -1321.9738 -1321.9738 -1.1667234e-06 1.2695961e-06 -1.6850048e-06 -3.0847616e-06 -1321.9738 0 Loop time of 2.25756 on 1 procs for 1004 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.94329611 -1321.97376833 -1321.97376833 Force two-norm initial, final = 7.99724 3.80457e-09 Force max component initial, final = 7.10036 3.1245e-09 Final line search alpha, max atom move = 1 3.1245e-09 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6832 | 1.6832 | 1.6832 | 0.0 | 74.56 Neigh | 0.28943 | 0.28943 | 0.28943 | 0.0 | 12.82 Comm | 0.084219 | 0.084219 | 0.084219 | 0.0 | 3.73 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 0.06 Other | | 0.1991 | | | 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: 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 = 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 : 1640087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640087 -1322.4423 -1322.4423 -2332.047 2165.6494 -2599.6845 -6562.1059 -1322.4423 0 1640100 -1322.4644 -1322.4644 203.62198 -821.22185 903.15987 528.92793 -1322.4644 0 1640200 -1322.4693 -1322.4693 18.957697 18.591183 14.40555 23.876356 -1322.4693 0 1640300 -1322.4694 -1322.4694 7.3805598 26.632313 -46.504839 42.014205 -1322.4694 0 1640400 -1322.4694 -1322.4694 -2.2351296 3.9597424 5.2725865 -15.937718 -1322.4694 0 1640500 -1322.4694 -1322.4694 0.95706296 0.54692465 8.5305836 -6.2063194 -1322.4694 0 1640600 -1322.4694 -1322.4694 0.038642867 -0.034797783 0.083432775 0.067293608 -1322.4694 0 1640700 -1322.4694 -1322.4694 0.037242024 0.054037259 0.051584805 0.0061040073 -1322.4694 0 1640751 -1322.4694 -1322.4694 -0.010706421 -0.031401113 -0.020249986 0.019531837 -1322.4694 0 Loop time of 1.49732 on 1 procs for 664 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.4422572 -1322.46938222 -1322.46938222 Force two-norm initial, final = 7.74628 4.35955e-05 Force max component initial, final = 6.64443 3.17809e-05 Final line search alpha, max atom move = 1 3.17809e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0247 | 1.0247 | 1.0247 | 0.0 | 68.44 Neigh | 0.25173 | 0.25173 | 0.25173 | 0.0 | 16.81 Comm | 0.054594 | 0.054594 | 0.054594 | 0.0 | 3.65 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.06 Other | | 0.1652 | | | 11.03 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: 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 = 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 : 1640751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640751 -1322.8194 -1322.8194 -1685.2358 2497.78 -2747.4445 -4806.043 -1322.8194 0 1640800 -1322.8341 -1322.8341 -60.824518 -218.87983 -72.952715 109.35899 -1322.8341 0 1640900 -1322.8346 -1322.8346 -36.601047 7.8972839 -35.347812 -82.352612 -1322.8346 0 1641000 -1322.8347 -1322.8347 0.9772721 0.31549675 2.0748802 0.54143936 -1322.8347 0 1641100 -1322.8347 -1322.8347 -0.50502358 1.9433173 -0.030030098 -3.4283579 -1322.8347 0 1641200 -1322.8347 -1322.8347 -1.4382316 -2.2674765 -0.38715549 -1.6600628 -1322.8347 0 1641300 -1322.8347 -1322.8347 -0.23460951 -0.059715784 -0.47084571 -0.17326703 -1322.8347 0 1641400 -1322.8347 -1322.8347 -0.16161578 0.26854987 -0.87189042 0.11849323 -1322.8347 0 1641500 -1322.8347 -1322.8347 0.070226365 -0.094847211 0.049736594 0.25578971 -1322.8347 0 1641600 -1322.8347 -1322.8347 0.0023164182 0.010309708 0.01440704 -0.017767493 -1322.8347 0 1641700 -1322.8347 -1322.8347 5.1937157e-06 -0.0081679883 0.00075850106 0.0074250684 -1322.8347 0 1641800 -1322.8347 -1322.8347 -0.0089990996 -0.0085225491 -0.0081375139 -0.010337236 -1322.8347 0 1641900 -1322.8347 -1322.8347 -7.1434406e-08 -5.1155804e-07 2.3660202e-07 6.0652803e-08 -1322.8347 0 1642000 -1322.8347 -1322.8347 6.7930985e-07 -9.9487903e-09 1.437557e-06 6.1032135e-07 -1322.8347 0 1642022 -1322.8347 -1322.8347 6.5484377e-09 -5.7254166e-09 2.4906694e-09 2.288006e-08 -1322.8347 0 Loop time of 2.35756 on 1 procs for 1271 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.81941886 -1322.83465639 -1322.83465639 Force two-norm initial, final = 6.33319 4.00193e-11 Force max component initial, final = 4.86511 2.31626e-11 Final line search alpha, max atom move = 1 2.31626e-11 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8744 | 1.8744 | 1.8744 | 0.0 | 79.51 Neigh | 0.17496 | 0.17496 | 0.17496 | 0.0 | 7.42 Comm | 0.086761 | 0.086761 | 0.086761 | 0.0 | 3.68 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.01 Modify | 0.0016265 | 0.0016265 | 0.0016265 | 0.0 | 0.07 Other | | 0.2195 | | | 9.31 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: 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 = 156 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 : 1642022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642022 -1322.9502 -1322.9502 -489.67335 2740.1727 -2674.3637 -1534.8291 -1322.9502 0 1642100 -1322.9524 -1322.9524 13.138323 33.317286 -34.96951 41.067195 -1322.9524 0 1642200 -1322.9524 -1322.9524 -6.2491355 -6.5466698 -7.1517132 -5.0490236 -1322.9524 0 1642300 -1322.9524 -1322.9524 -1.0705793 -2.0413911 0.58320729 -1.753554 -1322.9524 0 1642400 -1322.9524 -1322.9524 0.053876548 0.067862419 0.047490318 0.046276906 -1322.9524 0 1642500 -1322.9524 -1322.9524 -0.0044183195 -0.0099298029 -0.0061463455 0.0028211899 -1322.9524 0 1642586 -1322.9524 -1322.9524 0.014868 0.027706493 0.0087216277 0.0081758794 -1322.9524 0 Loop time of 1.26067 on 1 procs for 564 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.95022475 -1322.95242807 -1322.95242807 Force two-norm initial, final = 4.20724 3.14856e-05 Force max component initial, final = 2.77335 2.80344e-05 Final line search alpha, max atom move = 1 2.80344e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89405 | 0.89405 | 0.89405 | 0.0 | 70.92 Neigh | 0.17202 | 0.17202 | 0.17202 | 0.0 | 13.65 Comm | 0.048234 | 0.048234 | 0.048234 | 0.0 | 3.83 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.06 Other | | 0.1455 | | | 11.54 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: 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 = 92 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 : 1642586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642586 -1322.7261 -1322.7261 1164.3954 2807.3817 -2372.4587 3058.2631 -1322.7261 0 1642600 -1322.7308 -1322.7308 289.34064 1029.2565 -183.56575 22.331166 -1322.7308 0 1642700 -1322.7317 -1322.7317 -9.197599 18.128555 -6.9000671 -38.821285 -1322.7317 0 1642800 -1322.7318 -1322.7318 -19.250095 -30.400119 -6.9058161 -20.444349 -1322.7318 0 1642900 -1322.7318 -1322.7318 -1.4840387 -0.068296083 -0.11707921 -4.2667409 -1322.7318 0 1643000 -1322.7318 -1322.7318 0.059485532 0.19384634 0.12519389 -0.14058363 -1322.7318 0 1643100 -1322.7318 -1322.7318 0.0038228321 0.027883187 0.016329712 -0.032744403 -1322.7318 0 1643170 -1322.7318 -1322.7318 0.043751303 0.097311117 -0.046477377 0.080420168 -1322.7318 0 Loop time of 1.49459 on 1 procs for 584 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.72609053 -1322.73178089 -1322.73178089 Force two-norm initial, final = 4.93039 0.000139549 Force max component initial, final = 3.09514 9.848e-05 Final line search alpha, max atom move = 1 9.848e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.139 | 1.139 | 1.139 | 0.0 | 76.21 Neigh | 0.17668 | 0.17668 | 0.17668 | 0.0 | 11.82 Comm | 0.072872 | 0.072872 | 0.072872 | 0.0 | 4.88 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.05 Other | | 0.1051 | | | 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: 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 = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643170 -1322.1236 -1322.1236 2960.6977 2559.6294 -1852.4791 8174.9427 -1322.1236 0 1643200 -1322.1579 -1322.1579 838.01213 1668.3897 895.23914 -49.592458 -1322.1579 0 1643300 -1322.1612 -1322.1612 -18.24968 -11.337965 -46.492025 3.0809506 -1322.1612 0 1643400 -1322.1612 -1322.1612 -8.5140448 -8.7196093 -3.4589695 -13.363555 -1322.1612 0 1643500 -1322.1612 -1322.1612 2.3741906 21.532391 3.0735796 -17.483399 -1322.1612 0 1643600 -1322.1612 -1322.1612 -0.99104126 1.2158515 -4.9450276 0.75605233 -1322.1612 0 1643700 -1322.1612 -1322.1612 0.027072865 0.034552795 0.019118434 0.027547366 -1322.1612 0 1643800 -1322.1612 -1322.1612 -5.1296346e-05 -0.0016532095 0.0030206533 -0.0015213329 -1322.1612 0 1643900 -1322.1612 -1322.1612 -4.6139509e-05 -4.8447769e-05 -3.6188726e-05 -5.3782034e-05 -1322.1612 0 1643978 -1322.1612 -1322.1612 2.7466795e-07 -2.0176854e-08 -7.163188e-08 9.1581259e-07 -1322.1612 0 Loop time of 2.34149 on 1 procs for 808 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.12363879 -1322.1612411 -1322.1612411 Force two-norm initial, final = 9.24323 9.3263e-10 Force max component initial, final = 8.27444 9.26889e-10 Final line search alpha, max atom move = 1 9.26889e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6515 | 1.6515 | 1.6515 | 0.0 | 70.53 Neigh | 0.39414 | 0.39414 | 0.39414 | 0.0 | 16.83 Comm | 0.081747 | 0.081747 | 0.081747 | 0.0 | 3.49 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.05 Other | | 0.2128 | | | 9.09 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 = 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 : 1643978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643978 -1321.2342 -1321.2342 4521.1337 2050.6126 -1238.0093 12750.798 -1321.2342 0 1644000 -1321.3112 -1321.3112 -967.2319 1284.9116 -2709.2642 -1477.3431 -1321.3112 0 1644100 -1321.3198 -1321.3198 -9.2626395 -101.09744 194.16168 -120.85215 -1321.3198 0 1644200 -1321.32 -1321.32 0.92818674 -3.1662514 3.8533924 2.0974192 -1321.32 0 1644300 -1321.32 -1321.32 12.213935 19.56966 12.694941 4.3772044 -1321.32 0 1644400 -1321.32 -1321.32 0.65628515 -0.070266888 0.94258711 1.0965352 -1321.32 0 1644500 -1321.32 -1321.32 -0.032960796 -0.0080339335 -0.0011343613 -0.089714095 -1321.32 0 1644566 -1321.32 -1321.32 -0.03695976 -0.077859868 -0.044415076 0.011395665 -1321.32 0 Loop time of 2.19504 on 1 procs for 588 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.23420572 -1321.31996065 -1321.31996065 Force two-norm initial, final = 13.7352 0.000107356 Force max component initial, final = 12.9096 7.88672e-05 Final line search alpha, max atom move = 1 7.88672e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5022 | 1.5022 | 1.5022 | 0.0 | 68.43 Neigh | 0.37156 | 0.37156 | 0.37156 | 0.0 | 16.93 Comm | 0.065111 | 0.065111 | 0.065111 | 0.0 | 2.97 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.0042651 | 0.0042651 | 0.0042651 | 0.0 | 0.19 Other | | 0.2518 | | | 11.47 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: 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 = 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 : 1644566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644566 -1320.2084 -1320.2084 5484.2832 1345.5336 -708.00993 15815.326 -1320.2084 0 1644600 -1320.3235 -1320.3235 168.97446 24.931606 163.74401 318.24776 -1320.3235 0 1644700 -1320.3325 -1320.3325 -32.971788 -21.531246 -43.043678 -34.340439 -1320.3325 0 1644800 -1320.3327 -1320.3327 -25.024267 -39.039357 -38.173838 2.1403953 -1320.3327 0 1644900 -1320.3327 -1320.3327 1.4829643 -0.35950528 -1.0789286 5.8873267 -1320.3327 0 1645000 -1320.3327 -1320.3327 0.83318845 0.37165002 0.88713263 1.2407827 -1320.3327 0 1645100 -1320.3327 -1320.3327 0.11878232 0.15320071 0.28102119 -0.077874941 -1320.3327 0 1645200 -1320.3327 -1320.3327 -0.32630498 -0.32267035 -0.4816001 -0.1746445 -1320.3327 0 1645300 -1320.3327 -1320.3327 -0.031462944 -0.068921487 0.0100711 -0.035538445 -1320.3327 0 1645400 -1320.3327 -1320.3327 -1.444145e-05 -1.982277e-05 -1.2142609e-05 -1.135897e-05 -1320.3327 0 1645481 -1320.3327 -1320.3327 -2.3341697e-09 2.447605e-07 6.6513966e-07 -9.1690267e-07 -1320.3327 0 Loop time of 2.56674 on 1 procs for 915 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.20844507 -1320.33267513 -1320.33267513 Force two-norm initial, final = 16.8183 1.73913e-09 Force max component initial, final = 16.0193 9.28636e-10 Final line search alpha, max atom move = 1 9.28636e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8128 | 1.8128 | 1.8128 | 0.0 | 70.63 Neigh | 0.46816 | 0.46816 | 0.46816 | 0.0 | 18.24 Comm | 0.093506 | 0.093506 | 0.093506 | 0.0 | 3.64 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.04 Other | | 0.1909 | | | 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: 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 = 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 : 1645481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645481 -1319.1721 -1319.1721 5715.4258 583.67752 -324.75012 16887.35 -1319.1721 0 1645500 -1319.2967 -1319.2967 -168.84858 -25.830355 -2478.9036 1998.1882 -1319.2967 0 1645600 -1319.3101 -1319.3101 -65.690118 -248.55445 182.98879 -131.50469 -1319.3101 0 1645700 -1319.3104 -1319.3104 -13.883799 9.8011471 -17.367627 -34.084917 -1319.3104 0 1645800 -1319.3104 -1319.3104 0.35758138 3.1922298 -3.398114 1.2786283 -1319.3104 0 1645900 -1319.3104 -1319.3104 -0.54147773 -1.6737181 -0.59221492 0.64149978 -1319.3104 0 1646000 -1319.3104 -1319.3104 -0.27710914 -0.36007781 -0.23729512 -0.2339545 -1319.3104 0 1646100 -1319.3104 -1319.3104 -0.084554337 -0.1036224 0.05620547 -0.20624608 -1319.3104 0 1646200 -1319.3104 -1319.3104 -0.015083175 -0.0077464555 -0.053115445 0.015612376 -1319.3104 0 1646300 -1319.3104 -1319.3104 0.00010851349 3.4494578e-06 9.7782994e-05 0.00022430801 -1319.3104 0 1646400 -1319.3104 -1319.3104 6.6409244e-08 1.1210688e-06 6.166617e-07 -1.5385028e-06 -1319.3104 0 1646423 -1319.3104 -1319.3104 2.8233727e-08 -7.3824733e-08 1.1749216e-08 1.467767e-07 -1319.3104 0 Loop time of 1.90488 on 1 procs for 942 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.17210219 -1319.31040171 -1319.31040171 Force two-norm initial, final = 17.8911 2.40645e-10 Force max component initial, final = 17.1143 1.48738e-10 Final line search alpha, max atom move = 1 1.48738e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.403 | 1.403 | 1.403 | 0.0 | 73.65 Neigh | 0.25695 | 0.25695 | 0.25695 | 0.0 | 13.49 Comm | 0.076155 | 0.076155 | 0.076155 | 0.0 | 4.00 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.06 Other | | 0.1674 | | | 8.79 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: 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 = 239 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 : 1646423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646423 -1318.2002 -1318.2002 5514.6394 1.1116354 -96.365918 16639.173 -1318.2002 0 1646500 -1318.3297 -1318.3297 -25.996352 78.170427 -208.5738 52.414321 -1318.3297 0 1646600 -1318.3319 -1318.3319 -58.038369 -78.903808 -8.5005104 -86.71079 -1318.3319 0 1646700 -1318.332 -1318.332 7.524372 6.1757355 5.8301707 10.56721 -1318.332 0 1646800 -1318.332 -1318.332 0.30612535 6.875877 -5.0760047 -0.88149623 -1318.332 0 1646900 -1318.332 -1318.332 0.77436297 0.56684269 0.63269559 1.1235506 -1318.332 0 1647000 -1318.332 -1318.332 0.36657815 -0.0027180916 0.30845654 0.793996 -1318.332 0 1647100 -1318.332 -1318.332 -0.094126482 -0.047606182 0.10507986 -0.33985313 -1318.332 0 1647200 -1318.332 -1318.332 -0.015693386 -0.028434269 6.2677837e-05 -0.018708567 -1318.332 0 1647249 -1318.332 -1318.332 0.0016222097 0.0034192017 -0.0052492763 0.0066967038 -1318.332 0 Loop time of 1.96287 on 1 procs for 826 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.20015288 -1318.33196752 -1318.33196752 Force two-norm initial, final = 17.6046 2.09714e-05 Force max component initial, final = 16.8727 6.79029e-06 Final line search alpha, max atom move = 1 6.79029e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5099 | 1.5099 | 1.5099 | 0.0 | 76.92 Neigh | 0.24683 | 0.24683 | 0.24683 | 0.0 | 12.58 Comm | 0.057571 | 0.057571 | 0.057571 | 0.0 | 2.93 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.05 Other | | 0.1474 | | | 7.51 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: 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 = 213 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 : 1647249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647249 -1317.3265 -1317.3265 5077.6854 -330.47694 6.8127251 15556.72 -1317.3265 0 1647300 -1317.4369 -1317.4369 198.10864 79.01699 342.34196 172.96697 -1317.4369 0 1647400 -1317.4402 -1317.4402 -133.58831 -40.765454 -137.09016 -222.90932 -1317.4402 0 1647500 -1317.4403 -1317.4403 -27.559922 -101.08546 -18.001413 36.407106 -1317.4403 0 1647600 -1317.4403 -1317.4403 0.28968477 -0.2967553 0.7597868 0.4060228 -1317.4403 0 1647700 -1317.4403 -1317.4403 0.39686617 0.077825676 0.6727544 0.44001842 -1317.4403 0 1647800 -1317.4403 -1317.4403 -0.019999032 0.031011168 -0.061842324 -0.029165941 -1317.4403 0 1647900 -1317.4403 -1317.4403 -0.007223201 -0.014072356 -0.011001443 0.0034041959 -1317.4403 0 1648000 -1317.4403 -1317.4403 1.1507086e-05 4.1975239e-06 -0.00025525725 0.00028558098 -1317.4403 0 1648054 -1317.4403 -1317.4403 -5.5174435e-07 -4.5881772e-06 -1.6191501e-06 4.5520943e-06 -1317.4403 0 Loop time of 3.1407 on 1 procs for 805 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.32645059 -1317.44027154 -1317.44027154 Force two-norm initial, final = 16.4487 6.88808e-09 Force max component initial, final = 15.7843 4.65835e-09 Final line search alpha, max atom move = 1 4.65835e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1821 | 2.1821 | 2.1821 | 0.0 | 69.48 Neigh | 0.469 | 0.469 | 0.469 | 0.0 | 14.93 Comm | 0.12171 | 0.12171 | 0.12171 | 0.0 | 3.88 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.03 Other | | 0.3666 | | | 11.67 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: 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 = 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 : 1648054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648054 -1316.5638 -1316.5638 4545.8925 -506.4623 81.733024 14062.407 -1316.5638 0 1648100 -1316.6515 -1316.6515 -120.80297 41.341113 -90.980417 -312.76959 -1316.6515 0 1648200 -1316.6557 -1316.6557 6.6290425 24.421637 53.471619 -58.006128 -1316.6557 0 1648300 -1316.6557 -1316.6557 0.46362559 2.6240615 2.8187044 -4.0518892 -1316.6557 0 1648400 -1316.6558 -1316.6558 3.8226148 7.9558021 -3.7208306 7.2328729 -1316.6558 0 1648500 -1316.6558 -1316.6558 2.3422944 1.314805 7.3010303 -1.5889522 -1316.6558 0 1648600 -1316.6558 -1316.6558 0.43694381 -0.25367989 -0.076451703 1.640963 -1316.6558 0 1648700 -1316.6558 -1316.6558 -0.03167857 0.0023165901 -0.06679343 -0.030558869 -1316.6558 0 1648800 -1316.6558 -1316.6558 -1.1847448e-05 1.5631184e-05 1.0897134e-05 -6.2070662e-05 -1316.6558 0 1648900 -1316.6558 -1316.6558 -1.4722627e-07 -4.0752089e-07 -1.6367429e-07 1.2951637e-07 -1316.6558 0 1648952 -1316.6558 -1316.6558 -1.0929133e-07 -8.9174438e-08 -1.2396662e-07 -1.1473293e-07 -1316.6558 0 Loop time of 2.35172 on 1 procs for 898 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.56381187 -1316.65575425 -1316.65575425 Force two-norm initial, final = 14.8572 2.49283e-10 Force max component initial, final = 14.2761 1.2591e-10 Final line search alpha, max atom move = 1 1.2591e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6613 | 1.6613 | 1.6613 | 0.0 | 70.64 Neigh | 0.45218 | 0.45218 | 0.45218 | 0.0 | 19.23 Comm | 0.070795 | 0.070795 | 0.070795 | 0.0 | 3.01 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.05 Other | | 0.1661 | | | 7.06 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: 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 = 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 : 1648952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648952 -1315.9158 -1315.9158 3854.1904 -667.26896 135.06021 12094.78 -1315.9158 0 1649000 -1315.9821 -1315.9821 342.12651 86.046967 676.85105 263.48152 -1315.9821 0 1649100 -1315.9848 -1315.9848 -7.5971803 -12.797828 -8.3741898 -1.6195225 -1315.9848 0 1649200 -1315.9849 -1315.9849 -7.0744694 -34.136238 -4.6847905 17.59762 -1315.9849 0 1649300 -1315.9849 -1315.9849 -1.3062459 -0.80931526 -10.886612 7.7771891 -1315.9849 0 1649400 -1315.9849 -1315.9849 -0.7919124 -0.33812941 -4.1134008 2.075793 -1315.9849 0 1649500 -1315.9849 -1315.9849 1.4642806 1.7968272 0.95512677 1.6408878 -1315.9849 0 1649600 -1315.9849 -1315.9849 0.021178275 0.87218759 -0.42905094 -0.37960182 -1315.9849 0 1649700 -1315.9849 -1315.9849 -0.52393789 -0.68973202 -0.31279229 -0.56928935 -1315.9849 0 1649800 -1315.9849 -1315.9849 0.026593293 0.038619845 0.016573899 0.024586136 -1315.9849 0 1649822 -1315.9849 -1315.9849 0.00054123853 0.00049586847 0.00026028516 0.00086756197 -1315.9849 0 Loop time of 2.90706 on 1 procs for 870 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.91584624 -1315.98486992 -1315.98486992 Force two-norm initial, final = 12.7901 2.6428e-06 Force max component initial, final = 12.2851 8.81204e-07 Final line search alpha, max atom move = 1 8.81204e-07 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2216 | 2.2216 | 2.2216 | 0.0 | 76.42 Neigh | 0.31886 | 0.31886 | 0.31886 | 0.0 | 10.97 Comm | 0.096987 | 0.096987 | 0.096987 | 0.0 | 3.34 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.04 Other | | 0.2682 | | | 9.23 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: 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 = 180 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 : 1649822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649822 -1315.3765 -1315.3765 3196.7437 -713.13739 146.43748 10156.931 -1315.3765 0 1649900 -1315.425 -1315.425 217.46196 -79.96315 6.0989599 726.25006 -1315.425 0 1650000 -1315.4256 -1315.4256 -27.687578 -23.903578 -63.796051 4.6368964 -1315.4256 0 1650100 -1315.4257 -1315.4257 -17.727666 -29.072305 -10.989351 -13.121343 -1315.4257 0 1650200 -1315.4257 -1315.4257 4.3687959 -1.5107552 7.3274618 7.2896812 -1315.4257 0 1650300 -1315.4257 -1315.4257 1.8010189 0.4281737 3.3780295 1.5968536 -1315.4257 0 1650400 -1315.4257 -1315.4257 -0.64038755 -0.88563542 0.064172714 -1.0996999 -1315.4257 0 1650500 -1315.4257 -1315.4257 -0.33596744 0.02797444 -0.40902256 -0.62685419 -1315.4257 0 1650600 -1315.4257 -1315.4257 0.14829184 0.11177605 0.38579927 -0.052699792 -1315.4257 0 1650700 -1315.4257 -1315.4257 0.092856711 -0.0056797456 0.10561777 0.17863211 -1315.4257 0 1650730 -1315.4257 -1315.4257 0.10194624 0.1570935 0.10168035 0.047064867 -1315.4257 0 Loop time of 2.43296 on 1 procs for 908 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.3764962 -1315.42566355 -1315.42566355 Force two-norm initial, final = 10.7472 0.000305806 Force max component initial, final = 10.3215 0.000159709 Final line search alpha, max atom move = 1 0.000159709 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6998 | 1.6998 | 1.6998 | 0.0 | 69.87 Neigh | 0.36118 | 0.36118 | 0.36118 | 0.0 | 14.85 Comm | 0.12688 | 0.12688 | 0.12688 | 0.0 | 5.21 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.05 Other | | 0.2438 | | | 10.02 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: 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 = 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 : 1650730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650730 -1314.9414 -1314.9414 2591.2451 -628.15341 135.71721 8266.1716 -1314.9414 0 1650800 -1314.9736 -1314.9736 349.50361 308.46111 344.52463 395.52509 -1314.9736 0 1650900 -1314.9743 -1314.9743 -17.185039 -31.695597 -50.101864 30.242344 -1314.9743 0 1651000 -1314.9743 -1314.9743 -2.8114858 -5.7460791 -4.6648277 1.9764495 -1314.9743 0 1651100 -1314.9743 -1314.9743 -0.96940363 2.6219932 -1.609259 -3.9209451 -1314.9743 0 1651200 -1314.9743 -1314.9743 0.17085652 0.26942405 0.068572252 0.17457325 -1314.9743 0 1651204 -1314.9743 -1314.9743 0.055540735 -0.14779534 0.19065754 0.12376 -1314.9743 0 Loop time of 1.03993 on 1 procs for 474 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.94136846 -1314.97426359 -1314.97426359 Force two-norm initial, final = 8.7456 0.000283152 Force max component initial, final = 8.40341 0.00019388 Final line search alpha, max atom move = 1 0.00019388 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73131 | 0.73131 | 0.73131 | 0.0 | 70.32 Neigh | 0.19219 | 0.19219 | 0.19219 | 0.0 | 18.48 Comm | 0.03752 | 0.03752 | 0.03752 | 0.0 | 3.61 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.06 Other | | 0.07818 | | | 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: 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 = 178 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 : 1651204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651204 -1314.6059 -1314.6059 1897.0985 -637.41128 32.746425 6295.9603 -1314.6059 0 1651300 -1314.6254 -1314.6254 -1.3435757 -17.362218 -23.645755 36.977247 -1314.6254 0 1651400 -1314.6256 -1314.6256 -1.5397373 -7.3247706 7.1611988 -4.4556401 -1314.6256 0 1651500 -1314.6256 -1314.6256 2.3341424 -2.2026317 2.813109 6.3919498 -1314.6256 0 1651600 -1314.6256 -1314.6256 0.38584213 0.27180289 0.49702569 0.38869781 -1314.6256 0 1651700 -1314.6256 -1314.6256 -0.29175294 -0.23576014 -0.26817524 -0.37132345 -1314.6256 0 1651787 -1314.6256 -1314.6256 0.040160751 0.094071139 0.10091107 -0.074499952 -1314.6256 0 Loop time of 1.16585 on 1 procs for 583 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.60593774 -1314.62557846 -1314.62557846 Force two-norm initial, final = 6.67818 0.000290176 Force max component initial, final = 6.40262 0.000102644 Final line search alpha, max atom move = 1 0.000102644 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85908 | 0.85908 | 0.85908 | 0.0 | 73.69 Neigh | 0.16317 | 0.16317 | 0.16317 | 0.0 | 14.00 Comm | 0.040517 | 0.040517 | 0.040517 | 0.0 | 3.48 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.06 Other | | 0.1023 | | | 8.78 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: 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 = 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 : 1651787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651787 -1314.3654 -1314.3654 1401.2556 -396.29437 48.118335 4551.9427 -1314.3654 0 1651800 -1314.3737 -1314.3737 164.31953 117.06872 -71.377251 447.26711 -1314.3737 0 1651900 -1314.3756 -1314.3756 13.479937 -10.02115 38.173264 12.287697 -1314.3756 0 1652000 -1314.3757 -1314.3757 -2.3397994 -7.5968028 -9.9207374 10.498142 -1314.3757 0 1652100 -1314.3757 -1314.3757 -0.7520771 -1.0734179 -1.314247 0.13143354 -1314.3757 0 1652200 -1314.3757 -1314.3757 -0.24159196 -0.26828659 -0.38519627 -0.071293014 -1314.3757 0 1652300 -1314.3757 -1314.3757 -0.12330623 -0.23734671 -0.11521252 -0.017359447 -1314.3757 0 1652400 -1314.3757 -1314.3757 -0.061639295 -0.15328472 -0.083520926 0.051887761 -1314.3757 0 1652500 -1314.3757 -1314.3757 0.13007324 0.65502725 0.18574736 -0.45055488 -1314.3757 0 1652600 -1314.3757 -1314.3757 0.010704593 0.010611338 0.013229329 0.0082731119 -1314.3757 0 1652621 -1314.3757 -1314.3757 -0.0035722384 -0.011132505 0.0075964666 -0.0071806765 -1314.3757 0 Loop time of 2.03215 on 1 procs for 834 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 = -1314.36542354 -1314.37571943 -1314.37571943 Force two-norm initial, final = 4.81914 1.61451e-05 Force max component initial, final = 4.63023 1.13263e-05 Final line search alpha, max atom move = 1 1.13263e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6039 | 1.6039 | 1.6039 | 0.0 | 78.93 Neigh | 0.16975 | 0.16975 | 0.16975 | 0.0 | 8.35 Comm | 0.065404 | 0.065404 | 0.065404 | 0.0 | 3.22 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.05 Other | | 0.1919 | | | 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: 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 = 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 : 1652621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652621 -1314.2162 -1314.2162 859.16398 -286.08061 46.590938 2816.9816 -1314.2162 0 1652700 -1314.2202 -1314.2202 -4.261971 -7.8190492 13.179948 -18.146811 -1314.2202 0 1652800 -1314.2202 -1314.2202 -1.0078626 -2.7249072 -1.3415375 1.042857 -1314.2202 0 1652900 -1314.2202 -1314.2202 0.21279407 -0.0074468885 0.2197784 0.4260507 -1314.2202 0 1652980 -1314.2202 -1314.2202 -0.90913619 -0.67883843 -0.8873318 -1.1612383 -1314.2202 0 Loop time of 0.809689 on 1 procs for 359 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.21622676 -1314.22022581 -1314.22022581 Force two-norm initial, final = 2.98542 0.00164851 Force max component initial, final = 2.86597 0.00118144 Final line search alpha, max atom move = 1 0.00118144 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52763 | 0.52763 | 0.52763 | 0.0 | 65.16 Neigh | 0.15794 | 0.15794 | 0.15794 | 0.0 | 19.51 Comm | 0.04244 | 0.04244 | 0.04244 | 0.0 | 5.24 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.05 Other | | 0.08119 | | | 10.03 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: 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 = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652980 -1314.1568 -1314.1568 347.26721 -91.876174 34.79176 1098.886 -1314.1568 0 1653000 -1314.1573 -1314.1573 -21.04783 21.902108 -53.054697 -31.990902 -1314.1573 0 1653100 -1314.1574 -1314.1574 -17.297487 -33.072604 26.862849 -45.682706 -1314.1574 0 1653200 -1314.1574 -1314.1574 -1.0848335 -0.75345453 -0.62678357 -1.8742625 -1314.1574 0 1653300 -1314.1574 -1314.1574 0.46246353 1.0065941 0.50643086 -0.12563433 -1314.1574 0 1653400 -1314.1574 -1314.1574 0.30112158 0.42626677 0.075974786 0.40112319 -1314.1574 0 1653500 -1314.1574 -1314.1574 -0.0056317416 -0.018685641 0.0076408793 -0.0058504634 -1314.1574 0 1653600 -1314.1574 -1314.1574 -0.016606955 0.014696724 -0.044380159 -0.02013743 -1314.1574 0 1653700 -1314.1574 -1314.1574 0.00013765174 -0.0035377699 0.003721426 0.00022929909 -1314.1574 0 1653800 -1314.1574 -1314.1574 -8.7318144e-07 3.9878269e-07 -1.3168236e-06 -1.7015034e-06 -1314.1574 0 1653877 -1314.1574 -1314.1574 -5.584972e-07 -6.3280834e-07 -8.1913796e-07 -2.2354529e-07 -1314.1574 0 Loop time of 2.17648 on 1 procs for 897 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.1567526 -1314.15739895 -1314.15739895 Force two-norm initial, final = 1.1655 1.2074e-09 Force max component initial, final = 1.11813 8.33519e-10 Final line search alpha, max atom move = 1 8.33519e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7798 | 1.7798 | 1.7798 | 0.0 | 81.78 Neigh | 0.20371 | 0.20371 | 0.20371 | 0.0 | 9.36 Comm | 0.052047 | 0.052047 | 0.052047 | 0.0 | 2.39 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.05 Other | | 0.1396 | | | 6.41 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: 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 = 70 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 : 1653877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653877 -1314.1865 -1314.1865 -104.57663 120.48895 11.323152 -445.54201 -1314.1865 0 1653900 -1314.1866 -1314.1866 -41.761161 -52.915598 -35.714427 -36.653458 -1314.1866 0 1654000 -1314.1866 -1314.1866 -0.63830434 -0.016844202 -2.1940398 0.295971 -1314.1866 0 1654100 -1314.1866 -1314.1866 0.39067849 0.38078891 0.9064768 -0.11523024 -1314.1866 0 1654200 -1314.1866 -1314.1866 -0.0076126229 -0.0022070203 -0.0062120632 -0.014418785 -1314.1866 0 1654237 -1314.1866 -1314.1866 -0.0026501363 -0.0019239838 -0.0043647772 -0.0016616477 -1314.1866 0 Loop time of 0.602342 on 1 procs for 360 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 = -1314.18647055 -1314.18659147 -1314.18659147 Force two-norm initial, final = 0.489464 5.67381e-06 Force max component initial, final = 0.453367 4.44137e-06 Final line search alpha, max atom move = 1 4.44137e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45078 | 0.45078 | 0.45078 | 0.0 | 74.84 Neigh | 0.067937 | 0.067937 | 0.067937 | 0.0 | 11.28 Comm | 0.023677 | 0.023677 | 0.023677 | 0.0 | 3.93 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.07 Other | | 0.05942 | | | 9.87 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: 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 = 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 : 1654237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654237 -1314.3051 -1314.3051 -670.17513 153.96645 -57.984171 -2106.5077 -1314.3051 0 1654300 -1314.3074 -1314.3074 79.384648 217.25001 22.829537 -1.9256009 -1314.3074 0 1654400 -1314.3074 -1314.3074 -3.1363017 -7.3234344 5.3666595 -7.4521301 -1314.3074 0 1654500 -1314.3074 -1314.3074 -1.679434 2.6936509 -5.5698417 -2.1621112 -1314.3074 0 1654600 -1314.3074 -1314.3074 0.54069849 1.802031 -0.59041391 0.41047842 -1314.3074 0 1654700 -1314.3074 -1314.3074 -0.00020892506 -0.0012465619 -0.00010038287 0.00072016955 -1314.3074 0 1654800 -1314.3074 -1314.3074 0.00058561733 0.00036293922 0.00085072161 0.00054319117 -1314.3074 0 1654868 -1314.3074 -1314.3074 -1.5879041e-06 -8.3201027e-06 -1.2436416e-06 4.8000321e-06 -1314.3074 0 Loop time of 1.43039 on 1 procs for 631 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.3050699 -1314.3074253 -1314.3074253 Force two-norm initial, final = 2.22756 2.43212e-08 Force max component initial, final = 2.14347 8.46523e-09 Final line search alpha, max atom move = 1 8.46523e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0056 | 1.0056 | 1.0056 | 0.0 | 70.30 Neigh | 0.24999 | 0.24999 | 0.24999 | 0.0 | 17.48 Comm | 0.062206 | 0.062206 | 0.062206 | 0.0 | 4.35 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.06 Other | | 0.1117 | | | 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: 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 = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654868 -1314.5142 -1314.5142 -1123.3406 347.70693 -57.102484 -3660.6264 -1314.5142 0 1654900 -1314.5208 -1314.5208 101.83548 285.95611 -70.585741 90.13608 -1314.5208 0 1655000 -1314.5214 -1314.5214 -10.015627 -43.766152 22.714873 -8.9956016 -1314.5214 0 1655100 -1314.5214 -1314.5214 0.34087578 0.15920327 2.1316479 -1.2682238 -1314.5214 0 1655200 -1314.5214 -1314.5214 2.1614877 3.6646797 1.5613692 1.2584143 -1314.5214 0 1655300 -1314.5214 -1314.5214 -0.040484036 0.18150072 -0.13393705 -0.16901578 -1314.5214 0 1655400 -1314.5214 -1314.5214 0.032328848 0.040129969 0.024743433 0.032113142 -1314.5214 0 1655500 -1314.5214 -1314.5214 0.0076090978 0.007481274 0.0089224964 0.006423523 -1314.5214 0 1655600 -1314.5214 -1314.5214 2.4205615e-05 0.00020142278 0.00040402793 -0.00053283386 -1314.5214 0 1655665 -1314.5214 -1314.5214 8.3877077e-07 1.1752408e-05 -4.4984501e-06 -4.7376452e-06 -1314.5214 0 Loop time of 1.60675 on 1 procs for 797 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 = -1314.51417292 -1314.52143156 -1314.52143156 Force two-norm initial, final = 3.87705 1.08293e-07 Force max component initial, final = 3.7245 2.54961e-08 Final line search alpha, max atom move = 1 2.54961e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1568 | 1.1568 | 1.1568 | 0.0 | 72.00 Neigh | 0.1892 | 0.1892 | 0.1892 | 0.0 | 11.78 Comm | 0.093178 | 0.093178 | 0.093178 | 0.0 | 5.80 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.06 Other | | 0.1664 | | | 10.35 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: 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 = 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 : 1655665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655665 -1314.8172 -1314.8172 -1595.4394 430.69679 -34.891535 -5182.1234 -1314.8172 0 1655700 -1314.8311 -1314.8311 -158.98235 -141.15227 245.65685 -581.45163 -1314.8311 0 1655800 -1314.832 -1314.832 7.2076422 36.931475 2.8927847 -18.201333 -1314.832 0 1655900 -1314.8321 -1314.8321 -3.2392482 -5.9793227 -2.6495989 -1.0888229 -1314.8321 0 1656000 -1314.8321 -1314.8321 2.0772423 1.2205403 2.5809947 2.4301918 -1314.8321 0 1656100 -1314.8321 -1314.8321 -0.6222314 -0.37184978 -0.16815992 -1.3266845 -1314.8321 0 1656200 -1314.8321 -1314.8321 0.10034531 0.29355583 0.16974044 -0.16226035 -1314.8321 0 1656300 -1314.8321 -1314.8321 0.0085255387 -0.0096098731 -0.0076637982 0.042850287 -1314.8321 0 1656400 -1314.8321 -1314.8321 -0.00039133522 -0.0010262193 0.0011860459 -0.0013338323 -1314.8321 0 1656500 -1314.8321 -1314.8321 4.8796483e-06 -6.54915e-05 -5.1763058e-05 0.0001318935 -1314.8321 0 1656600 -1314.8321 -1314.8321 -2.7633861e-07 6.3673164e-07 -6.9267693e-07 -7.7307055e-07 -1314.8321 0 1656610 -1314.8321 -1314.8321 -3.6187086e-08 -3.034447e-08 -5.6172018e-09 -7.2599586e-08 -1314.8321 0 Loop time of 2.48669 on 1 procs for 945 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.81720121 -1314.83208603 -1314.83208603 Force two-norm initial, final = 5.48409 1.61428e-10 Force max component initial, final = 5.27169 7.38542e-11 Final line search alpha, max atom move = 1 7.38542e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.896 | 1.896 | 1.896 | 0.0 | 76.24 Neigh | 0.24937 | 0.24937 | 0.24937 | 0.0 | 10.03 Comm | 0.09184 | 0.09184 | 0.09184 | 0.0 | 3.69 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.05 Other | | 0.248 | | | 9.97 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: 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 = 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 : 1656610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656610 -1315.2183 -1315.2183 -2088.4516 526.61254 -118.51956 -6673.4479 -1315.2183 0 1656700 -1315.2431 -1315.2431 288.23895 463.22524 274.69648 126.79513 -1315.2431 0 1656800 -1315.2437 -1315.2437 -18.379527 0.34372281 -21.210582 -34.271722 -1315.2437 0 1656900 -1315.2437 -1315.2437 0.6816977 0.83545162 0.4008552 0.80878627 -1315.2437 0 1657000 -1315.2437 -1315.2437 0.62756449 1.9873713 0.36712014 -0.47179793 -1315.2437 0 1657100 -1315.2437 -1315.2437 -0.076382411 -0.0028323331 -0.1443318 -0.081983098 -1315.2437 0 1657119 -1315.2437 -1315.2437 0.10169192 0.69454094 -0.024959041 -0.36450614 -1315.2437 0 Loop time of 1.39894 on 1 procs for 509 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.21831441 -1315.24370618 -1315.24370618 Force two-norm initial, final = 7.06337 0.000804404 Force max component initial, final = 6.78721 0.000706146 Final line search alpha, max atom move = 1 0.000706146 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84261 | 0.84261 | 0.84261 | 0.0 | 60.23 Neigh | 0.38976 | 0.38976 | 0.38976 | 0.0 | 27.86 Comm | 0.05013 | 0.05013 | 0.05013 | 0.0 | 3.58 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.04 Other | | 0.1157 | | | 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: 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 = 158 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 : 1657119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657119 -1315.7227 -1315.7227 -2561.5736 574.84499 -116.97014 -8142.5957 -1315.7227 0 1657200 -1315.7604 -1315.7604 -89.879474 -114.88208 -111.48722 -43.269122 -1315.7604 0 1657300 -1315.7612 -1315.7612 -46.09308 -65.303488 21.945843 -94.921595 -1315.7612 0 1657400 -1315.7612 -1315.7612 -8.4014804 -20.808661 -1.8895892 -2.5061903 -1315.7612 0 1657500 -1315.7612 -1315.7612 0.73660058 1.6476139 -0.046741716 0.6089296 -1315.7612 0 1657600 -1315.7612 -1315.7612 -0.061118914 0.028974896 -0.078512708 -0.13381893 -1315.7612 0 1657700 -1315.7612 -1315.7612 0.038332678 -0.003167901 0.021102771 0.097063163 -1315.7612 0 1657800 -1315.7612 -1315.7612 -0.0011109873 -0.0050081666 0.0062443383 -0.0045691336 -1315.7612 0 1657900 -1315.7612 -1315.7612 4.052404e-05 -0.00025302201 0.0002691742 0.00010541994 -1315.7612 0 1658000 -1315.7612 -1315.7612 -9.6968572e-08 -1.069892e-07 -1.5286548e-07 -3.1051041e-08 -1315.7612 0 1658097 -1315.7612 -1315.7612 -7.6316703e-08 -1.2304398e-07 -3.6352353e-08 -6.955378e-08 -1315.7612 0 Loop time of 2.22471 on 1 procs for 978 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.72266487 -1315.76119715 -1315.76119715 Force two-norm initial, final = 8.61507 1.50261e-10 Force max component initial, final = 8.27888 1.25052e-10 Final line search alpha, max atom move = 1 1.25052e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5478 | 1.5478 | 1.5478 | 0.0 | 69.57 Neigh | 0.38301 | 0.38301 | 0.38301 | 0.0 | 17.22 Comm | 0.088782 | 0.088782 | 0.088782 | 0.0 | 3.99 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.05 Other | | 0.2037 | | | 9.16 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: 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 = 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 : 1658097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658097 -1316.3343 -1316.3343 -3062.0463 548.27241 -119.48416 -9614.9271 -1316.3343 0 1658100 -1316.3421 -1316.3421 458.86643 -5617.7224 -3195.8428 10190.164 -1316.3421 0 1658200 -1316.3887 -1316.3887 145.04081 407.8773 321.97524 -294.73012 -1316.3887 0 1658300 -1316.3889 -1316.3889 -60.783025 -98.627789 -60.0377 -23.683586 -1316.3889 0 1658400 -1316.3889 -1316.3889 0.54671997 2.0017641 -2.1146735 1.7530693 -1316.3889 0 1658500 -1316.3889 -1316.3889 0.47846044 0.86774025 -0.25387602 0.82151708 -1316.3889 0 1658600 -1316.3889 -1316.3889 -0.066076943 -0.026188416 0.12760351 -0.29964592 -1316.3889 0 1658700 -1316.3889 -1316.3889 -0.12324311 -0.050191754 -0.092609365 -0.2269282 -1316.3889 0 1658800 -1316.3889 -1316.3889 0.073906889 -0.0037160603 -0.10381768 0.32925441 -1316.3889 0 1658900 -1316.3889 -1316.3889 -0.0056593953 -0.0031188814 -0.010268709 -0.0035905951 -1316.3889 0 1658957 -1316.3889 -1316.3889 -0.00077285513 -0.0051431389 -0.006236741 0.0090613145 -1316.3889 0 Loop time of 1.91843 on 1 procs for 860 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 = -1316.33430677 -1316.38888636 -1316.38888636 Force two-norm initial, final = 10.1638 1.23997e-05 Force max component initial, final = 9.77224 9.2096e-06 Final line search alpha, max atom move = 1 9.2096e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4121 | 1.4121 | 1.4121 | 0.0 | 73.61 Neigh | 0.19888 | 0.19888 | 0.19888 | 0.0 | 10.37 Comm | 0.059946 | 0.059946 | 0.059946 | 0.0 | 3.12 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.05 Other | | 0.2462 | | | 12.83 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: 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 = 162 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 : 1658957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658957 -1317.0564 -1317.0564 -3549.5349 475.21341 -152.75649 -10971.062 -1317.0564 0 1659000 -1317.1233 -1317.1233 338.50143 121.20034 -125.03932 1019.3433 -1317.1233 0 1659100 -1317.1291 -1317.1291 -63.369511 -7.8484671 -99.876304 -82.383763 -1317.1291 0 1659200 -1317.1291 -1317.1291 4.4207868 -0.94559489 2.202807 12.005148 -1317.1291 0 1659300 -1317.1291 -1317.1291 -13.784745 -21.686797 -2.5068155 -17.160623 -1317.1291 0 1659400 -1317.1291 -1317.1291 0.31877295 1.2485135 -0.23689158 -0.055303061 -1317.1291 0 1659500 -1317.1291 -1317.1291 -0.19411472 0.041155675 -0.63942479 0.015924965 -1317.1291 0 1659600 -1317.1291 -1317.1291 -0.024588816 -0.10467224 0.012889961 0.018015837 -1317.1291 0 1659700 -1317.1291 -1317.1291 -0.031914877 -0.018209706 -0.026450163 -0.05108476 -1317.1291 0 1659782 -1317.1291 -1317.1291 -1.3719381e-05 -4.3490597e-05 -2.4079565e-05 2.641202e-05 -1317.1291 0 Loop time of 2.27594 on 1 procs for 825 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.05642745 -1317.12913164 -1317.12913164 Force two-norm initial, final = 11.5936 1.34688e-07 Force max component initial, final = 11.1457 4.41577e-08 Final line search alpha, max atom move = 1 4.41577e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5736 | 1.5736 | 1.5736 | 0.0 | 69.14 Neigh | 0.3941 | 0.3941 | 0.3941 | 0.0 | 17.32 Comm | 0.059566 | 0.059566 | 0.059566 | 0.0 | 2.62 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.05 Other | | 0.2475 | | | 10.87 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: 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 = 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 : 1659782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659782 -1317.8886 -1317.8886 -3983.7867 338.98693 -53.284501 -12237.062 -1317.8886 0 1659800 -1317.9657 -1317.9657 476.29789 322.58479 1390.146 -283.83707 -1317.9657 0 1659900 -1317.9793 -1317.9793 -255.7671 71.874475 -819.43154 -19.744232 -1317.9793 0 1660000 -1317.9801 -1317.9801 -5.243424 8.5072585 -1.4546573 -22.782873 -1317.9801 0 1660100 -1317.9802 -1317.9802 -35.217481 4.2195093 -53.577347 -56.294604 -1317.9802 0 1660200 -1317.9802 -1317.9802 -4.7611254 5.261766 -12.828344 -6.7167983 -1317.9802 0 1660300 -1317.9802 -1317.9802 0.017551247 0.25693637 0.92055649 -1.1248391 -1317.9802 0 1660400 -1317.9802 -1317.9802 -0.11480646 -0.15679392 -0.17443173 -0.013193739 -1317.9802 0 1660500 -1317.9802 -1317.9802 -0.6357875 -0.72112783 -1.1199239 -0.066310726 -1317.9802 0 1660598 -1317.9802 -1317.9802 -0.26077826 -0.36857465 -0.059967383 -0.35379274 -1317.9802 0 Loop time of 2.74506 on 1 procs for 816 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 = -1317.88856979 -1317.98017432 -1317.98017432 Force two-norm initial, final = 12.9233 0.000551078 Force max component initial, final = 12.4256 0.000374015 Final line search alpha, max atom move = 1 0.000374015 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0511 | 2.0511 | 2.0511 | 0.0 | 74.72 Neigh | 0.34707 | 0.34707 | 0.34707 | 0.0 | 12.64 Comm | 0.11472 | 0.11472 | 0.11472 | 0.0 | 4.18 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.04 Other | | 0.2309 | | | 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: 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 = 251 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 : 1660598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660598 -1318.8196 -1318.8196 -4322.0053 104.5627 8.2625003 -13078.841 -1318.8196 0 1660600 -1318.8255 -1318.8255 -2147.8049 -3244.7528 -3265.1866 66.524751 -1318.8255 0 1660700 -1318.9268 -1318.9268 26.066384 640.54035 -658.39027 96.04907 -1318.9268 0 1660800 -1318.9278 -1318.9278 1.9536466 4.9417374 -5.0054162 5.9246185 -1318.9278 0 1660900 -1318.9279 -1318.9279 27.109258 29.202177 62.120045 -9.9944476 -1318.9279 0 1661000 -1318.9279 -1318.9279 0.19004949 0.1557036 6.8566301 -6.4421853 -1318.9279 0 1661100 -1318.9279 -1318.9279 -0.0033007401 0.043140693 -0.13390502 0.080862102 -1318.9279 0 1661131 -1318.9279 -1318.9279 -0.35364257 -0.41783477 -0.20912533 -0.43396761 -1318.9279 0 Loop time of 1.93626 on 1 procs for 533 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.81962307 -1318.92787412 -1318.92787412 Force two-norm initial, final = 13.8204 0.000660413 Force max component initial, final = 13.273 0.000440432 Final line search alpha, max atom move = 1 0.000440432 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1913 | 1.1913 | 1.1913 | 0.0 | 61.53 Neigh | 0.52202 | 0.52202 | 0.52202 | 0.0 | 26.96 Comm | 0.09181 | 0.09181 | 0.09181 | 0.0 | 4.74 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.04 Other | | 0.1302 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 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 = 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 : 1661131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661131 -1319.8205 -1319.8205 -4514.0946 -300.26626 212.19128 -13454.209 -1319.8205 0 1661200 -1319.9359 -1319.9359 -11.894174 186.02147 -29.909364 -191.79463 -1319.9359 0 1661300 -1319.9377 -1319.9377 -226.4923 -316.08172 -106.653 -256.74218 -1319.9377 0 1661400 -1319.9378 -1319.9378 1.9833664 19.007061 -11.613055 -1.4439071 -1319.9378 0 1661500 -1319.9378 -1319.9378 1.9147874 5.0056039 -2.8336614 3.5724198 -1319.9378 0 1661600 -1319.9378 -1319.9378 -0.074376448 -4.7870067 2.0918094 2.4720679 -1319.9378 0 1661700 -1319.9378 -1319.9378 -0.73311027 -1.3354527 1.2710338 -2.1349119 -1319.9378 0 1661800 -1319.9378 -1319.9378 -0.2773645 -0.61890526 0.10095228 -0.31414052 -1319.9378 0 1661900 -1319.9378 -1319.9378 -0.64724418 -0.3969438 -0.90854569 -0.63624307 -1319.9378 0 1662000 -1319.9378 -1319.9378 0.0013097327 0.01097489 -0.016799754 0.0097540628 -1319.9378 0 1662100 -1319.9378 -1319.9378 0.00035295991 0.00046000742 0.0001555074 0.0004433649 -1319.9378 0 1662132 -1319.9378 -1319.9378 0.00020741423 0.00020902614 0.00036570453 4.7512025e-05 -1319.9378 0 Loop time of 2.41907 on 1 procs for 1001 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.82045456 -1319.93777444 -1319.93777444 Force two-norm initial, final = 14.2343 6.01215e-07 Force max component initial, final = 13.646 3.70718e-07 Final line search alpha, max atom move = 1 3.70718e-07 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7878 | 1.7878 | 1.7878 | 0.0 | 73.90 Neigh | 0.30372 | 0.30372 | 0.30372 | 0.0 | 12.56 Comm | 0.080568 | 0.080568 | 0.080568 | 0.0 | 3.33 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.05 Other | | 0.2455 | | | 10.15 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: 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 = 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 : 1662132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662132 -1320.8328 -1320.8328 -4491.5499 -831.01949 453.79315 -13097.423 -1320.8328 0 1662200 -1320.9436 -1320.9436 -28.889242 -133.12479 98.793947 -52.336882 -1320.9436 0 1662300 -1320.9458 -1320.9458 -15.725657 -0.59086597 -4.9158798 -41.670226 -1320.9458 0 1662400 -1320.9459 -1320.9459 -8.4917314 14.495696 -25.277777 -14.693113 -1320.9459 0 1662500 -1320.9459 -1320.9459 14.532643 -53.001129 2.6503553 93.948701 -1320.9459 0 1662600 -1320.9459 -1320.9459 -0.52945659 -3.5441081 1.592978 0.3627604 -1320.9459 0 1662700 -1320.9459 -1320.9459 0.17015917 0.53246576 -0.0022251448 -0.019763098 -1320.9459 0 1662800 -1320.9459 -1320.9459 0.080045443 0.25672522 -0.036204142 0.019615252 -1320.9459 0 1662852 -1320.9459 -1320.9459 0.011784683 0.013317065 0.010386789 0.011650194 -1320.9459 0 Loop time of 1.81544 on 1 procs for 720 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.83280115 -1320.94586637 -1320.94586637 Force two-norm initial, final = 13.8953 2.2955e-05 Force max component initial, final = 13.2763 1.34899e-05 Final line search alpha, max atom move = 1 1.34899e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2927 | 1.2927 | 1.2927 | 0.0 | 71.20 Neigh | 0.28706 | 0.28706 | 0.28706 | 0.0 | 15.81 Comm | 0.058047 | 0.058047 | 0.058047 | 0.0 | 3.20 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.06 Other | | 0.1765 | | | 9.72 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: 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 = 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 : 1662852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662852 -1321.7635 -1321.7635 -4090.4066 -1440.5615 862.51976 -11693.178 -1321.7635 0 1662900 -1321.8488 -1321.8488 34.728079 416.27042 -224.34759 -87.738587 -1321.8488 0 1663000 -1321.8528 -1321.8528 -91.245258 -126.0154 -15.15828 -132.5621 -1321.8528 0 1663100 -1321.8529 -1321.8529 -15.35266 -64.490653 4.3597629 14.07291 -1321.8529 0 1663200 -1321.853 -1321.853 -15.707258 -14.194212 -22.319221 -10.608342 -1321.853 0 1663300 -1321.853 -1321.853 -1.4132127 -1.3037267 -0.6181098 -2.3178017 -1321.853 0 1663400 -1321.853 -1321.853 -0.0094412494 -0.013420475 0.0048058183 -0.019709091 -1321.853 0 1663500 -1321.853 -1321.853 0.003305772 0.0018475852 0.0050763296 0.0029934011 -1321.853 0 1663514 -1321.853 -1321.853 0.0013856921 0.00059942025 0.0021541985 0.0014034576 -1321.853 0 Loop time of 1.66188 on 1 procs for 662 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.76351513 -1321.85296102 -1321.85296102 Force two-norm initial, final = 12.4946 2.74554e-06 Force max component initial, final = 11.8462 2.18128e-06 Final line search alpha, max atom move = 1 2.18128e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0998 | 1.0998 | 1.0998 | 0.0 | 66.18 Neigh | 0.35736 | 0.35736 | 0.35736 | 0.0 | 21.50 Comm | 0.053313 | 0.053313 | 0.053313 | 0.0 | 3.21 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.05 Other | | 0.1503 | | | 9.04 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: 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 = 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 : 1663514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663514 -1322.4843 -1322.4843 -3114.0044 -2026.1514 1390.8342 -8706.6959 -1322.4843 0 1663600 -1322.5331 -1322.5331 383.31495 322.7023 252.93911 574.30344 -1322.5331 0 1663700 -1322.5341 -1322.5341 -52.976682 -115.40412 -101.76196 58.236033 -1322.5341 0 1663800 -1322.5341 -1322.5341 -24.774362 1.3849094 -56.192871 -19.515123 -1322.5341 0 1663900 -1322.5341 -1322.5341 -0.0075781195 -0.11345704 0.090114055 0.00060862539 -1322.5341 0 1664000 -1322.5341 -1322.5341 0.57833366 0.52370373 0.66874519 0.54255206 -1322.5341 0 1664100 -1322.5341 -1322.5341 -0.0035294675 0.071481083 -0.0052623752 -0.076807111 -1322.5341 0 1664200 -1322.5341 -1322.5341 -0.030649255 -0.040371395 -0.03083107 -0.020745301 -1322.5341 0 1664300 -1322.5341 -1322.5341 0.006395689 0.0051695433 0.0068714262 0.0071460977 -1322.5341 0 1664304 -1322.5341 -1322.5341 -0.022888144 -0.026769606 -0.024911145 -0.01698368 -1322.5341 0 Loop time of 1.64135 on 1 procs for 790 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 = -1322.48430789 -1322.5341062 -1322.5341062 Force two-norm initial, final = 9.55981 4.09136e-05 Force max component initial, final = 8.81646 2.70982e-05 Final line search alpha, max atom move = 1 2.70982e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1915 | 1.1915 | 1.1915 | 0.0 | 72.59 Neigh | 0.23665 | 0.23665 | 0.23665 | 0.0 | 14.42 Comm | 0.06056 | 0.06056 | 0.06056 | 0.0 | 3.69 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.06 Other | | 0.1514 | | | 9.23 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: 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 = 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 : 1664304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664304 -1322.8735 -1322.8735 -1733.6797 -2627.5727 2034.6159 -4608.0822 -1322.8735 0 1664400 -1322.8871 -1322.8871 -14.881374 10.674356 -57.405066 2.0865898 -1322.8871 0 1664500 -1322.8871 -1322.8871 -10.796922 -24.173657 -2.7879564 -5.4291531 -1322.8871 0 1664600 -1322.8871 -1322.8871 -2.9976775 20.94291 -6.6410902 -23.294852 -1322.8871 0 1664700 -1322.8871 -1322.8871 0.75634419 0.94752573 0.31162119 1.0098857 -1322.8871 0 1664800 -1322.8871 -1322.8871 -0.11268679 -0.31615824 0.057713981 -0.079616109 -1322.8871 0 1664900 -1322.8871 -1322.8871 -0.048944461 -0.095291482 0.028924297 -0.080466198 -1322.8871 0 1664972 -1322.8871 -1322.8871 -0.013836651 -0.015591435 -0.00099367805 -0.024924839 -1322.8871 0 Loop time of 2.22168 on 1 procs for 668 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.87347392 -1322.88713876 -1322.88713876 Force two-norm initial, final = 5.93044 3.54642e-05 Force max component initial, final = 4.66458 2.52315e-05 Final line search alpha, max atom move = 1 2.52315e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5985 | 1.5985 | 1.5985 | 0.0 | 71.95 Neigh | 0.26315 | 0.26315 | 0.26315 | 0.0 | 11.84 Comm | 0.081119 | 0.081119 | 0.081119 | 0.0 | 3.65 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.04 Other | | 0.2779 | | | 12.51 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: 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 = 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 : 1664972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664972 -1322.8878 -1322.8878 -150.69308 -2882.7767 2604.4323 -173.73486 -1322.8878 0 1665000 -1322.8884 -1322.8884 -5.7912636 9.5974252 -15.533719 -11.437497 -1322.8884 0 1665100 -1322.8884 -1322.8884 -1.1794886 -0.099609128 -1.6391008 -1.799756 -1322.8884 0 1665200 -1322.8884 -1322.8884 -0.54373487 -0.039564869 -0.25911481 -1.3325249 -1322.8884 0 1665300 -1322.8884 -1322.8884 -0.30507781 -0.51963136 -0.24774773 -0.14785435 -1322.8884 0 1665400 -1322.8884 -1322.8884 -0.034783332 0.069985534 -0.093790231 -0.0805453 -1322.8884 0 1665500 -1322.8884 -1322.8884 0.0028701749 0.0029876839 0.0032152198 0.0024076211 -1322.8884 0 1665600 -1322.8884 -1322.8884 -0.0001233892 -0.008036236 0.0028976289 0.0047684395 -1322.8884 0 1665700 -1322.8884 -1322.8884 -4.777548e-05 -4.7253993e-05 -4.8081423e-05 -4.7991024e-05 -1322.8884 0 1665782 -1322.8884 -1322.8884 5.1449269e-08 -7.7025334e-08 1.3111086e-07 1.0026228e-07 -1322.8884 0 Loop time of 2.07731 on 1 procs for 810 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 = -1322.88780223 -1322.88836983 -1322.88836983 Force two-norm initial, final = 3.93594 2.80052e-10 Force max component initial, final = 2.9176 1.32666e-10 Final line search alpha, max atom move = 1 1.32666e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7639 | 1.7639 | 1.7639 | 0.0 | 84.91 Neigh | 0.074265 | 0.074265 | 0.074265 | 0.0 | 3.58 Comm | 0.049259 | 0.049259 | 0.049259 | 0.0 | 2.37 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.05 Other | | 0.1886 | | | 9.08 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 1665782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665782 -1322.5929 -1322.5929 1438.6829 -2751.9626 2975.5294 4092.482 -1322.5929 0 1665800 -1322.6018 -1322.6018 663.86869 1454.9855 901.83596 -365.21542 -1322.6018 0 1665900 -1322.6031 -1322.6031 -54.382863 -122.87102 58.918957 -99.196527 -1322.6031 0 1666000 -1322.6032 -1322.6032 5.7085792 8.4214609 22.60533 -13.901053 -1322.6032 0 1666100 -1322.6032 -1322.6032 -6.2075601 -8.0488126 -5.0578229 -5.5160448 -1322.6032 0 1666200 -1322.6032 -1322.6032 -0.039224216 -0.31880737 1.16327 -0.96213531 -1322.6032 0 1666300 -1322.6032 -1322.6032 -0.12829705 0.48053836 -0.65754672 -0.20788279 -1322.6032 0 1666337 -1322.6032 -1322.6032 0.0055755513 -0.097355235 -0.0046144541 0.11869634 -1322.6032 0 Loop time of 1.52123 on 1 procs for 555 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.59290594 -1322.60316755 -1322.60316755 Force two-norm initial, final = 5.97079 0.000202081 Force max component initial, final = 4.14186 0.000120123 Final line search alpha, max atom move = 1 0.000120123 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.02 | 1.02 | 1.02 | 0.0 | 67.05 Neigh | 0.32088 | 0.32088 | 0.32088 | 0.0 | 21.09 Comm | 0.04569 | 0.04569 | 0.04569 | 0.0 | 3.00 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.05 Other | | 0.1338 | | | 8.80 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 = 172 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 : 1666337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666337 -1323.0117 -1323.0117 -2066.8559 -413.24022 -182.40423 -5604.9231 -1323.0117 0 1666400 -1323.031 -1323.031 72.535738 -418.19109 293.20081 342.5975 -1323.031 0 1666500 -1323.0315 -1323.0315 47.209563 -33.041371 88.047631 86.622428 -1323.0315 0 1666600 -1323.0315 -1323.0315 1.2219177 -1.1763486 -2.0554538 6.8975556 -1323.0315 0 1666700 -1323.0315 -1323.0315 0.92252545 0.9094586 0.90463948 0.95347828 -1323.0315 0 1666800 -1323.0315 -1323.0315 -0.5009846 -0.19446658 -0.4503506 -0.85813663 -1323.0315 0 1666893 -1323.0315 -1323.0315 -0.25191753 -0.36068668 -0.14008769 -0.25497822 -1323.0315 0 Loop time of 1.5786 on 1 procs for 556 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.01173806 -1323.03148261 -1323.03148261 Force two-norm initial, final = 5.95494 0.000546508 Force max component initial, final = 5.67335 0.000365008 Final line search alpha, max atom move = 1 0.000365008 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0248 | 1.0248 | 1.0248 | 0.0 | 64.92 Neigh | 0.34644 | 0.34644 | 0.34644 | 0.0 | 21.95 Comm | 0.078394 | 0.078394 | 0.078394 | 0.0 | 4.97 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.04 Other | | 0.1282 | | | 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: 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 = 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 : 1666893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666893 -1322.6117 -1322.6117 2008.1078 -2806.8381 3228.6185 5602.5431 -1322.6117 0 1666900 -1322.625 -1322.625 -735.99721 -905.22591 -763.65353 -539.11219 -1322.625 0 1667000 -1322.6304 -1322.6304 -113.30137 -305.08781 -62.618818 27.802506 -1322.6304 0 1667100 -1322.6307 -1322.6307 36.932847 23.638924 55.291793 31.867826 -1322.6307 0 1667200 -1322.6307 -1322.6307 5.9726958 2.0644421 3.9696589 11.883986 -1322.6307 0 1667300 -1322.6307 -1322.6307 0.9138449 0.45993808 0.16084008 2.1207565 -1322.6307 0 1667400 -1322.6307 -1322.6307 -0.1926886 -0.21672913 -0.35088816 -0.010448502 -1322.6307 0 1667500 -1322.6307 -1322.6307 -0.10001376 -0.13532936 -0.082475102 -0.082236802 -1322.6307 0 1667600 -1322.6307 -1322.6307 -0.0044710075 -0.097604178 0.066895871 0.017295285 -1322.6307 0 1667700 -1322.6307 -1322.6307 0.0001794958 0.0012272886 -0.00034190025 -0.000346901 -1322.6307 0 1667800 -1322.6307 -1322.6307 -9.3332812e-07 2.6779746e-06 4.5402341e-07 -5.9319823e-06 -1322.6307 0 1667900 -1322.6307 -1322.6307 3.3661448e-09 9.0894318e-07 -1.2422901e-06 3.4344536e-07 -1322.6307 0 1668000 -1322.6307 -1322.6307 1.1667772e-07 -5.1696088e-09 2.0166515e-07 1.5353761e-07 -1322.6307 0 1668017 -1322.6307 -1322.6307 -3.5402168e-08 -1.9177466e-08 6.3372568e-08 -1.5040161e-07 -1322.6307 0 Loop time of 2.73171 on 1 procs for 1124 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.61173997 -1322.63067376 -1322.63067376 Force two-norm initial, final = 7.35784 1.75845e-10 Force max component initial, final = 5.66973 1.52196e-10 Final line search alpha, max atom move = 1 1.52196e-10 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.981 | 1.981 | 1.981 | 0.0 | 72.52 Neigh | 0.3369 | 0.3369 | 0.3369 | 0.0 | 12.33 Comm | 0.12643 | 0.12643 | 0.12643 | 0.0 | 4.63 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.01 Modify | 0.001456 | 0.001456 | 0.001456 | 0.0 | 0.05 Other | | 0.2856 | | | 10.45 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: 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 = 222 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 : 1668017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668017 -1322.1117 -1322.1117 2612.4993 -2379.0141 3058.2245 7158.2876 -1322.1117 0 1668100 -1322.1397 -1322.1397 49.524489 231.7787 -25.78272 -57.422507 -1322.1397 0 1668200 -1322.14 -1322.14 -4.9406942 1.8685345 -1.7665711 -14.924046 -1322.14 0 1668300 -1322.14 -1322.14 -3.0738428 -3.6605546 -2.1669882 -3.3939856 -1322.14 0 1668400 -1322.14 -1322.14 0.62516753 0.45765253 0.58476241 0.83308765 -1322.14 0 1668500 -1322.14 -1322.14 -0.12676657 0.12202113 -0.19739316 -0.30492768 -1322.14 0 1668600 -1322.14 -1322.14 -0.0029312399 -0.01012001 0.012689172 -0.011362882 -1322.14 0 1668700 -1322.14 -1322.14 -0.00064760204 -0.00087666265 -0.00045759605 -0.00060854742 -1322.14 0 1668800 -1322.14 -1322.14 -2.0844806e-08 -1.8005114e-08 9.0489122e-08 -1.3501843e-07 -1322.14 0 1668817 -1322.14 -1322.14 -4.0446498e-08 4.4702281e-08 -2.4451559e-08 -1.4159022e-07 -1322.14 0 Loop time of 1.81105 on 1 procs for 800 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 = -1322.1116743 -1322.14004196 -1322.14004196 Force two-norm initial, final = 8.53558 1.87414e-10 Force max component initial, final = 7.24553 1.43307e-10 Final line search alpha, max atom move = 1 1.43307e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3153 | 1.3153 | 1.3153 | 0.0 | 72.62 Neigh | 0.25434 | 0.25434 | 0.25434 | 0.0 | 14.04 Comm | 0.056693 | 0.056693 | 0.056693 | 0.0 | 3.13 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.06 Other | | 0.1835 | | | 10.13 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 = 165 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 : 1668817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668817 -1321.6189 -1321.6189 2630.2052 -1977.4393 2651.7925 7216.2625 -1321.6189 0 1668900 -1321.6469 -1321.6469 -18.567845 43.846642 -23.613713 -75.936465 -1321.6469 0 1669000 -1321.6474 -1321.6474 2.8021835 4.4872024 1.1130778 2.8062703 -1321.6474 0 1669100 -1321.6474 -1321.6474 15.252747 6.9715753 23.466819 15.319846 -1321.6474 0 1669200 -1321.6474 -1321.6474 1.1072736 4.0439543 3.0093285 -3.7314619 -1321.6474 0 1669300 -1321.6474 -1321.6474 -0.063516419 -0.017545416 -0.17788913 0.0048852862 -1321.6474 0 1669400 -1321.6474 -1321.6474 -0.042477793 0.032751231 -0.13160668 -0.02857793 -1321.6474 0 1669500 -1321.6474 -1321.6474 -0.014504655 -0.0014988687 -0.029285732 -0.012729363 -1321.6474 0 1669600 -1321.6474 -1321.6474 -4.8205663e-06 -2.4216796e-05 -2.2447279e-05 3.2202376e-05 -1321.6474 0 1669700 -1321.6474 -1321.6474 8.2772683e-08 9.9936059e-08 1.292469e-07 1.9135086e-08 -1321.6474 0 1669774 -1321.6474 -1321.6474 -2.7768092e-08 -3.823005e-08 -4.3508888e-08 -1.5653368e-09 -1321.6474 0 Loop time of 2.79216 on 1 procs for 957 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.61890427 -1321.64741734 -1321.64741734 Force two-norm initial, final = 8.34484 7.20658e-11 Force max component initial, final = 7.30605 4.40581e-11 Final line search alpha, max atom move = 1 4.40581e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1347 | 2.1347 | 2.1347 | 0.0 | 76.45 Neigh | 0.31477 | 0.31477 | 0.31477 | 0.0 | 11.27 Comm | 0.13423 | 0.13423 | 0.13423 | 0.0 | 4.81 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.05 Other | | 0.207 | | | 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: 59829 ave 59829 max 59829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59829 Ave neighs/atom = 515.767 Neighbor list builds = 131 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 : 1669774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669774 -1321.1861 -1321.1861 2304.3284 -1595.0665 2145.7089 6362.3427 -1321.1861 0 1669800 -1321.2063 -1321.2063 -77.2607 -281.31799 67.774066 -18.238173 -1321.2063 0 1669900 -1321.2086 -1321.2086 27.301013 49.590102 25.748555 6.5643806 -1321.2086 0 1670000 -1321.2086 -1321.2086 -2.3873001 -5.2395503 -20.781603 18.859253 -1321.2086 0 1670100 -1321.2086 -1321.2086 -2.4878254 -9.4178104 2.9935617 -1.0392274 -1321.2086 0 1670200 -1321.2086 -1321.2086 -0.912417 -1.4347978 -0.57985958 -0.72259366 -1321.2086 0 1670300 -1321.2086 -1321.2086 -0.29625209 -0.13977702 -0.87277485 0.12379558 -1321.2086 0 1670400 -1321.2086 -1321.2086 0.042876519 -0.12846133 0.24294455 0.014146339 -1321.2086 0 1670444 -1321.2086 -1321.2086 -0.23426843 -0.32992245 -0.33344866 -0.039434182 -1321.2086 0 Loop time of 1.61246 on 1 procs for 670 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.18605971 -1321.20864611 -1321.20864611 Force two-norm initial, final = 7.26721 0.00055715 Force max component initial, final = 6.44318 0.000337748 Final line search alpha, max atom move = 1 0.000337748 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0484 | 1.0484 | 1.0484 | 0.0 | 65.02 Neigh | 0.35767 | 0.35767 | 0.35767 | 0.0 | 22.18 Comm | 0.062392 | 0.062392 | 0.062392 | 0.0 | 3.87 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.05 Other | | 0.1429 | | | 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: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 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 : 1670444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670444 -1320.8422 -1320.8422 1889.5812 -1113.2182 1647.7357 5134.2261 -1320.8422 0 1670500 -1320.8562 -1320.8562 -136.23869 -299.44629 239.22616 -348.49594 -1320.8562 0 1670600 -1320.8568 -1320.8568 -21.174525 16.188854 -65.832233 -13.880196 -1320.8568 0 1670700 -1320.8568 -1320.8568 -1.1881886 -18.121209 10.931298 3.6253451 -1320.8568 0 1670800 -1320.8568 -1320.8568 0.30360358 0.30890831 0.18969046 0.41221196 -1320.8568 0 1670900 -1320.8568 -1320.8568 0.037572883 0.10373617 0.188632 -0.17964953 -1320.8568 0 1671000 -1320.8568 -1320.8568 -0.0064023455 -0.11839426 0.057921827 0.041265395 -1320.8568 0 1671100 -1320.8568 -1320.8568 -0.00055463357 -0.00052052851 -4.8911592e-05 -0.0010944606 -1320.8568 0 1671139 -1320.8568 -1320.8568 0.0001348342 -0.00020750979 0.00031987626 0.00029213614 -1320.8568 0 Loop time of 2.14502 on 1 procs for 695 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.84221252 -1320.85680622 -1320.85680622 Force two-norm initial, final = 5.79964 5.4092e-07 Force max component initial, final = 5.2007 3.24071e-07 Final line search alpha, max atom move = 1 3.24071e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5697 | 1.5697 | 1.5697 | 0.0 | 73.18 Neigh | 0.35639 | 0.35639 | 0.35639 | 0.0 | 16.61 Comm | 0.064739 | 0.064739 | 0.064739 | 0.0 | 3.02 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.04 Other | | 0.153 | | | 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: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 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 : 1671139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671139 -1320.6017 -1320.6017 1286.6191 -818.3868 1089.0621 3589.1819 -1320.6017 0 1671200 -1320.6087 -1320.6087 -9.4707178 162.23126 -177.82229 -12.821127 -1320.6087 0 1671300 -1320.6089 -1320.6089 3.4735423 15.9905 -10.048982 4.4791083 -1320.6089 0 1671400 -1320.6089 -1320.6089 2.2485742 2.2042351 7.8362534 -3.2947658 -1320.6089 0 1671500 -1320.6089 -1320.6089 -0.018298873 -0.13955259 -0.012760163 0.097416131 -1320.6089 0 1671600 -1320.6089 -1320.6089 0.052750878 0.020157098 0.052314248 0.085781287 -1320.6089 0 1671700 -1320.6089 -1320.6089 -0.015919866 -0.0086403665 -0.005633187 -0.033486045 -1320.6089 0 1671800 -1320.6089 -1320.6089 -0.0048032178 -0.009746701 -0.007015157 0.0023522046 -1320.6089 0 1671900 -1320.6089 -1320.6089 0.00072879522 0.00098609942 0.00053003007 0.00067025616 -1320.6089 0 1671929 -1320.6089 -1320.6089 -6.616109e-06 -4.627463e-05 3.6304448e-05 -9.8781455e-06 -1320.6089 0 Loop time of 1.5358 on 1 procs for 790 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 = -1320.60170658 -1320.60893197 -1320.60893197 Force two-norm initial, final = 4.0451 1.22878e-07 Force max component initial, final = 3.63636 4.68911e-08 Final line search alpha, max atom move = 1 4.68911e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1525 | 1.1525 | 1.1525 | 0.0 | 75.04 Neigh | 0.17343 | 0.17343 | 0.17343 | 0.0 | 11.29 Comm | 0.055269 | 0.055269 | 0.055269 | 0.0 | 3.60 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.07 Other | | 0.1533 | | | 9.98 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: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 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 : 1671929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671929 -1320.4717 -1320.4717 694.86088 -442.71528 573.52777 1953.7702 -1320.4717 0 1672000 -1320.4738 -1320.4738 2.3353212 0.77140736 10.075207 -3.8406505 -1320.4738 0 1672100 -1320.4738 -1320.4738 -6.6819636 -10.19312 -1.7289991 -8.123772 -1320.4738 0 1672200 -1320.4738 -1320.4738 0.10394219 0.93190348 1.5718913 -2.1919682 -1320.4738 0 1672287 -1320.4738 -1320.4738 -0.15036867 -0.078381249 -0.301857 -0.070867772 -1320.4738 0 Loop time of 1.0152 on 1 procs for 358 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.47166347 -1320.47383371 -1320.47383371 Force two-norm initial, final = 2.1961 0.000553755 Force max component initial, final = 1.97972 0.000305887 Final line search alpha, max atom move = 1 0.000305887 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7403 | 0.7403 | 0.7403 | 0.0 | 72.92 Neigh | 0.15963 | 0.15963 | 0.15963 | 0.0 | 15.72 Comm | 0.040577 | 0.040577 | 0.040577 | 0.0 | 4.00 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.05 Other | | 0.07414 | | | 7.30 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: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 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 : 1672287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672287 -1320.4545 -1320.4545 157.94241 -42.870421 168.38543 348.31222 -1320.4545 0 1672300 -1320.4546 -1320.4546 -111.42836 -79.285209 -141.22924 -113.77063 -1320.4546 0 1672400 -1320.4546 -1320.4546 -0.80695488 -8.4545903 -0.77678335 6.810509 -1320.4546 0 1672500 -1320.4546 -1320.4546 -0.33726695 -0.83939664 -0.14764808 -0.024756123 -1320.4546 0 1672600 -1320.4546 -1320.4546 0.0045346345 0.048898366 -0.0023348577 -0.032959605 -1320.4546 0 1672637 -1320.4546 -1320.4546 0.031734171 0.021054241 0.031840744 0.042307528 -1320.4546 0 Loop time of 0.623667 on 1 procs for 350 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 = -1320.45451079 -1320.45456961 -1320.45456961 Force two-norm initial, final = 0.40564 6.85826e-05 Force max component initial, final = 0.352966 4.28728e-05 Final line search alpha, max atom move = 1 4.28728e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49734 | 0.49734 | 0.49734 | 0.0 | 79.75 Neigh | 0.041706 | 0.041706 | 0.041706 | 0.0 | 6.69 Comm | 0.022549 | 0.022549 | 0.022549 | 0.0 | 3.62 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.08 Other | | 0.06146 | | | 9.85 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 1672637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672637 -1320.5506 -1320.5506 -536.54901 210.26735 -418.32545 -1401.5889 -1320.5506 0 1672700 -1320.5517 -1320.5517 42.618073 120.35152 12.029083 -4.5263805 -1320.5517 0 1672800 -1320.5517 -1320.5517 6.4692083 6.5200851 3.8650199 9.02252 -1320.5517 0 1672900 -1320.5517 -1320.5517 -0.019802223 -3.966905 3.4505596 0.4569387 -1320.5517 0 1673000 -1320.5517 -1320.5517 1.2480842 3.2594237 -0.77913966 1.2639685 -1320.5517 0 1673100 -1320.5517 -1320.5517 0.070501583 0.28216403 -0.11329094 0.042631661 -1320.5517 0 1673200 -1320.5517 -1320.5517 0.10175624 0.16944561 0.025821742 0.11000136 -1320.5517 0 1673287 -1320.5517 -1320.5517 0.029496396 0.12103918 -0.048187329 0.015637338 -1320.5517 0 Loop time of 2.30172 on 1 procs for 650 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.55063384 -1320.55171199 -1320.55171199 Force two-norm initial, final = 1.5532 0.000144918 Force max component initial, final = 1.42034 0.00012265 Final line search alpha, max atom move = 1 0.00012265 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.713 | 1.713 | 1.713 | 0.0 | 74.42 Neigh | 0.31514 | 0.31514 | 0.31514 | 0.0 | 13.69 Comm | 0.06983 | 0.06983 | 0.06983 | 0.0 | 3.03 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.04 Other | | 0.2028 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673287 -1320.7584 -1320.7584 -1024.1537 682.90131 -859.89097 -2895.4714 -1320.7584 0 1673300 -1320.7625 -1320.7625 180.00854 207.26837 375.17137 -42.414138 -1320.7625 0 1673400 -1320.7634 -1320.7634 -34.792664 -103.20571 -88.065822 86.893536 -1320.7634 0 1673500 -1320.7634 -1320.7634 4.1574556 8.1014701 1.3436741 3.0272227 -1320.7634 0 1673600 -1320.7634 -1320.7634 -1.2621079 -1.9048329 -0.20546098 -1.6760299 -1320.7634 0 1673700 -1320.7634 -1320.7634 -0.10112805 -0.084326238 -0.18638215 -0.032675759 -1320.7634 0 1673800 -1320.7634 -1320.7634 -0.0027857027 -0.010546224 0.010025298 -0.0078361815 -1320.7634 0 1673879 -1320.7634 -1320.7634 0.00077660378 0.00058671656 0.001262287 0.00048080782 -1320.7634 0 Loop time of 1.60803 on 1 procs for 592 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 = -1320.75841634 -1320.76336998 -1320.76336998 Force two-norm initial, final = 3.26088 1.49539e-06 Force max component initial, final = 2.93403 1.27897e-06 Final line search alpha, max atom move = 1 1.27897e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1295 | 1.1295 | 1.1295 | 0.0 | 70.24 Neigh | 0.29265 | 0.29265 | 0.29265 | 0.0 | 18.20 Comm | 0.043277 | 0.043277 | 0.043277 | 0.0 | 2.69 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.05 Other | | 0.1417 | | | 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673879 -1321.0718 -1321.0718 -1535.1586 1013.0957 -1321.5992 -4296.9723 -1321.0718 0 1673900 -1321.0816 -1321.0816 -808.52209 -360.03524 -1110.9116 -954.61947 -1321.0816 0 1674000 -1321.0829 -1321.0829 -67.750596 -138.9775 -78.58035 14.306061 -1321.0829 0 1674100 -1321.083 -1321.083 -10.878427 -23.68743 -22.976927 14.029074 -1321.083 0 1674200 -1321.083 -1321.083 -0.69951118 -3.2062142 -2.5455552 3.6532358 -1321.083 0 1674300 -1321.083 -1321.083 -0.2998983 -0.15813089 -0.53535811 -0.2062059 -1321.083 0 1674400 -1321.083 -1321.083 0.54733033 0.097060304 0.80747152 0.73745917 -1321.083 0 1674500 -1321.083 -1321.083 -0.068088281 -0.066556696 -0.022100325 -0.11560782 -1321.083 0 1674600 -1321.083 -1321.083 -0.039150649 -0.30722359 0.48582497 -0.29605332 -1321.083 0 1674700 -1321.083 -1321.083 0.00076828493 0.00051554168 0.0047136641 -0.002924351 -1321.083 0 1674707 -1321.083 -1321.083 -0.00051978093 -0.001527101 -0.00072795947 0.00069571767 -1321.083 0 Loop time of 2.60443 on 1 procs for 828 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 = -1321.07177949 -1321.08295976 -1321.08295976 Force two-norm initial, final = 4.85364 3.30575e-06 Force max component initial, final = 4.3537 1.54691e-06 Final line search alpha, max atom move = 1 1.54691e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9053 | 1.9053 | 1.9053 | 0.0 | 73.16 Neigh | 0.35525 | 0.35525 | 0.35525 | 0.0 | 13.64 Comm | 0.10984 | 0.10984 | 0.10984 | 0.0 | 4.22 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.04 Other | | 0.2327 | | | 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: 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 = 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 : 1674707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674707 -1321.4779 -1321.4779 -2015.1725 1279.1017 -1792.0233 -5532.5959 -1321.4779 0 1674800 -1321.4964 -1321.4964 -145.91525 -224.34419 -320.91645 107.51488 -1321.4964 0 1674900 -1321.4966 -1321.4966 -27.638736 3.8707255 24.788249 -111.57518 -1321.4966 0 1675000 -1321.4967 -1321.4967 3.2799114 1.2488729 -5.7431434 14.334005 -1321.4967 0 1675100 -1321.4967 -1321.4967 -0.98736471 1.6193867 -0.21071375 -4.3707671 -1321.4967 0 1675200 -1321.4967 -1321.4967 0.20972952 0.16274464 -0.059877731 0.52632166 -1321.4967 0 1675300 -1321.4967 -1321.4967 0.010336179 -0.33422044 0.089674087 0.27555488 -1321.4967 0 1675400 -1321.4967 -1321.4967 0.069676715 0.15477948 0.042565103 0.011685567 -1321.4967 0 1675500 -1321.4967 -1321.4967 -0.00064164906 -0.00031922736 0.0014992923 -0.0031050121 -1321.4967 0 1675600 -1321.4967 -1321.4967 2.3725347e-05 0.00065833153 -0.00013148033 -0.00045567516 -1321.4967 0 1675700 -1321.4967 -1321.4967 -9.0022489e-08 7.4289748e-07 -1.325334e-07 -8.8043155e-07 -1321.4967 0 1675800 -1321.4967 -1321.4967 1.2288306e-07 1.0803691e-07 1.2415895e-07 1.3645331e-07 -1321.4967 0 1675893 -1321.4967 -1321.4967 -3.0783389e-08 2.8642614e-08 -6.5492257e-08 -5.5500526e-08 -1321.4967 0 Loop time of 2.16774 on 1 procs for 1186 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 = -1321.4779384 -1321.49665774 -1321.49665774 Force two-norm initial, final = 6.26709 9.27052e-11 Force max component initial, final = 5.60467 6.63333e-11 Final line search alpha, max atom move = 1 6.63333e-11 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6662 | 1.6662 | 1.6662 | 0.0 | 76.87 Neigh | 0.19871 | 0.19871 | 0.19871 | 0.0 | 9.17 Comm | 0.099937 | 0.099937 | 0.099937 | 0.0 | 4.61 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.07 Other | | 0.2012 | | | 9.28 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: 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 = 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 : 1675893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675893 -1321.9533 -1321.9533 -2233.5923 1677.588 -2187.3595 -6191.0054 -1321.9533 0 1675900 -1321.9703 -1321.9703 208.18951 -84.922749 243.3785 466.11277 -1321.9703 0 1676000 -1321.9781 -1321.9781 -115.66342 -309.42431 -50.798882 13.232943 -1321.9781 0 1676100 -1321.9783 -1321.9783 -15.505829 26.584304 -20.05997 -53.041821 -1321.9783 0 1676200 -1321.9783 -1321.9783 10.771031 -11.333924 21.481803 22.165216 -1321.9783 0 1676300 -1321.9783 -1321.9783 0.21042048 0.30336182 0.50388627 -0.17598666 -1321.9783 0 1676400 -1321.9783 -1321.9783 -0.15311529 -0.16564721 -0.20268142 -0.091017254 -1321.9783 0 1676500 -1321.9783 -1321.9783 -0.4332565 -1.1029842 -0.1813416 -0.015443662 -1321.9783 0 1676600 -1321.9783 -1321.9783 -0.015085929 -0.13723978 0.098505408 -0.0065234178 -1321.9783 0 1676700 -1321.9783 -1321.9783 0.0016437115 0.0029758334 0.007950486 -0.0059951847 -1321.9783 0 1676800 -1321.9783 -1321.9783 3.2316734e-05 -0.0011403692 9.2923583e-05 0.0011443958 -1321.9783 0 1676900 -1321.9783 -1321.9783 -4.324012e-05 -2.743444e-05 -3.0174286e-05 -7.2111633e-05 -1321.9783 0 1677000 -1321.9783 -1321.9783 -1.0725231e-05 -9.1079127e-06 -1.5393274e-05 -7.6745061e-06 -1321.9783 0 Loop time of 3.17946 on 1 procs for 1107 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.95328031 -1321.97831594 -1321.97831594 Force two-norm initial, final = 7.13772 1.97597e-08 Force max component initial, final = 6.27023 1.55874e-08 Final line search alpha, max atom move = 1 1.55874e-08 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3265 | 2.3265 | 2.3265 | 0.0 | 73.17 Neigh | 0.41559 | 0.41559 | 0.41559 | 0.0 | 13.07 Comm | 0.15679 | 0.15679 | 0.15679 | 0.0 | 4.93 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0053194 | 0.0053194 | 0.0053194 | 0.0 | 0.17 Other | | 0.275 | | | 8.65 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: 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 = 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 : 1677000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677000 -1322.4543 -1322.4543 -2358.8494 2033.1183 -2610.603 -6499.0636 -1322.4543 0 1677100 -1322.4811 -1322.4811 -119.7055 -26.804599 -108.77074 -223.54115 -1322.4811 0 1677200 -1322.4815 -1322.4815 0.088426633 2.1772003 -19.602555 17.690634 -1322.4815 0 1677300 -1322.4815 -1322.4815 -0.26347438 -0.53192373 -1.0593545 0.80085512 -1322.4815 0 1677400 -1322.4815 -1322.4815 0.32890528 0.29443237 0.28264025 0.40964321 -1322.4815 0 1677499 -1322.4815 -1322.4815 -0.098207774 -0.05484836 -0.17540237 -0.06437259 -1322.4815 0 Loop time of 1.95062 on 1 procs for 499 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.45430981 -1322.48149109 -1322.48149109 Force two-norm initial, final = 7.66093 0.000242245 Force max component initial, final = 6.58057 0.000177575 Final line search alpha, max atom move = 1 0.000177575 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3722 | 1.3722 | 1.3722 | 0.0 | 70.35 Neigh | 0.34472 | 0.34472 | 0.34472 | 0.0 | 17.67 Comm | 0.085498 | 0.085498 | 0.085498 | 0.0 | 4.38 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.00 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.03 Other | | 0.1474 | | | 7.56 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 = 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 : 1677499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677499 -1322.9078 -1322.9078 -2078.5283 2451.1124 -2912.7349 -5773.9625 -1322.9078 0 1677500 -1322.9092 -1322.9092 1240.7198 2367.4926 637.40918 717.2578 -1322.9092 0 1677600 -1322.9295 -1322.9295 -116.26771 -65.842787 -184.51849 -98.441848 -1322.9295 0 1677700 -1322.9296 -1322.9296 -20.820239 -14.730066 -23.897029 -23.833621 -1322.9296 0 1677800 -1322.9296 -1322.9296 7.2524583 7.4017204 25.854217 -11.498563 -1322.9296 0 1677900 -1322.9296 -1322.9296 0.13904629 0.45095809 0.30440946 -0.33822868 -1322.9296 0 1678000 -1322.9296 -1322.9296 -0.11839785 -0.074989163 -0.081430845 -0.19877354 -1322.9296 0 1678100 -1322.9296 -1322.9296 0.046128415 0.19432063 -0.069449347 0.013513964 -1322.9296 0 1678150 -1322.9296 -1322.9296 0.042813864 0.077485471 0.069868559 -0.018912439 -1322.9296 0 Loop time of 1.76401 on 1 procs for 651 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.90779372 -1322.92960298 -1322.92960298 Force two-norm initial, final = 7.23517 0.000112913 Force max component initial, final = 5.84486 7.84031e-05 Final line search alpha, max atom move = 1 7.84031e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2371 | 1.2371 | 1.2371 | 0.0 | 70.13 Neigh | 0.30851 | 0.30851 | 0.30851 | 0.0 | 17.49 Comm | 0.063811 | 0.063811 | 0.063811 | 0.0 | 3.62 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.05 Other | | 0.1536 | | | 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: 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 = 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 : 1678150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678150 -1323.2058 -1323.2058 -1336.266 2795.3307 -3062.9553 -3741.1733 -1323.2058 0 1678200 -1323.215 -1323.215 53.317965 58.321399 121.23678 -19.604286 -1323.215 0 1678300 -1323.2154 -1323.2154 26.698013 35.160591 23.373877 21.55957 -1323.2154 0 1678400 -1323.2154 -1323.2154 -1.0836793 -2.1560663 5.8051738 -6.9001455 -1323.2154 0 1678500 -1323.2154 -1323.2154 2.9322834 2.7691657 2.141163 3.8865217 -1323.2154 0 1678600 -1323.2154 -1323.2154 0.31477057 0.45401213 0.25406304 0.23623654 -1323.2154 0 1678700 -1323.2154 -1323.2154 -0.003782958 0.0055632335 0.016811079 -0.033723186 -1323.2154 0 1678800 -1323.2154 -1323.2154 -0.00010572891 -7.5340602e-05 0.00040799118 -0.0006498373 -1323.2154 0 1678900 -1323.2154 -1323.2154 -1.1915216e-06 2.5307577e-06 -6.3895855e-06 2.84263e-07 -1323.2154 0 1679000 -1323.2154 -1323.2154 2.3852841e-08 3.6120658e-08 1.4588756e-09 3.397899e-08 -1323.2154 0 1679023 -1323.2154 -1323.2154 -5.9938661e-08 6.0227477e-08 -7.404936e-08 -1.659941e-07 -1323.2154 0 Loop time of 1.6941 on 1 procs for 873 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 = -1323.20580781 -1323.21537739 -1323.21537739 Force two-norm initial, final = 5.77668 2.04116e-10 Force max component initial, final = 3.78629 1.68004e-10 Final line search alpha, max atom move = 1 1.68004e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2364 | 1.2364 | 1.2364 | 0.0 | 72.98 Neigh | 0.23916 | 0.23916 | 0.23916 | 0.0 | 14.12 Comm | 0.052808 | 0.052808 | 0.052808 | 0.0 | 3.12 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.06 Other | | 0.1645 | | | 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: 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 = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679023 -1323.2219 -1323.2219 1.3565135 3106.1036 -2947.9212 -154.11285 -1323.2219 0 1679100 -1323.2226 -1323.2226 0.96711812 0.65220047 2.1210387 0.12811519 -1323.2226 0 1679200 -1323.2226 -1323.2226 0.027638358 -0.032418772 -0.10109711 0.21643095 -1323.2226 0 1679291 -1323.2226 -1323.2226 -0.069719098 -0.10648551 -0.022027232 -0.080644547 -1323.2226 0 Loop time of 0.479808 on 1 procs for 268 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 = -1323.22193327 -1323.22263922 -1323.22263922 Force two-norm initial, final = 4.33645 0.00014284 Force max component initial, final = 3.14313 0.00010773 Final line search alpha, max atom move = 1 0.00010773 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35977 | 0.35977 | 0.35977 | 0.0 | 74.98 Neigh | 0.057509 | 0.057509 | 0.057509 | 0.0 | 11.99 Comm | 0.018314 | 0.018314 | 0.018314 | 0.0 | 3.82 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.07 Other | | 0.04385 | | | 9.14 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: 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 = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679291 -1322.8626 -1322.8626 1758.4491 3123.3618 -2576.4178 4728.4032 -1322.8626 0 1679300 -1322.8726 -1322.8726 -688.86117 1610.3271 -1229.2954 -2447.6153 -1322.8726 0 1679400 -1322.8761 -1322.8761 0.13033305 97.264412 154.56392 -251.43734 -1322.8761 0 1679500 -1322.8762 -1322.8762 -4.6320687 -7.4776767 0.76240147 -7.180931 -1322.8762 0 1679600 -1322.8762 -1322.8762 0.60599265 6.1324139 0.77680359 -5.0912396 -1322.8762 0 1679700 -1322.8762 -1322.8762 -0.15132928 -0.2255404 -0.48206714 0.25361971 -1322.8762 0 1679800 -1322.8762 -1322.8762 0.21136438 0.11628915 0.24402591 0.27377809 -1322.8762 0 1679900 -1322.8762 -1322.8762 -0.0041851172 -0.0042731123 -0.0027247017 -0.0055575377 -1322.8762 0 1680000 -1322.8762 -1322.8762 -3.4858085e-07 -1.5964162e-05 1.5112715e-05 -1.9429606e-07 -1322.8762 0 1680071 -1322.8762 -1322.8762 -1.3689938e-07 -1.2721258e-06 1.9287412e-06 -1.0673135e-06 -1322.8762 0 Loop time of 1.61989 on 1 procs for 780 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.86255653 -1322.8762297 -1322.8762297 Force two-norm initial, final = 6.47832 2.60813e-09 Force max component initial, final = 4.78477 1.95246e-09 Final line search alpha, max atom move = 1 1.95246e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2277 | 1.2277 | 1.2277 | 0.0 | 75.79 Neigh | 0.18945 | 0.18945 | 0.18945 | 0.0 | 11.70 Comm | 0.066785 | 0.066785 | 0.066785 | 0.0 | 4.12 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.06 Other | | 0.1348 | | | 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: 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 = 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 : 1680071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680071 -1322.1359 -1322.1359 3591.8399 2821.2443 -1981.9066 9936.1819 -1322.1359 0 1680100 -1322.1861 -1322.1861 -957.82261 -1147.0048 -1064.1718 -662.29125 -1322.1861 0 1680200 -1322.1908 -1322.1908 237.48003 310.61968 179.35862 222.46179 -1322.1908 0 1680300 -1322.1909 -1322.1909 -6.8791223 -18.526939 3.9739142 -6.0843416 -1322.1909 0 1680400 -1322.1909 -1322.1909 1.4724875 2.9329248 5.3246492 -3.8401114 -1322.1909 0 1680500 -1322.1909 -1322.1909 -0.29989457 0.23483703 0.79319431 -1.927715 -1322.1909 0 1680600 -1322.1909 -1322.1909 -0.32482381 -0.21532152 -1.5644932 0.80534326 -1322.1909 0 1680700 -1322.1909 -1322.1909 0.26848918 0.64136166 0.055604526 0.10850134 -1322.1909 0 1680800 -1322.1909 -1322.1909 -0.08143492 -0.1873188 -0.10713257 0.05014661 -1322.1909 0 1680900 -1322.1909 -1322.1909 -0.0002407609 -0.006262739 0.00038391669 0.0051565397 -1322.1909 0 1681000 -1322.1909 -1322.1909 -2.0742998e-05 -1.6092244e-05 4.0234627e-06 -5.0160213e-05 -1322.1909 0 1681034 -1322.1909 -1322.1909 -0.00019350384 -0.00028301665 -0.00017758451 -0.00011991035 -1322.1909 0 Loop time of 1.83789 on 1 procs for 963 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.13591321 -1322.19088757 -1322.19088757 Force two-norm initial, final = 11.1046 3.62374e-07 Force max component initial, final = 10.0563 2.86525e-07 Final line search alpha, max atom move = 1 2.86525e-07 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4217 | 1.4217 | 1.4217 | 0.0 | 77.36 Neigh | 0.18705 | 0.18705 | 0.18705 | 0.0 | 10.18 Comm | 0.06123 | 0.06123 | 0.06123 | 0.0 | 3.33 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.02 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.06 Other | | 0.1664 | | | 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: 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 = 183 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 : 1681034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681034 -1321.1588 -1321.1588 5029.7704 2223.998 -1330.5193 14195.832 -1321.1588 0 1681100 -1321.2608 -1321.2608 -1061.2628 -831.14679 -1515.6382 -837.0036 -1321.2608 0 1681200 -1321.2638 -1321.2638 -6.7684553 -30.877546 9.3353117 1.2368681 -1321.2638 0 1681300 -1321.2638 -1321.2638 3.1360797 -0.48055163 13.306136 -3.4173448 -1321.2638 0 1681400 -1321.2638 -1321.2638 -2.1327722 -5.8989498 2.0553566 -2.5547233 -1321.2638 0 1681500 -1321.2638 -1321.2638 1.6721027 4.0197955 8.2989349 -7.3024223 -1321.2638 0 1681600 -1321.2638 -1321.2638 -0.0028078406 -0.2158655 0.46503554 -0.25759356 -1321.2638 0 1681700 -1321.2638 -1321.2638 0.0013461343 -0.0068923539 -0.0791673 0.090098057 -1321.2638 0 1681730 -1321.2638 -1321.2638 -0.0032173217 -0.0013311124 -0.021273883 0.012953031 -1321.2638 0 Loop time of 1.3701 on 1 procs for 696 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 = -1321.15884954 -1321.26379843 -1321.26379843 Force two-norm initial, final = 15.2789 3.75244e-05 Force max component initial, final = 14.3724 2.15501e-05 Final line search alpha, max atom move = 1 2.15501e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88474 | 0.88474 | 0.88474 | 0.0 | 64.57 Neigh | 0.32134 | 0.32134 | 0.32134 | 0.0 | 23.45 Comm | 0.058899 | 0.058899 | 0.058899 | 0.0 | 4.30 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.06 Other | | 0.1041 | | | 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: 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 = 242 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 : 1681730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681730 -1320.0832 -1320.0832 5817.4529 1476.8479 -786.51816 16762.029 -1320.0832 0 1681800 -1320.2192 -1320.2192 -2209.9649 -4307.397 -1372.8938 -949.60391 -1320.2192 0 1681900 -1320.2219 -1320.2219 43.924169 23.035601 11.265597 97.47131 -1320.2219 0 1682000 -1320.222 -1320.222 4.8801516 4.8665955 4.8794099 4.8944494 -1320.222 0 1682100 -1320.222 -1320.222 7.0245427 21.102512 -0.65950762 0.63062416 -1320.222 0 1682200 -1320.222 -1320.222 0.22589926 -0.18975876 -0.94755311 1.8150096 -1320.222 0 1682300 -1320.222 -1320.222 0.48467155 1.0880718 0.80120975 -0.43526687 -1320.222 0 1682400 -1320.222 -1320.222 0.059034637 0.097578428 0.018645451 0.060880032 -1320.222 0 1682500 -1320.222 -1320.222 -1.4208996e-05 -0.00057968588 -2.5772895e-05 0.00056283179 -1320.222 0 1682585 -1320.222 -1320.222 5.7733461e-05 6.3676686e-05 4.7479492e-05 6.2044206e-05 -1320.222 0 Loop time of 2.12605 on 1 procs for 855 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.0831762 -1320.2219898 -1320.2219898 Force two-norm initial, final = 17.8356 1.39296e-07 Force max component initial, final = 16.9787 6.45431e-08 Final line search alpha, max atom move = 1 6.45431e-08 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6201 | 1.6201 | 1.6201 | 0.0 | 76.20 Neigh | 0.23947 | 0.23947 | 0.23947 | 0.0 | 11.26 Comm | 0.1161 | 0.1161 | 0.1161 | 0.0 | 5.46 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.05 Other | | 0.1492 | | | 7.02 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: 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 = 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 : 1682585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682585 -1319.0228 -1319.0228 5917.5392 646.05185 -399.92704 17506.493 -1319.0228 0 1682600 -1319.1492 -1319.1492 -749.4757 -131.59958 -871.4011 -1245.4264 -1319.1492 0 1682700 -1319.1697 -1319.1697 23.738348 -7.524628 27.246777 51.492895 -1319.1697 0 1682800 -1319.1701 -1319.1701 -2.7685004 -56.283047 22.746489 25.231057 -1319.1701 0 1682900 -1319.1702 -1319.1702 -3.4864413 -6.8613789 2.7077253 -6.3056702 -1319.1702 0 1683000 -1319.1702 -1319.1702 -0.32548647 -3.9877431 -4.4070994 7.4183831 -1319.1702 0 1683100 -1319.1702 -1319.1702 0.39204647 -1.5190188 2.1921742 0.502984 -1319.1702 0 1683200 -1319.1702 -1319.1702 -0.3169333 -0.18126014 -0.50328513 -0.26625463 -1319.1702 0 1683300 -1319.1702 -1319.1702 0.00053521619 0.00054513469 0.00044720157 0.00061331229 -1319.1702 0 1683332 -1319.1702 -1319.1702 -9.5919113e-07 3.9269755e-05 -2.3476109e-05 -1.8671219e-05 -1319.1702 0 Loop time of 1.63833 on 1 procs for 747 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.02283163 -1319.17017605 -1319.17017605 Force two-norm initial, final = 18.548 4.19625e-07 Force max component initial, final = 17.7428 8.15742e-08 Final line search alpha, max atom move = 1 8.15742e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1529 | 1.1529 | 1.1529 | 0.0 | 70.37 Neigh | 0.30097 | 0.30097 | 0.30097 | 0.0 | 18.37 Comm | 0.057524 | 0.057524 | 0.057524 | 0.0 | 3.51 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0014381 | 0.0014381 | 0.0014381 | 0.0 | 0.09 Other | | 0.1253 | | | 7.65 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 = 246 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 : 1683332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683332 -1318.0416 -1318.0416 5650.8507 55.193811 -138.49341 17035.852 -1318.0416 0 1683400 -1318.175 -1318.175 -369.96452 -263.80078 -495.20622 -350.88656 -1318.175 0 1683500 -1318.1783 -1318.1783 -23.797043 -20.581977 25.672504 -76.481657 -1318.1783 0 1683600 -1318.1784 -1318.1784 4.4713805 -6.73035 5.494226 14.650266 -1318.1784 0 1683700 -1318.1784 -1318.1784 4.2190872 3.8417158 3.7930683 5.0224773 -1318.1784 0 1683800 -1318.1784 -1318.1784 -1.0216822 -0.66771303 -1.1362075 -1.2611259 -1318.1784 0 1683900 -1318.1784 -1318.1784 0.071286085 -0.054331646 0.048828148 0.21936175 -1318.1784 0 1683933 -1318.1784 -1318.1784 0.0052389185 -0.052608212 0.047721589 0.020603378 -1318.1784 0 Loop time of 1.16159 on 1 procs for 601 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.04160931 -1318.17839675 -1318.17839675 Force two-norm initial, final = 18.0181 0.000119386 Force max component initial, final = 17.2763 5.3389e-05 Final line search alpha, max atom move = 1 5.3389e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77896 | 0.77896 | 0.77896 | 0.0 | 67.06 Neigh | 0.246 | 0.246 | 0.246 | 0.0 | 21.18 Comm | 0.046048 | 0.046048 | 0.046048 | 0.0 | 3.96 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.06 Other | | 0.08968 | | | 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: 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 = 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 : 1683933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683933 -1317.1667 -1317.1667 5133.0099 -298.83285 -38.117942 15735.98 -1317.1667 0 1684000 -1317.2784 -1317.2784 -685.12128 -1176.6201 -178.8986 -699.84514 -1317.2784 0 1684100 -1317.2824 -1317.2824 -48.919595 36.303841 -154.75058 -28.312046 -1317.2824 0 1684200 -1317.2824 -1317.2824 -1.3152715 -0.16191047 2.1562042 -5.9401082 -1317.2824 0 1684300 -1317.2824 -1317.2824 0.83134356 0.75395611 0.71879239 1.0212822 -1317.2824 0 1684400 -1317.2824 -1317.2824 -0.11907671 -0.27816396 -0.11221116 0.033144978 -1317.2824 0 1684500 -1317.2824 -1317.2824 0.00091002956 -0.014397223 0.0011037222 0.01602359 -1317.2824 0 1684501 -1317.2824 -1317.2824 0.0079764642 7.6798132e-05 0.025693427 -0.0018408328 -1317.2824 0 Loop time of 1.76616 on 1 procs for 568 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.16668419 -1317.28244685 -1317.28244685 Force two-norm initial, final = 16.6349 2.62958e-05 Force max component initial, final = 15.9677 2.6085e-05 Final line search alpha, max atom move = 1 2.6085e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2105 | 1.2105 | 1.2105 | 0.0 | 68.54 Neigh | 0.31751 | 0.31751 | 0.31751 | 0.0 | 17.98 Comm | 0.063624 | 0.063624 | 0.063624 | 0.0 | 3.60 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.04 Other | | 0.1737 | | | 9.83 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: 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 = 190 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 : 1684501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684501 -1316.4064 -1316.4064 4588.8847 -455.87461 64.668959 14157.86 -1316.4064 0 1684600 -1316.4981 -1316.4981 -92.979386 -290.46676 51.179776 -39.651177 -1316.4981 0 1684700 -1316.4989 -1316.4989 -11.879665 -17.22869 -17.047696 -1.3626087 -1316.4989 0 1684800 -1316.499 -1316.499 3.4040883 7.4867967 1.0585906 1.6668775 -1316.499 0 1684900 -1316.499 -1316.499 -1.9555189 -6.4932438 3.6058143 -2.9791272 -1316.499 0 1685000 -1316.499 -1316.499 -0.35154808 -0.092115122 -0.75413449 -0.20839465 -1316.499 0 1685100 -1316.499 -1316.499 0.0046257641 -0.0048056158 0.0096169357 0.0090659722 -1316.499 0 1685110 -1316.499 -1316.499 0.0001586746 -0.00013845196 -0.0012278938 0.0018423695 -1316.499 0 Loop time of 2.37955 on 1 procs for 609 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.40635373 -1316.49900339 -1316.49900339 Force two-norm initial, final = 14.9527 5.49419e-06 Force max component initial, final = 14.3745 1.87054e-06 Final line search alpha, max atom move = 1 1.87054e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5043 | 1.5043 | 1.5043 | 0.0 | 63.22 Neigh | 0.5151 | 0.5151 | 0.5151 | 0.0 | 21.65 Comm | 0.1285 | 0.1285 | 0.1285 | 0.0 | 5.40 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.03 Other | | 0.2307 | | | 9.70 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 = 234 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 : 1685110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685110 -1315.7622 -1315.7622 3848.7719 -645.87293 87.321174 12104.867 -1315.7622 0 1685200 -1315.8306 -1315.8306 -21.095302 -4.2759704 30.659325 -89.669259 -1315.8306 0 1685300 -1315.8311 -1315.8311 99.013274 -30.731791 165.22864 162.54297 -1315.8311 0 1685400 -1315.8312 -1315.8312 3.3894519 1.4911432 2.4439133 6.2332992 -1315.8312 0 1685500 -1315.8312 -1315.8312 2.7709392 2.7022023 5.6879684 -0.077353116 -1315.8312 0 1685600 -1315.8312 -1315.8312 0.001120864 0.36124559 0.065897233 -0.42378024 -1315.8312 0 1685659 -1315.8312 -1315.8312 -0.053471905 -0.010815334 -0.058477713 -0.091122669 -1315.8312 0 Loop time of 1.28769 on 1 procs for 549 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 = -1315.76220201 -1315.83117396 -1315.83117396 Force two-norm initial, final = 12.7979 0.000111658 Force max component initial, final = 12.2966 9.25658e-05 Final line search alpha, max atom move = 1 9.25658e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80879 | 0.80879 | 0.80879 | 0.0 | 62.81 Neigh | 0.3194 | 0.3194 | 0.3194 | 0.0 | 24.80 Comm | 0.043812 | 0.043812 | 0.043812 | 0.0 | 3.40 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.05 Other | | 0.1149 | | | 8.93 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: 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 = 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 : 1685659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685659 -1315.2269 -1315.2269 3152.1778 -716.77965 50.54714 10122.766 -1315.2269 0 1685700 -1315.2731 -1315.2731 -337.03893 -874.81228 451.73974 -588.04423 -1315.2731 0 1685800 -1315.2757 -1315.2757 3.9171862 -1.2497102 14.065059 -1.0637904 -1315.2757 0 1685900 -1315.2757 -1315.2757 4.0323962 -10.883292 27.128184 -4.1477027 -1315.2757 0 1686000 -1315.2757 -1315.2757 -0.9114347 -0.92000588 -0.74662082 -1.0676774 -1315.2757 0 1686100 -1315.2757 -1315.2757 1.1507877 1.3777857 0.94080674 1.1337706 -1315.2757 0 1686200 -1315.2757 -1315.2757 -0.86708317 -0.17666777 -1.5865552 -0.83802655 -1315.2757 0 1686300 -1315.2757 -1315.2757 -0.0062786161 0.005626396 -0.012201122 -0.012261122 -1315.2757 0 1686338 -1315.2757 -1315.2757 -0.0065861435 -0.017387407 0.0066284765 -0.0089995004 -1315.2757 0 Loop time of 1.29814 on 1 procs for 679 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.22694049 -1315.27574716 -1315.27574716 Force two-norm initial, final = 10.7104 2.21491e-05 Force max component initial, final = 10.2879 1.76788e-05 Final line search alpha, max atom move = 1 1.76788e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92844 | 0.92844 | 0.92844 | 0.0 | 71.52 Neigh | 0.19538 | 0.19538 | 0.19538 | 0.0 | 15.05 Comm | 0.048064 | 0.048064 | 0.048064 | 0.0 | 3.70 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.07 Other | | 0.1252 | | | 9.64 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: 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 = 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 : 1686338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686338 -1314.7957 -1314.7957 2576.0271 -599.67048 103.45038 8224.3013 -1314.7957 0 1686400 -1314.8272 -1314.8272 -26.849917 -53.776859 36.634958 -63.407851 -1314.8272 0 1686500 -1314.8282 -1314.8282 11.55779 -9.7835587 26.100568 18.356361 -1314.8282 0 1686600 -1314.8282 -1314.8282 -2.1206108 -1.2774883 -3.1012251 -1.983119 -1314.8282 0 1686700 -1314.8282 -1314.8282 -4.7065163 -1.9637293 -7.3330332 -4.8227866 -1314.8282 0 1686800 -1314.8282 -1314.8282 -0.039327157 0.12591255 -0.097667648 -0.14622637 -1314.8282 0 1686900 -1314.8282 -1314.8282 -0.0022210805 0.0047638971 -0.0090727481 -0.0023543904 -1314.8282 0 1687000 -1314.8282 -1314.8282 -3.5553976e-05 -3.3371403e-05 -2.46993e-05 -4.8591226e-05 -1314.8282 0 1687100 -1314.8282 -1314.8282 1.1235044e-08 -4.7553531e-07 -4.2115362e-08 5.5135581e-07 -1314.8282 0 1687145 -1314.8282 -1314.8282 4.5206141e-08 8.41959e-08 5.8849427e-08 -7.4269041e-09 -1314.8282 0 Loop time of 2.14907 on 1 procs for 807 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 = -1314.79570142 -1314.82821089 -1314.82821089 Force two-norm initial, final = 8.69948 1.17867e-10 Force max component initial, final = 8.36175 8.56339e-11 Final line search alpha, max atom move = 1 8.56339e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4609 | 1.4609 | 1.4609 | 0.0 | 67.98 Neigh | 0.39635 | 0.39635 | 0.39635 | 0.0 | 18.44 Comm | 0.094718 | 0.094718 | 0.094718 | 0.0 | 4.41 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.05 Other | | 0.1958 | | | 9.11 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: 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 = 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 : 1687145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687145 -1314.4635 -1314.4635 1914.6419 -601.90134 62.681051 6283.1461 -1314.4635 0 1687200 -1314.4819 -1314.4819 -49.338467 -1.4378767 -41.007356 -105.57017 -1314.4819 0 1687300 -1314.4829 -1314.4829 44.593962 48.908698 64.651182 20.222007 -1314.4829 0 1687400 -1314.4829 -1314.4829 5.6688403 3.1148851 2.9708736 10.920762 -1314.4829 0 1687500 -1314.4829 -1314.4829 0.30704142 0.36575551 0.46369286 0.091675887 -1314.4829 0 1687600 -1314.4829 -1314.4829 -0.052495732 0.51736974 -0.3514259 -0.32343103 -1314.4829 0 1687700 -1314.4829 -1314.4829 -0.0012483835 0.029909327 -0.026977297 -0.0066771803 -1314.4829 0 1687800 -1314.4829 -1314.4829 -0.0019809259 0.0032811426 -0.0031982842 -0.0060256362 -1314.4829 0 1687900 -1314.4829 -1314.4829 -5.2017803e-05 7.589205e-05 0.00018428135 -0.00041622681 -1314.4829 0 1688000 -1314.4829 -1314.4829 3.953803e-07 5.5119504e-07 -1.2176671e-07 7.5671256e-07 -1314.4829 0 1688036 -1314.4829 -1314.4829 2.5114853e-08 4.0361055e-08 1.5665871e-07 -1.216752e-07 -1314.4829 0 Loop time of 1.86092 on 1 procs for 891 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.46346182 -1314.48293272 -1314.48293272 Force two-norm initial, final = 6.66016 2.93123e-10 Force max component initial, final = 6.39026 1.59366e-10 Final line search alpha, max atom move = 1 1.59366e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3916 | 1.3916 | 1.3916 | 0.0 | 74.78 Neigh | 0.21375 | 0.21375 | 0.21375 | 0.0 | 11.49 Comm | 0.070032 | 0.070032 | 0.070032 | 0.0 | 3.76 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.07 Other | | 0.184 | | | 9.89 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: 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 = 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 : 1688036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688036 -1314.2255 -1314.2255 1389.2698 -400.46068 45.339887 4522.9303 -1314.2255 0 1688100 -1314.2353 -1314.2353 -61.262503 9.7661923 -467.30001 273.74631 -1314.2353 0 1688200 -1314.2357 -1314.2357 -35.438984 -50.206741 9.1399306 -65.250142 -1314.2357 0 1688300 -1314.2357 -1314.2357 -2.2175946 -7.046506 -6.6771982 7.0709203 -1314.2357 0 1688400 -1314.2357 -1314.2357 0.73561538 1.1765588 0.64931203 0.38097527 -1314.2357 0 1688500 -1314.2357 -1314.2357 0.4143136 0.56304161 0.26291946 0.41697972 -1314.2357 0 1688600 -1314.2357 -1314.2357 -0.014328465 -0.014785827 -0.12395307 0.095753504 -1314.2357 0 1688700 -1314.2357 -1314.2357 -0.0032787033 0.008281667 -0.0017879703 -0.016329807 -1314.2357 0 1688800 -1314.2357 -1314.2357 -1.1519663e-05 -0.0014303533 -0.0032031774 0.0045989717 -1314.2357 0 Loop time of 1.78303 on 1 procs for 764 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.22547124 -1314.23566823 -1314.23566823 Force two-norm initial, final = 4.7886 6.15415e-06 Force max component initial, final = 4.60121 4.67859e-06 Final line search alpha, max atom move = 1 4.67859e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3583 | 1.3583 | 1.3583 | 0.0 | 76.18 Neigh | 0.19126 | 0.19126 | 0.19126 | 0.0 | 10.73 Comm | 0.06596 | 0.06596 | 0.06596 | 0.0 | 3.70 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.06 Other | | 0.1662 | | | 9.32 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: 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 = 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 : 1688800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688800 -1314.0785 -1314.0785 848.77165 -254.83336 10.908547 2790.2398 -1314.0785 0 1688900 -1314.0824 -1314.0824 -47.715691 -36.432458 -49.939515 -56.7751 -1314.0824 0 1689000 -1314.0824 -1314.0824 -3.8205008 6.6067419 -6.1178393 -11.950405 -1314.0824 0 1689100 -1314.0824 -1314.0824 -0.23921871 -0.25323568 -0.2741691 -0.19025135 -1314.0824 0 1689161 -1314.0824 -1314.0824 0.010442855 -0.20346198 0.1149017 0.11988884 -1314.0824 0 Loop time of 0.829315 on 1 procs for 361 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.07852505 -1314.08244238 -1314.08244238 Force two-norm initial, final = 2.95383 0.000271007 Force max component initial, final = 2.83907 0.000207049 Final line search alpha, max atom move = 1 0.000207049 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56193 | 0.56193 | 0.56193 | 0.0 | 67.76 Neigh | 0.1567 | 0.1567 | 0.1567 | 0.0 | 18.90 Comm | 0.033063 | 0.033063 | 0.033063 | 0.0 | 3.99 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.06 Other | | 0.07704 | | | 9.29 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: 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 = 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 : 1689161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689161 -1314.0206 -1314.0206 329.99867 -81.37706 -4.4359924 1075.8091 -1314.0206 0 1689200 -1314.0212 -1314.0212 -24.777482 -51.373316 -28.463512 5.504384 -1314.0212 0 1689300 -1314.0212 -1314.0212 6.092735 24.522117 -58.930377 52.686464 -1314.0212 0 1689400 -1314.0212 -1314.0212 0.025526203 0.50021513 -0.29526426 -0.12837226 -1314.0212 0 1689500 -1314.0212 -1314.0212 0.067918419 -0.0068779017 0.15759914 0.053034016 -1314.0212 0 1689600 -1314.0212 -1314.0212 -0.0035659191 0.021240219 -0.0035639599 -0.028374016 -1314.0212 0 1689700 -1314.0212 -1314.0212 -0.00060226312 -0.0019878476 -0.00092923604 0.0011102942 -1314.0212 0 1689701 -1314.0212 -1314.0212 -1.2436719e-05 -0.00022230808 0.0003314797 -0.00014648178 -1314.0212 0 Loop time of 1.1185 on 1 procs for 540 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 = -1314.02057308 -1314.02119083 -1314.02119083 Force two-norm initial, final = 1.13973 5.05859e-07 Force max component initial, final = 1.09477 3.37336e-07 Final line search alpha, max atom move = 1 3.37336e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8251 | 0.8251 | 0.8251 | 0.0 | 73.77 Neigh | 0.13419 | 0.13419 | 0.13419 | 0.0 | 12.00 Comm | 0.043643 | 0.043643 | 0.043643 | 0.0 | 3.90 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.07 Other | | 0.1146 | | | 10.24 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: 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 = 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 : 1689701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689701 -1314.0509 -1314.0509 -119.60425 105.91868 -1.2028232 -463.52861 -1314.0509 0 1689800 -1314.051 -1314.051 13.818869 16.820983 28.346315 -3.7106922 -1314.051 0 1689900 -1314.051 -1314.051 -0.79227858 -1.0971132 -0.044482459 -1.2352401 -1314.051 0 1690000 -1314.051 -1314.051 0.00089635885 -0.049029307 0.093712001 -0.041993618 -1314.051 0 1690100 -1314.051 -1314.051 -0.00015383482 -0.0006763047 -0.00014318736 0.0003579876 -1314.051 0 1690118 -1314.051 -1314.051 -0.00031737216 0.00053427412 0.00037964957 -0.0018660402 -1314.051 0 Loop time of 0.8203 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 = -1314.05091666 -1314.05104686 -1314.05104686 Force two-norm initial, final = 0.504343 2.91152e-06 Force max component initial, final = 0.471719 1.89902e-06 Final line search alpha, max atom move = 1 1.89902e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62627 | 0.62627 | 0.62627 | 0.0 | 76.35 Neigh | 0.074604 | 0.074604 | 0.074604 | 0.0 | 9.09 Comm | 0.031777 | 0.031777 | 0.031777 | 0.0 | 3.87 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.07 Other | | 0.08695 | | | 10.60 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: 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 = 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 : 1690118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690118 -1314.1695 -1314.1695 -651.19633 161.31081 -0.97198299 -2113.9278 -1314.1695 0 1690200 -1314.1718 -1314.1718 9.54696 -11.344797 29.636792 10.348884 -1314.1718 0 1690300 -1314.1719 -1314.1719 -2.2622113 -3.143624 0.39696588 -4.0399757 -1314.1719 0 1690400 -1314.1719 -1314.1719 0.047906126 0.45087893 0.12515792 -0.43231847 -1314.1719 0 1690500 -1314.1719 -1314.1719 1.0362455 1.1736838 2.3839158 -0.44886294 -1314.1719 0 1690600 -1314.1719 -1314.1719 0.027893952 -0.24147318 0.24888868 0.076266352 -1314.1719 0 1690700 -1314.1719 -1314.1719 0.00064759151 0.0012902811 0.00028553849 0.00036695491 -1314.1719 0 1690800 -1314.1719 -1314.1719 0.00019753976 0.00082813063 0.00014039996 -0.00037591131 -1314.1719 0 1690900 -1314.1719 -1314.1719 1.1256685e-07 1.201558e-07 2.7905544e-07 -6.1510705e-08 -1314.1719 0 1690904 -1314.1719 -1314.1719 -2.0408758e-07 -5.3991983e-07 1.517471e-07 -2.2409e-07 -1314.1719 0 Loop time of 1.60384 on 1 procs for 786 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 = -1314.16953757 -1314.17190696 -1314.17190696 Force two-norm initial, final = 2.23499 7.37892e-10 Force max component initial, final = 2.15124 5.49396e-10 Final line search alpha, max atom move = 1 5.49396e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.191 | 1.191 | 1.191 | 0.0 | 74.26 Neigh | 0.18676 | 0.18676 | 0.18676 | 0.0 | 11.64 Comm | 0.061352 | 0.061352 | 0.061352 | 0.0 | 3.83 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.07 Other | | 0.1633 | | | 10.18 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: 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 = 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 : 1690904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690904 -1314.3781 -1314.3781 -1133.7377 316.46177 -47.163444 -3670.5114 -1314.3781 0 1691000 -1314.3853 -1314.3853 3.5144376 -31.025765 23.046603 18.522475 -1314.3853 0 1691100 -1314.3853 -1314.3853 -2.768855 -6.694696 0.11034505 -1.7222142 -1314.3853 0 1691200 -1314.3853 -1314.3853 -0.73859006 -1.3857676 -0.5130795 -0.31692311 -1314.3853 0 1691300 -1314.3853 -1314.3853 0.45712409 0.99212396 -0.85908642 1.2383347 -1314.3853 0 1691400 -1314.3853 -1314.3853 0.04201466 0.072909183 0.034641794 0.018493002 -1314.3853 0 1691500 -1314.3853 -1314.3853 -0.0019833029 -0.0044056243 -0.0084935983 0.0069493139 -1314.3853 0 1691600 -1314.3853 -1314.3853 -0.00035706708 -0.00066127217 0.00075759107 -0.0011675202 -1314.3853 0 1691700 -1314.3853 -1314.3853 1.1922912e-09 2.6897422e-08 -6.1137465e-09 -1.7206802e-08 -1314.3853 0 1691753 -1314.3853 -1314.3853 -4.2703291e-09 1.1531028e-08 3.2254444e-08 -5.6596459e-08 -1314.3853 0 Loop time of 1.883 on 1 procs for 849 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 = -1314.3780529 -1314.38534365 -1314.38534365 Force two-norm initial, final = 3.88429 6.98084e-11 Force max component initial, final = 3.73495 5.75898e-11 Final line search alpha, max atom move = 1 5.75898e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3489 | 1.3489 | 1.3489 | 0.0 | 71.64 Neigh | 0.21917 | 0.21917 | 0.21917 | 0.0 | 11.64 Comm | 0.072946 | 0.072946 | 0.072946 | 0.0 | 3.87 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0168 | 0.0168 | 0.0168 | 0.0 | 0.89 Other | | 0.225 | | | 11.95 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: 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 = 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 : 1691753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691753 -1314.6799 -1314.6799 -1614.5703 431.11925 -72.254654 -5202.5754 -1314.6799 0 1691800 -1314.6941 -1314.6941 193.29312 21.244936 384.26647 174.36795 -1314.6941 0 1691900 -1314.6948 -1314.6948 -20.446585 -19.170374 -7.3021071 -34.867274 -1314.6948 0 1692000 -1314.6948 -1314.6948 5.659421 6.237615 5.7455088 4.9951392 -1314.6948 0 1692100 -1314.6948 -1314.6948 0.66370996 1.5306353 -0.52201368 0.98250825 -1314.6948 0 1692200 -1314.6948 -1314.6948 0.77418167 -0.16691114 1.266502 1.2229542 -1314.6948 0 1692300 -1314.6948 -1314.6948 -0.39143545 -0.49734897 0.34071514 -1.0176725 -1314.6948 0 1692400 -1314.6948 -1314.6948 -0.27855327 -0.43460352 -0.07894277 -0.32211352 -1314.6948 0 1692500 -1314.6948 -1314.6948 -0.65931965 -0.3709577 -0.93256569 -0.67443556 -1314.6948 0 1692600 -1314.6948 -1314.6948 0.0062091457 0.013199158 0.007395931 -0.001967652 -1314.6948 0 1692678 -1314.6948 -1314.6948 0.0094362851 0.020204516 -0.0035664761 0.011670815 -1314.6948 0 Loop time of 1.62536 on 1 procs for 925 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 = -1314.6798545 -1314.69480428 -1314.69480428 Force two-norm initial, final = 5.50486 2.46344e-05 Force max component initial, final = 5.29304 2.05506e-05 Final line search alpha, max atom move = 1 2.05506e-05 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2163 | 1.2163 | 1.2163 | 0.0 | 74.83 Neigh | 0.1895 | 0.1895 | 0.1895 | 0.0 | 11.66 Comm | 0.063487 | 0.063487 | 0.063487 | 0.0 | 3.91 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.08 Other | | 0.1546 | | | 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: 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 = 162 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 : 1692678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692678 -1315.0797 -1315.0797 -2065.6961 531.9244 -61.892569 -6667.1201 -1315.0797 0 1692700 -1315.1021 -1315.1021 -550.86382 163.82235 -626.55121 -1189.8626 -1315.1021 0 1692800 -1315.105 -1315.105 -0.78847796 -119.55326 -7.3315198 124.51934 -1315.105 0 1692900 -1315.105 -1315.105 10.048621 33.03801 -2.1047882 -0.78735831 -1315.105 0 1693000 -1315.105 -1315.105 0.12490109 0.13141534 0.93863579 -0.69534786 -1315.105 0 1693100 -1315.105 -1315.105 0.20119937 0.14648984 0.16061809 0.29649019 -1315.105 0 Loop time of 0.858267 on 1 procs for 422 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 = -1315.07972138 -1315.10501323 -1315.10501323 Force two-norm initial, final = 7.05661 0.000465682 Force max component initial, final = 6.78146 0.000301574 Final line search alpha, max atom move = 1 0.000301574 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55185 | 0.55185 | 0.55185 | 0.0 | 64.30 Neigh | 0.19861 | 0.19861 | 0.19861 | 0.0 | 23.14 Comm | 0.036128 | 0.036128 | 0.036128 | 0.0 | 4.21 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.06 Other | | 0.07104 | | | 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: 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 = 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 : 1693100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693100 -1315.5822 -1315.5822 -2591.1724 525.35021 -99.925922 -8198.9414 -1315.5822 0 1693200 -1315.6208 -1315.6208 -384.54821 -478.92069 -265.89743 -408.82652 -1315.6208 0 1693300 -1315.621 -1315.621 3.0800139 -7.8949001 -1.3223864 18.457328 -1315.621 0 1693400 -1315.621 -1315.621 -1.0301366 -2.2526851 0.33293246 -1.170657 -1315.621 0 1693500 -1315.621 -1315.621 -0.20378624 -0.3172641 -0.60196578 0.30787115 -1315.621 0 1693600 -1315.621 -1315.621 -0.012257671 -0.18700167 -0.015818806 0.16604747 -1315.621 0 1693700 -1315.621 -1315.621 0.014025812 0.031688148 0.014468864 -0.0040795775 -1315.621 0 1693800 -1315.621 -1315.621 -0.0025074509 -0.0027499803 -0.0006306639 -0.0041417084 -1315.621 0 1693893 -1315.621 -1315.621 -3.7371804e-05 -3.2319301e-05 -4.0966837e-05 -3.8829275e-05 -1315.621 0 Loop time of 1.44085 on 1 procs for 793 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 = -1315.58222757 -1315.6209872 -1315.6209872 Force two-norm initial, final = 8.66724 9.27429e-08 Force max component initial, final = 8.33704 4.16429e-08 Final line search alpha, max atom move = 1 4.16429e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0373 | 1.0373 | 1.0373 | 0.0 | 71.99 Neigh | 0.2111 | 0.2111 | 0.2111 | 0.0 | 14.65 Comm | 0.057431 | 0.057431 | 0.057431 | 0.0 | 3.99 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.07 Other | | 0.1338 | | | 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: 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 = 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 : 1693893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693893 -1316.1928 -1316.1928 -3085.5214 525.96369 -127.35572 -9655.1721 -1316.1928 0 1693900 -1316.2296 -1316.2296 244.81905 379.14226 -268.61512 623.93002 -1316.2296 0 1694000 -1316.2476 -1316.2476 113.80914 -189.83941 0.96910329 530.29773 -1316.2476 0 1694100 -1316.2477 -1316.2477 8.458959 9.3658692 5.7851456 10.225862 -1316.2477 0 1694200 -1316.2477 -1316.2477 3.0709976 3.8512267 5.1702553 0.19151097 -1316.2477 0 1694300 -1316.2477 -1316.2477 0.34725845 0.49103602 0.26911904 0.2816203 -1316.2477 0 1694400 -1316.2477 -1316.2477 0.1336439 0.41092484 -0.076424106 0.066430958 -1316.2477 0 1694448 -1316.2477 -1316.2477 0.18766276 0.05414512 0.1842506 0.32459255 -1316.2477 0 Loop time of 1.11808 on 1 procs for 555 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 = -1316.19278823 -1316.24769229 -1316.24769229 Force two-norm initial, final = 10.2035 0.000421274 Force max component initial, final = 9.81412 0.000329936 Final line search alpha, max atom move = 1 0.000329936 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75096 | 0.75096 | 0.75096 | 0.0 | 67.16 Neigh | 0.21881 | 0.21881 | 0.21881 | 0.0 | 19.57 Comm | 0.046077 | 0.046077 | 0.046077 | 0.0 | 4.12 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.06 Other | | 0.1013 | | | 9.06 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: 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 = 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 : 1694448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694448 -1316.9154 -1316.9154 -3539.7728 456.01791 -64.87247 -11010.464 -1316.9154 0 1694500 -1316.9847 -1316.9847 -360.7437 -806.53705 -68.214868 -207.47917 -1316.9847 0 1694600 -1316.9885 -1316.9885 -134.287 494.76576 -470.66674 -426.96003 -1316.9885 0 1694700 -1316.9886 -1316.9886 27.056784 39.268987 22.877742 19.023623 -1316.9886 0 1694800 -1316.9886 -1316.9886 -2.4548202 -1.5409525 -1.6598254 -4.1636826 -1316.9886 0 1694900 -1316.9886 -1316.9886 -0.63026747 -1.868787 -3.7693335 3.747318 -1316.9886 0 1695000 -1316.9886 -1316.9886 -0.25700048 -0.20988631 0.64845777 -1.2095729 -1316.9886 0 1695100 -1316.9886 -1316.9886 -0.006758336 -0.025541729 0.061112244 -0.055845523 -1316.9886 0 1695200 -1316.9886 -1316.9886 0.0052153412 -0.020474666 0.0051993047 0.030921385 -1316.9886 0 1695300 -1316.9886 -1316.9886 0.0001565385 0.00039547275 -0.00011641633 0.00019055907 -1316.9886 0 1695400 -1316.9886 -1316.9886 2.1723147e-06 2.2887258e-06 2.2794117e-06 1.9488067e-06 -1316.9886 0 1695500 -1316.9886 -1316.9886 1.9961043e-08 2.3579703e-08 4.2387968e-08 -6.0845415e-09 -1316.9886 0 1695581 -1316.9886 -1316.9886 -1.9203996e-08 -2.4813001e-08 -2.6198322e-08 -6.6006647e-09 -1316.9886 0 Loop time of 2.04386 on 1 procs for 1133 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 = -1316.91543402 -1316.98863265 -1316.98863265 Force two-norm initial, final = 11.6334 5.58468e-11 Force max component initial, final = 11.1868 2.6606e-11 Final line search alpha, max atom move = 1 2.6606e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5065 | 1.5065 | 1.5065 | 0.0 | 73.71 Neigh | 0.26237 | 0.26237 | 0.26237 | 0.0 | 12.84 Comm | 0.07971 | 0.07971 | 0.07971 | 0.0 | 3.90 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.02 Modify | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.07 Other | | 0.1936 | | | 9.47 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: 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 = 228 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 : 1695581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695581 -1317.7509 -1317.7509 -4020.9803 287.10334 -1.6797878 -12348.364 -1317.7509 0 1695600 -1317.8293 -1317.8293 -222.40659 -284.93027 -390.7714 8.4818861 -1317.8293 0 1695700 -1317.8439 -1317.8439 39.801945 -4.2260106 23.070687 100.56116 -1317.8439 0 1695800 -1317.844 -1317.844 8.2058545 -9.8009142 16.090331 18.328147 -1317.844 0 1695900 -1317.844 -1317.844 -5.3289472 -1.7966491 -5.6802213 -8.5099713 -1317.844 0 1696000 -1317.844 -1317.844 2.7019993 3.4487181 2.1932616 2.4640181 -1317.844 0 1696100 -1317.844 -1317.844 -0.082680741 1.6407249 -0.36804704 -1.52072 -1317.844 0 1696200 -1317.844 -1317.844 0.036595216 0.028836027 0.02414335 0.05680627 -1317.844 0 1696300 -1317.844 -1317.844 0.00049574291 -0.011940369 0.011076222 0.0023513757 -1317.844 0 1696307 -1317.844 -1317.844 0.0010645265 0.00097598677 0.0010947554 0.0011228375 -1317.844 0 Loop time of 1.47717 on 1 procs for 726 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 = -1317.75092525 -1317.84403725 -1317.84403725 Force two-norm initial, final = 13.0375 2.30462e-06 Force max component initial, final = 12.5398 1.14027e-06 Final line search alpha, max atom move = 1 1.14027e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0064 | 1.0064 | 1.0064 | 0.0 | 68.13 Neigh | 0.28349 | 0.28349 | 0.28349 | 0.0 | 19.19 Comm | 0.05805 | 0.05805 | 0.05805 | 0.0 | 3.93 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.06 Other | | 0.1281 | | | 8.67 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: 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 = 246 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 : 1696307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696307 -1318.6916 -1318.6916 -4376.4757 33.813314 66.849477 -13230.09 -1318.6916 0 1696400 -1318.8016 -1318.8016 -180.63738 251.48545 -383.13967 -410.25792 -1318.8016 0 1696500 -1318.8024 -1318.8024 77.88973 136.0022 71.65028 26.016714 -1318.8024 0 1696600 -1318.8025 -1318.8025 -26.411187 4.0339399 -55.128627 -28.138875 -1318.8025 0 1696700 -1318.8025 -1318.8025 -0.11546055 -0.21227702 -0.33151265 0.19740801 -1318.8025 0 1696800 -1318.8025 -1318.8025 0.38591444 -0.43461064 1.9085982 -0.31624422 -1318.8025 0 1696900 -1318.8025 -1318.8025 -0.0019714079 -0.0026732861 0.0059841063 -0.0092250437 -1318.8025 0 1697000 -1318.8025 -1318.8025 -2.491907e-05 -2.156738e-05 -2.1651756e-05 -3.1538074e-05 -1318.8025 0 1697091 -1318.8025 -1318.8025 -6.3795572e-09 3.8324069e-08 1.0847801e-08 -6.8310542e-08 -1318.8025 0 Loop time of 1.52453 on 1 procs for 784 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 = -1318.69159782 -1318.80251481 -1318.80251481 Force two-norm initial, final = 13.9813 1.49447e-10 Force max component initial, final = 13.4277 6.93337e-11 Final line search alpha, max atom move = 1 6.93337e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0563 | 1.0563 | 1.0563 | 0.0 | 69.29 Neigh | 0.26752 | 0.26752 | 0.26752 | 0.0 | 17.55 Comm | 0.061609 | 0.061609 | 0.061609 | 0.0 | 4.04 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.07 Other | | 0.1379 | | | 9.04 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: 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 = 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 : 1697091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697091 -1319.7128 -1319.7128 -4658.2506 -354.05533 237.87758 -13858.574 -1319.7128 0 1697100 -1319.7992 -1319.7992 3500.8086 7254.9041 6602.8419 -3355.3201 -1319.7992 0 1697200 -1319.8356 -1319.8356 -342.87931 -716.28755 22.090568 -334.44095 -1319.8356 0 1697300 -1319.8363 -1319.8363 -11.215221 -14.788729 -7.8438148 -11.013118 -1319.8363 0 1697400 -1319.8363 -1319.8363 -0.97968071 0.77322438 -1.1959651 -2.5163015 -1319.8363 0 1697500 -1319.8363 -1319.8363 -1.0273992 -0.58709035 0.75071635 -3.2458237 -1319.8363 0 1697600 -1319.8363 -1319.8363 -0.86323942 -0.33914513 -0.57942447 -1.6711487 -1319.8363 0 1697700 -1319.8363 -1319.8363 -0.71115085 1.4165272 -1.6222172 -1.9277626 -1319.8363 0 1697800 -1319.8363 -1319.8363 -0.27770052 -0.01224346 0.016179949 -0.83703805 -1319.8363 0 1697900 -1319.8363 -1319.8363 0.4724646 0.88058457 0.44500644 0.091802789 -1319.8363 0 1697911 -1319.8363 -1319.8363 0.055130002 -0.06787 0.2986921 -0.065432092 -1319.8363 0 Loop time of 2.00609 on 1 procs for 820 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.71281109 -1319.83629743 -1319.83629743 Force two-norm initial, final = 14.6551 0.000436475 Force max component initial, final = 14.0572 0.000302804 Final line search alpha, max atom move = 1 0.000302804 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.535 | 1.535 | 1.535 | 0.0 | 76.52 Neigh | 0.22513 | 0.22513 | 0.22513 | 0.0 | 11.22 Comm | 0.058088 | 0.058088 | 0.058088 | 0.0 | 2.90 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.05 Other | | 0.1866 | | | 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: 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 = 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 : 1697911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697911 -1320.7655 -1320.7655 -4661.6374 -902.33464 517.3451 -13599.923 -1320.7655 0 1698000 -1320.8859 -1320.8859 -88.558434 198.08227 -310.8159 -152.94167 -1320.8859 0 1698100 -1320.8881 -1320.8881 -22.443635 -54.44271 -14.148983 1.260789 -1320.8881 0 1698200 -1320.8881 -1320.8881 -20.04223 -3.9523859 -44.525305 -11.649 -1320.8881 0 1698300 -1320.8882 -1320.8882 -11.959293 -18.845939 -5.1585594 -11.87338 -1320.8882 0 1698400 -1320.8882 -1320.8882 -0.31905228 -0.29675102 -1.1299511 0.46954525 -1320.8882 0 1698500 -1320.8882 -1320.8882 -0.50211342 1.4594267 -1.7179686 -1.2477983 -1320.8882 0 1698600 -1320.8882 -1320.8882 -0.35748505 -0.54993561 -0.31396995 -0.20854959 -1320.8882 0 1698669 -1320.8882 -1320.8882 -0.016716858 -0.1454718 0.062737981 0.032583241 -1320.8882 0 Loop time of 2.54623 on 1 procs for 758 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.76547405 -1320.88815981 -1320.88815981 Force two-norm initial, final = 14.4338 0.00016583 Force max component initial, final = 13.7864 0.000147364 Final line search alpha, max atom move = 1 0.000147364 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5935 | 1.5935 | 1.5935 | 0.0 | 62.58 Neigh | 0.5785 | 0.5785 | 0.5785 | 0.0 | 22.72 Comm | 0.099 | 0.099 | 0.099 | 0.0 | 3.89 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.04 Other | | 0.2741 | | | 10.76 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: 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 = 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 : 1698669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698669 -1321.7621 -1321.7621 -4397.3434 -1542.887 868.9858 -12518.129 -1321.7621 0 1698700 -1321.8571 -1321.8571 -864.55083 272.74834 -3967.7649 1101.3641 -1321.8571 0 1698800 -1321.8654 -1321.8654 -43.759191 -214.4869 104.1182 -20.908876 -1321.8654 0 1698900 -1321.8656 -1321.8656 0.85378477 57.011299 -46.409637 -8.0403074 -1321.8656 0 1699000 -1321.8657 -1321.8657 -14.423442 -4.7864982 -26.696203 -11.787624 -1321.8657 0 1699100 -1321.8657 -1321.8657 -8.1512436 -5.1209551 -11.764181 -7.568595 -1321.8657 0 1699200 -1321.8657 -1321.8657 -0.2159685 -0.32588107 -0.025972232 -0.29605219 -1321.8657 0 1699300 -1321.8657 -1321.8657 -0.089869002 0.084737434 -0.21246965 -0.14187479 -1321.8657 0 1699395 -1321.8657 -1321.8657 0.021234521 0.01720684 0.026591047 0.019905677 -1321.8657 0 Loop time of 1.99276 on 1 procs for 726 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 = -1321.76205163 -1321.86565633 -1321.86565633 Force two-norm initial, final = 13.3727 4.00994e-05 Force max component initial, final = 12.6824 2.69251e-05 Final line search alpha, max atom move = 1 2.69251e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4236 | 1.4236 | 1.4236 | 0.0 | 71.44 Neigh | 0.27394 | 0.27394 | 0.27394 | 0.0 | 13.75 Comm | 0.055433 | 0.055433 | 0.055433 | 0.0 | 2.78 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.05 Other | | 0.2387 | | | 11.98 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: 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 = 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 : 1699395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699395 -1322.5811 -1322.5811 -3537.1884 -2200.0427 1460.4077 -9871.9303 -1322.5811 0 1699400 -1322.6246 -1322.6246 1187.6884 928.81361 3489.1464 -854.89483 -1322.6246 0 1699500 -1322.6453 -1322.6453 23.002356 61.873982 -17.069138 24.202224 -1322.6453 0 1699600 -1322.6459 -1322.6459 3.9380241 6.5172112 7.0720443 -1.7751832 -1322.6459 0 1699700 -1322.6459 -1322.6459 -0.14099772 -6.0571451 5.1344497 0.4997023 -1322.6459 0 1699800 -1322.6459 -1322.6459 1.3055814 1.6050988 1.8215219 0.49012354 -1322.6459 0 1699900 -1322.6459 -1322.6459 -0.052990078 0.26516942 -0.1198652 -0.30427445 -1322.6459 0 1700000 -1322.6459 -1322.6459 0.017303781 -0.34472514 -0.027613653 0.42425013 -1322.6459 0 1700100 -1322.6459 -1322.6459 -0.10706859 -0.10884076 -0.11582217 -0.096542836 -1322.6459 0 1700200 -1322.6459 -1322.6459 -0.0044267407 0.0063207514 -0.028981677 0.009380703 -1322.6459 0 1700293 -1322.6459 -1322.6459 -0.0075671616 -0.0089014125 -0.0066084778 -0.0071915945 -1322.6459 0 Loop time of 2.14786 on 1 procs for 898 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 = -1322.58106143 -1322.64587154 -1322.64587154 Force two-norm initial, final = 10.8017 1.34665e-05 Force max component initial, final = 9.99625 9.00999e-06 Final line search alpha, max atom move = 1 9.00999e-06 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4215 | 1.4215 | 1.4215 | 0.0 | 66.18 Neigh | 0.41338 | 0.41338 | 0.41338 | 0.0 | 19.25 Comm | 0.070091 | 0.070091 | 0.070091 | 0.0 | 3.26 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.05 Other | | 0.2415 | | | 11.25 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: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 1700293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700293 -1323.0914 -1323.0914 -2287.302 -2857.6832 2137.0673 -6141.2901 -1323.0914 0 1700300 -1323.1077 -1323.1077 -181.7567 -184.11561 -792.9919 431.8374 -1323.1077 0 1700400 -1323.1152 -1323.1152 -51.017857 35.505222 -148.67295 -39.885841 -1323.1152 0 1700500 -1323.1153 -1323.1153 4.0453434 1.3025518 7.5773363 3.2561421 -1323.1153 0 1700600 -1323.1153 -1323.1153 1.2156445 6.149618 -2.390622 -0.11206257 -1323.1153 0 1700700 -1323.1153 -1323.1153 0.040147774 1.7777807 -1.9317948 0.27445741 -1323.1153 0 1700800 -1323.1153 -1323.1153 -0.61695995 -0.21285164 -3.0360116 1.3979834 -1323.1153 0 1700900 -1323.1153 -1323.1153 0.11943267 0.15999254 0.2444421 -0.046136632 -1323.1153 0 1701000 -1323.1153 -1323.1153 0.028541272 0.43414329 -0.050683482 -0.29783599 -1323.1153 0 1701100 -1323.1153 -1323.1153 0.042657135 0.045995815 0.036518808 0.045456783 -1323.1153 0 1701117 -1323.1153 -1323.1153 0.0042861021 -0.0088119532 0.0050597298 0.01661053 -1323.1153 0 Loop time of 1.68369 on 1 procs for 824 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 = -1323.0913592 -1323.1153337 -1323.1153337 Force two-norm initial, final = 7.43785 2.38478e-05 Force max component initial, final = 6.21617 1.68141e-05 Final line search alpha, max atom move = 1 1.68141e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1954 | 1.1954 | 1.1954 | 0.0 | 71.00 Neigh | 0.24719 | 0.24719 | 0.24719 | 0.0 | 14.68 Comm | 0.092148 | 0.092148 | 0.092148 | 0.0 | 5.47 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.02 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.06 Other | | 0.1476 | | | 8.76 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: 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 = 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 : 1701117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701117 -1323.2254 -1323.2254 -525.57501 -3098.9675 2882.1125 -1359.8701 -1323.2254 0 1701200 -1323.2272 -1323.2272 -137.99599 52.756594 -133.20632 -333.53824 -1323.2272 0 1701300 -1323.2272 -1323.2272 -1.5722855 -3.1228117 0.47190858 -2.0659535 -1323.2272 0 1701400 -1323.2272 -1323.2272 -0.011071653 0.2074027 -0.15856562 -0.08205204 -1323.2272 0 1701500 -1323.2272 -1323.2272 0.080446847 0.1677508 0.24111982 -0.16753008 -1323.2272 0 1701600 -1323.2272 -1323.2272 0.081135352 -0.020184248 0.31514756 -0.051557252 -1323.2272 0 1701700 -1323.2272 -1323.2272 -0.048641699 -0.063160465 -0.039037316 -0.043727316 -1323.2272 0 1701800 -1323.2272 -1323.2272 -0.035164334 -0.025452009 -0.024258192 -0.055782802 -1323.2272 0 1701900 -1323.2272 -1323.2272 0.0029453274 0.0021215733 0.0011025595 0.0056118494 -1323.2272 0 1702000 -1323.2272 -1323.2272 -2.6298089e-05 -4.1748411e-05 -2.9325445e-05 -7.8204101e-06 -1323.2272 0 1702100 -1323.2272 -1323.2272 1.6639649e-06 1.5242688e-06 1.6729799e-06 1.7946458e-06 -1323.2272 0 1702193 -1323.2272 -1323.2272 3.3726588e-07 4.47512e-07 2.5701223e-07 3.072734e-07 -1323.2272 0 Loop time of 2.52096 on 1 procs for 1076 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.22535417 -1323.22721247 -1323.22721247 Force two-norm initial, final = 4.52051 6.18028e-10 Force max component initial, final = 3.136 4.52932e-10 Final line search alpha, max atom move = 1 4.52932e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0621 | 2.0621 | 2.0621 | 0.0 | 81.80 Neigh | 0.16584 | 0.16584 | 0.16584 | 0.0 | 6.58 Comm | 0.083811 | 0.083811 | 0.083811 | 0.0 | 3.32 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.05 Other | | 0.2077 | | | 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: 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 = 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 : 1702193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702193 -1323.0225 -1323.0225 1003.3084 -3061.1163 3249.0406 2822.001 -1323.0225 0 1702200 -1323.0265 -1323.0265 -310.53283 -477.99413 -154.32102 -299.28335 -1323.0265 0 1702300 -1323.0279 -1323.0279 -245.96152 -166.00921 -253.66158 -318.21377 -1323.0279 0 1702400 -1323.0279 -1323.0279 -16.814762 7.0435796 -8.1174726 -49.370392 -1323.0279 0 1702500 -1323.0279 -1323.0279 0.54824577 0.40577086 0.69599389 0.54297255 -1323.0279 0 1702600 -1323.0279 -1323.0279 0.036897321 -0.033666439 0.3327292 -0.1883708 -1323.0279 0 1702667 -1323.0279 -1323.0279 -0.0063821271 0.01416116 -0.0013449784 -0.031962563 -1323.0279 0 Loop time of 1.50598 on 1 procs for 474 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 = -1323.02253484 -1323.02794347 -1323.02794347 Force two-norm initial, final = 5.41814 3.983e-05 Force max component initial, final = 3.28769 3.23417e-05 Final line search alpha, max atom move = 1 3.23417e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96006 | 0.96006 | 0.96006 | 0.0 | 63.75 Neigh | 0.34585 | 0.34585 | 0.34585 | 0.0 | 22.97 Comm | 0.073231 | 0.073231 | 0.073231 | 0.0 | 4.86 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.04 Other | | 0.1262 | | | 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 = 150 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 : 1702667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702667 -1323.3791 -1323.3791 -1830.3331 -362.94484 -312.72674 -4815.3276 -1323.3791 0 1702700 -1323.3925 -1323.3925 -385.08301 -581.96642 -691.63343 118.35083 -1323.3925 0 1702800 -1323.3935 -1323.3935 -9.4878526 -12.072624 -25.905721 9.5147868 -1323.3935 0 1702900 -1323.3936 -1323.3936 2.3373632 7.7348022 -2.4472692 1.7245566 -1323.3936 0 1703000 -1323.3936 -1323.3936 -0.37445839 -1.6885601 0.11019685 0.45498808 -1323.3936 0 1703100 -1323.3936 -1323.3936 -0.38781771 0.04184182 -0.19339469 -1.0119003 -1323.3936 0 1703200 -1323.3936 -1323.3936 0.035648565 0.012194002 0.14637127 -0.051619582 -1323.3936 0 1703300 -1323.3936 -1323.3936 -0.016033387 0.0033545035 -0.018000909 -0.033453757 -1323.3936 0 1703315 -1323.3936 -1323.3936 -0.027360608 -0.0073892668 -0.064027096 -0.01066546 -1323.3936 0 Loop time of 1.16417 on 1 procs for 648 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 = -1323.37914456 -1323.3935606 -1323.3935606 Force two-norm initial, final = 5.12133 7.02918e-05 Force max component initial, final = 4.87308 6.47807e-05 Final line search alpha, max atom move = 1 6.47807e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84673 | 0.84673 | 0.84673 | 0.0 | 72.73 Neigh | 0.16919 | 0.16919 | 0.16919 | 0.0 | 14.53 Comm | 0.046267 | 0.046267 | 0.046267 | 0.0 | 3.97 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.06 Other | | 0.1011 | | | 8.68 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: 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 = 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 : 1703315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703315 -1323.0311 -1323.0311 1838.3893 -3000.1272 3620.349 4894.9462 -1323.0311 0 1703400 -1323.0452 -1323.0452 -15.348759 -23.769222 -2.6990228 -19.578031 -1323.0452 0 1703500 -1323.0455 -1323.0455 1.3566068 -10.213003 14.805294 -0.52247029 -1323.0455 0 1703600 -1323.0455 -1323.0455 -0.24657445 6.0590109 -2.2756418 -4.5230925 -1323.0455 0 1703700 -1323.0455 -1323.0455 0.016677169 0.011099617 0.0868441 -0.047912212 -1323.0455 0 1703800 -1323.0455 -1323.0455 0.029209118 0.032596006 0.049565585 0.0054657642 -1323.0455 0 1703820 -1323.0455 -1323.0455 0.0097594561 0.003529557 -0.0033229069 0.029071718 -1323.0455 0 Loop time of 1.09107 on 1 procs for 505 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 = -1323.03105834 -1323.04549916 -1323.04549916 Force two-norm initial, final = 7.03916 3.0063e-05 Force max component initial, final = 4.95274 2.94136e-05 Final line search alpha, max atom move = 1 2.94136e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69595 | 0.69595 | 0.69595 | 0.0 | 63.79 Neigh | 0.26213 | 0.26213 | 0.26213 | 0.0 | 24.03 Comm | 0.049237 | 0.049237 | 0.049237 | 0.0 | 4.51 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.06 Other | | 0.08295 | | | 7.60 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: 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 = 182 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703820 -1322.5609 -1322.5609 2423.6708 -2558.6551 3306.4035 6523.2641 -1322.5609 0 1703900 -1322.5851 -1322.5851 -12.274867 -9.817389 23.19408 -50.201292 -1322.5851 0 1704000 -1322.5854 -1322.5854 4.0995417 -34.082556 43.437729 2.9434522 -1322.5854 0 1704100 -1322.5854 -1322.5854 -6.6834579 -7.0762663 -11.276134 -1.6979738 -1322.5854 0 1704200 -1322.5854 -1322.5854 -1.5800221 -0.52121902 -1.8881961 -2.3306511 -1322.5854 0 1704300 -1322.5854 -1322.5854 1.3269614 2.4369011 0.63373027 0.9102529 -1322.5854 0 1704400 -1322.5854 -1322.5854 0.24481825 0.26122723 0.48629211 -0.013064597 -1322.5854 0 1704500 -1322.5854 -1322.5854 -0.27508683 -0.14852481 -0.064051425 -0.61268424 -1322.5854 0 1704600 -1322.5854 -1322.5854 0.0095896874 0.014942386 0.023840111 -0.010013435 -1322.5854 0 1704700 -1322.5854 -1322.5854 -0.007839895 -0.0068703414 -0.03931811 0.022668766 -1322.5854 0 1704735 -1322.5854 -1322.5854 0.00037716634 0.0010931582 -0.002965902 0.0030042428 -1322.5854 0 Loop time of 1.65809 on 1 procs for 915 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 = -1322.56085861 -1322.58536543 -1322.58536543 Force two-norm initial, final = 8.10718 6.88164e-06 Force max component initial, final = 6.60143 3.04006e-06 Final line search alpha, max atom move = 1 3.04006e-06 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2488 | 1.2488 | 1.2488 | 0.0 | 75.31 Neigh | 0.18196 | 0.18196 | 0.18196 | 0.0 | 10.97 Comm | 0.066498 | 0.066498 | 0.066498 | 0.0 | 4.01 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.07 Other | | 0.1595 | | | 9.62 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: 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 = 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 : 1704735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704735 -1322.0819 -1322.0819 2542.4369 -2139.6927 2911.9573 6855.0461 -1322.0819 0 1704800 -1322.107 -1322.107 -82.413425 -80.854914 -31.383828 -135.00153 -1322.107 0 1704900 -1322.1081 -1322.1081 -0.46437129 -6.492684 2.3375829 2.7619872 -1322.1081 0 1705000 -1322.1081 -1322.1081 4.7734142 3.9179492 4.3995499 6.0027435 -1322.1081 0 1705100 -1322.1081 -1322.1081 0.8701494 0.61434924 1.3517916 0.64430736 -1322.1081 0 1705200 -1322.1081 -1322.1081 0.0030896352 -0.029734061 0.023084927 0.01591804 -1322.1081 0 1705300 -1322.1081 -1322.1081 0.010999229 0.021110766 0.0087366548 0.0031502655 -1322.1081 0 1705360 -1322.1081 -1322.1081 0.001731719 -0.00061656108 0.0022455043 0.0035662138 -1322.1081 0 Loop time of 1.12235 on 1 procs for 625 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 = -1322.08191761 -1322.10814407 -1322.10814407 Force two-norm initial, final = 8.13229 5.4775e-06 Force max component initial, final = 6.9388 3.60959e-06 Final line search alpha, max atom move = 1 3.60959e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80988 | 0.80988 | 0.80988 | 0.0 | 72.16 Neigh | 0.16616 | 0.16616 | 0.16616 | 0.0 | 14.80 Comm | 0.043705 | 0.043705 | 0.043705 | 0.0 | 3.89 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.07 Other | | 0.1017 | | | 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: 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 = 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 : 1705360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705360 -1321.6545 -1321.6545 2318.067 -1666.6875 2419.8167 6201.0718 -1321.6545 0 1705400 -1321.6751 -1321.6751 -139.88671 -131.11664 -402.66106 114.11757 -1321.6751 0 1705500 -1321.676 -1321.676 2.4280499 30.880526 -6.5702768 -17.026099 -1321.676 0 1705600 -1321.676 -1321.676 -4.4277048 4.9310603 -11.821723 -6.3924512 -1321.676 0 1705700 -1321.676 -1321.676 -3.9845082 -4.7888889 -1.7966188 -5.3680169 -1321.676 0 1705800 -1321.676 -1321.676 -0.0071368697 -0.0035698858 0.2614977 -0.27933842 -1321.676 0 1705900 -1321.676 -1321.676 -0.0010170493 0.0060808358 -0.00092875489 -0.0082032287 -1321.676 0 1706000 -1321.676 -1321.676 0.0047349318 0.0057104373 0.0056943212 0.0028000369 -1321.676 0 1706100 -1321.676 -1321.676 0.0006513144 0.0012854427 -0.0025472833 0.0032157838 -1321.676 0 1706193 -1321.676 -1321.676 -0.00094206181 -0.00038390954 -0.00049410639 -0.0019481695 -1321.676 0 Loop time of 1.59046 on 1 procs for 833 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 = -1321.65450912 -1321.67601305 -1321.67601305 Force two-norm initial, final = 7.21346 2.18417e-06 Force max component initial, final = 6.27838 1.97238e-06 Final line search alpha, max atom move = 1 1.97238e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 70.92 Neigh | 0.25078 | 0.25078 | 0.25078 | 0.0 | 15.77 Comm | 0.061223 | 0.061223 | 0.061223 | 0.0 | 3.85 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.07 Other | | 0.1492 | | | 9.38 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: 59845 ave 59845 max 59845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59845 Ave neighs/atom = 515.905 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 : 1706193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706193 -1321.3121 -1321.3121 1834.0985 -1262.3235 1783.7542 4980.8648 -1321.3121 0 1706200 -1321.3215 -1321.3215 297.67156 270.40474 89.264648 533.34529 -1321.3215 0 1706300 -1321.326 -1321.326 -34.038934 25.315613 71.306492 -198.73891 -1321.326 0 1706400 -1321.3261 -1321.3261 -7.729365 -3.0661288 -23.059724 2.9377574 -1321.3261 0 1706500 -1321.3261 -1321.3261 -0.56799649 -0.26003275 -1.5080012 0.064044453 -1321.3261 0 1706600 -1321.3261 -1321.3261 -0.19046198 0.30062533 -0.24650645 -0.62550482 -1321.3261 0 1706700 -1321.3261 -1321.3261 -0.0036815968 -0.0041782103 -0.0033709301 -0.0034956501 -1321.3261 0 1706800 -1321.3261 -1321.3261 -6.1908377e-05 -0.00010238632 -8.1479955e-05 -1.8588546e-06 -1321.3261 0 1706900 -1321.3261 -1321.3261 -1.192832e-06 -2.072483e-06 -1.5570196e-07 -1.3503109e-06 -1321.3261 0 1707000 -1321.3261 -1321.3261 -4.6926795e-08 6.0258817e-09 -7.0635491e-08 -7.6170775e-08 -1321.3261 0 1707019 -1321.3261 -1321.3261 1.7828589e-07 3.1777315e-07 1.6948347e-07 4.7601058e-08 -1321.3261 0 Loop time of 1.77335 on 1 procs for 826 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.31205151 -1321.32608482 -1321.32608482 Force two-norm initial, final = 5.72521 3.88571e-10 Force max component initial, final = 5.04412 3.2189e-10 Final line search alpha, max atom move = 1 3.2189e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3059 | 1.3059 | 1.3059 | 0.0 | 73.64 Neigh | 0.22572 | 0.22572 | 0.22572 | 0.0 | 12.73 Comm | 0.063667 | 0.063667 | 0.063667 | 0.0 | 3.59 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.06 Other | | 0.1767 | | | 9.97 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: 59805 ave 59805 max 59805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59805 Ave neighs/atom = 515.56 Neighbor list builds = 176 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 : 1707019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707019 -1321.0714 -1321.0714 1293.7853 -824.15719 1178.7652 3526.7479 -1321.0714 0 1707100 -1321.0784 -1321.0784 -11.53802 -8.9468891 4.370171 -30.037342 -1321.0784 0 1707200 -1321.0785 -1321.0785 3.4548615 0.2736495 9.0577608 1.0331742 -1321.0785 0 1707300 -1321.0785 -1321.0785 0.18344301 -1.5174862 0.84871377 1.2191014 -1321.0785 0 1707400 -1321.0785 -1321.0785 0.226216 0.25712856 0.20497057 0.21654889 -1321.0785 0 1707466 -1321.0785 -1321.0785 0.024358636 0.012618191 0.03758417 0.022873549 -1321.0785 0 Loop time of 0.861183 on 1 procs for 447 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 = -1321.07139668 -1321.07845427 -1321.07845427 Force two-norm initial, final = 4.01087 4.64617e-05 Force max component initial, final = 3.5722 3.80729e-05 Final line search alpha, max atom move = 1 3.80729e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58893 | 0.58893 | 0.58893 | 0.0 | 68.39 Neigh | 0.16154 | 0.16154 | 0.16154 | 0.0 | 18.76 Comm | 0.034372 | 0.034372 | 0.034372 | 0.0 | 3.99 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.07 Other | | 0.07566 | | | 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: 59781 ave 59781 max 59781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59781 Ave neighs/atom = 515.353 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 : 1707466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707466 -1320.9417 -1320.9417 734.04725 -448.48428 684.88588 1965.7402 -1320.9417 0 1707500 -1320.9438 -1320.9438 -22.764319 -13.783786 -24.961101 -29.548069 -1320.9438 0 1707600 -1320.9439 -1320.9439 7.5937685 15.175649 -5.2427345 12.848392 -1320.9439 0 1707700 -1320.9439 -1320.9439 0.96924968 7.4141294 -4.9754962 0.4691158 -1320.9439 0 1707800 -1320.9439 -1320.9439 0.57372534 0.56735154 -0.2034703 1.3572948 -1320.9439 0 1707900 -1320.9439 -1320.9439 0.032615385 0.59527817 -0.6716067 0.17417468 -1320.9439 0 1707979 -1320.9439 -1320.9439 -0.019522382 -0.010393284 -0.079532422 0.031358561 -1320.9439 0 Loop time of 0.888612 on 1 procs for 513 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 = -1320.94174757 -1320.94390268 -1320.94390268 Force two-norm initial, final = 2.23828 8.86029e-05 Force max component initial, final = 1.99134 8.05735e-05 Final line search alpha, max atom move = 1 8.05735e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65519 | 0.65519 | 0.65519 | 0.0 | 73.73 Neigh | 0.11512 | 0.11512 | 0.11512 | 0.0 | 12.96 Comm | 0.035269 | 0.035269 | 0.035269 | 0.0 | 3.97 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.07 Other | | 0.08231 | | | 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: 59773 ave 59773 max 59773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59773 Ave neighs/atom = 515.284 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 : 1707979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707979 -1320.9261 -1320.9261 98.418167 -61.455846 89.393237 267.31711 -1320.9261 0 1708000 -1320.9262 -1320.9262 7.0302728 13.664756 38.331903 -30.90584 -1320.9262 0 1708100 -1320.9262 -1320.9262 -1.1803922 -1.6943219 -0.76092393 -1.0859308 -1320.9262 0 1708159 -1320.9262 -1320.9262 0.17293008 0.3199947 0.42887439 -0.23007886 -1320.9262 0 Loop time of 0.337523 on 1 procs for 180 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 = -1320.92614822 -1320.92619185 -1320.92619185 Force two-norm initial, final = 0.304605 0.000698665 Force max component initial, final = 0.27082 0.000434498 Final line search alpha, max atom move = 1 0.000434498 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24362 | 0.24362 | 0.24362 | 0.0 | 72.18 Neigh | 0.049416 | 0.049416 | 0.049416 | 0.0 | 14.64 Comm | 0.013097 | 0.013097 | 0.013097 | 0.0 | 3.88 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.07 Other | | 0.03111 | | | 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: 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 = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708159 -1321.0245 -1321.0245 -546.48574 233.50371 -467.74244 -1405.2185 -1321.0245 0 1708200 -1321.0255 -1321.0255 -6.5248027 -48.870007 72.50737 -43.211771 -1321.0255 0 1708300 -1321.0256 -1321.0256 -1.5929062 -3.8940119 0.16689947 -1.0516061 -1321.0256 0 1708400 -1321.0256 -1321.0256 -0.094068911 -0.13232797 -0.13128131 -0.018597453 -1321.0256 0 1708500 -1321.0256 -1321.0256 -0.0016361765 0.0010020817 -0.0037144976 -0.0021961134 -1321.0256 0 1708600 -1321.0256 -1321.0256 -0.00031693632 -0.00026429837 -0.0002889945 -0.0003975161 -1321.0256 0 1708700 -1321.0256 -1321.0256 -7.3490964e-07 -7.9367184e-07 -6.7987108e-07 -7.3118601e-07 -1321.0256 0 1708752 -1321.0256 -1321.0256 -3.2520601e-07 2.2668277e-07 -1.2454388e-06 4.3137981e-08 -1321.0256 0 Loop time of 1.13974 on 1 procs for 593 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.02446368 -1321.02556192 -1321.02556192 Force two-norm initial, final = 1.57501 1.29616e-09 Force max component initial, final = 1.42365 1.26171e-09 Final line search alpha, max atom move = 1 1.26171e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84408 | 0.84408 | 0.84408 | 0.0 | 74.06 Neigh | 0.14096 | 0.14096 | 0.14096 | 0.0 | 12.37 Comm | 0.042309 | 0.042309 | 0.042309 | 0.0 | 3.71 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.07 Other | | 0.1115 | | | 9.78 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 1708752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708752 -1321.2347 -1321.2347 -1034.9324 731.52999 -961.6663 -2874.6607 -1321.2347 0 1708800 -1321.2393 -1321.2393 -373.5407 -304.37203 -438.94357 -377.30651 -1321.2393 0 1708900 -1321.2396 -1321.2396 -14.546244 -0.22029235 -32.326364 -11.092077 -1321.2396 0 1709000 -1321.2396 -1321.2396 -1.5648132 -2.8737447 3.8738445 -5.6945393 -1321.2396 0 1709100 -1321.2396 -1321.2396 -0.57937942 -0.61282591 -0.34443013 -0.78088223 -1321.2396 0 1709200 -1321.2396 -1321.2396 -0.47279647 -0.33490285 -0.93532806 -0.1481585 -1321.2396 0 1709226 -1321.2396 -1321.2396 0.1494392 0.080417476 -0.16482748 0.53272759 -1321.2396 0 Loop time of 1.02605 on 1 procs for 474 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 = -1321.23465294 -1321.2396014 -1321.2396014 Force two-norm initial, final = 3.2812 0.000597074 Force max component initial, final = 2.91219 0.000539693 Final line search alpha, max atom move = 1 0.000539693 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69467 | 0.69467 | 0.69467 | 0.0 | 67.70 Neigh | 0.20058 | 0.20058 | 0.20058 | 0.0 | 19.55 Comm | 0.038266 | 0.038266 | 0.038266 | 0.0 | 3.73 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.06 Other | | 0.09175 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 157 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709226 -1321.5495 -1321.5495 -1572.1327 1056.0891 -1491.8568 -4280.6306 -1321.5495 0 1709300 -1321.5604 -1321.5604 189.76408 107.30397 102.44738 359.54089 -1321.5604 0 1709400 -1321.5606 -1321.5606 -13.598699 -13.891773 -9.1549425 -17.749382 -1321.5606 0 1709500 -1321.5606 -1321.5606 -1.3248455 -0.071685191 -0.52537806 -3.3774732 -1321.5606 0 1709600 -1321.5606 -1321.5606 1.2255025 -0.90485368 2.1471247 2.4342364 -1321.5606 0 1709700 -1321.5606 -1321.5606 -0.019232092 -0.05975407 0.094124298 -0.092066504 -1321.5606 0 1709800 -1321.5606 -1321.5606 -0.010050608 0.0025732028 -0.024299922 -0.0084251045 -1321.5606 0 1709820 -1321.5606 -1321.5606 -0.019176251 -0.046702521 -0.0018643445 -0.0089618882 -1321.5606 0 Loop time of 1.14555 on 1 procs for 594 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 = -1321.54948326 -1321.56057931 -1321.56057931 Force two-norm initial, final = 4.89563 5.5509e-05 Force max component initial, final = 4.33603 4.72961e-05 Final line search alpha, max atom move = 1 4.72961e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81824 | 0.81824 | 0.81824 | 0.0 | 71.43 Neigh | 0.18081 | 0.18081 | 0.18081 | 0.0 | 15.78 Comm | 0.044348 | 0.044348 | 0.044348 | 0.0 | 3.87 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.09 Other | | 0.101 | | | 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: 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 = 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 : 1709820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709820 -1321.9542 -1321.9542 -1973.1965 1422.6988 -1976.4367 -5365.8516 -1321.9542 0 1709900 -1321.9719 -1321.9719 -174.55048 -301.7491 -157.94399 -63.958338 -1321.9719 0 1710000 -1321.9722 -1321.9722 -9.2347664 5.3157283 -29.693571 -3.3264562 -1321.9722 0 1710100 -1321.9722 -1321.9722 -6.4722526 -6.4893362 -3.8037232 -9.1236985 -1321.9722 0 1710200 -1321.9722 -1321.9722 0.33180782 2.8843611 -0.1628081 -1.7261296 -1321.9722 0 1710300 -1321.9722 -1321.9722 0.14209317 0.27679336 0.065303012 0.084183123 -1321.9722 0 1710400 -1321.9722 -1321.9722 0.019803233 0.050617916 -0.0045797475 0.01337153 -1321.9722 0 1710500 -1321.9722 -1321.9722 -0.0022137114 -0.0046256177 0.0013160263 -0.0033315429 -1321.9722 0 1710598 -1321.9722 -1321.9722 7.0684086e-06 4.6456949e-05 4.2596123e-05 -6.7847846e-05 -1321.9722 0 Loop time of 1.81902 on 1 procs for 778 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.95419072 -1321.97217941 -1321.97217941 Force two-norm initial, final = 6.19781 9.42886e-08 Force max component initial, final = 5.43436 6.87166e-08 Final line search alpha, max atom move = 1 6.87166e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3294 | 1.3294 | 1.3294 | 0.0 | 73.08 Neigh | 0.21252 | 0.21252 | 0.21252 | 0.0 | 11.68 Comm | 0.076888 | 0.076888 | 0.076888 | 0.0 | 4.23 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.05 Other | | 0.199 | | | 10.94 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: 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 = 176 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 : 1710598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710598 -1322.4199 -1322.4199 -2260.2853 1804.9313 -2426.5636 -6159.2235 -1322.4199 0 1710600 -1322.4215 -1322.4215 -948.60142 -1668.0559 -1082.3335 -95.414863 -1322.4215 0 1710700 -1322.4434 -1322.4434 12.920276 39.18009 -48.834891 48.415628 -1322.4434 0 1710800 -1322.4435 -1322.4435 -36.749289 -68.32904 -30.538863 -11.379963 -1322.4435 0 1710900 -1322.4435 -1322.4435 5.0666979 16.98265 -6.7980767 5.0155203 -1322.4435 0 1711000 -1322.4435 -1322.4435 0.0003567664 0.031400887 -0.043694967 0.013364379 -1322.4435 0 1711100 -1322.4435 -1322.4435 0.028902573 -0.022420515 -0.097799119 0.20692735 -1322.4435 0 1711200 -1322.4435 -1322.4435 0.039639083 0.044257377 0.055886815 0.018773056 -1322.4435 0 1711226 -1322.4435 -1322.4435 0.0099930608 0.053161829 -0.016791157 -0.0063914894 -1322.4435 0 Loop time of 2.31032 on 1 procs for 628 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.41986689 -1322.44348662 -1322.44348662 Force two-norm initial, final = 7.20366 7.14815e-05 Force max component initial, final = 6.23652 5.3809e-05 Final line search alpha, max atom move = 1 5.3809e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6537 | 1.6537 | 1.6537 | 0.0 | 71.58 Neigh | 0.34375 | 0.34375 | 0.34375 | 0.0 | 14.88 Comm | 0.076495 | 0.076495 | 0.076495 | 0.0 | 3.31 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.04 Other | | 0.2353 | | | 10.18 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: 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 = 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 : 1711226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711226 -1322.8976 -1322.8976 -2280.1954 2210.5832 -2860.095 -6191.0744 -1322.8976 0 1711300 -1322.921 -1322.921 -26.489299 -15.526529 -103.38345 39.442084 -1322.921 0 1711400 -1322.9219 -1322.9219 -2.7683668 -10.896004 -1.0698445 3.6607478 -1322.9219 0 1711500 -1322.9219 -1322.9219 -0.85801018 0.022845191 -1.7432489 -0.85362687 -1322.9219 0 1711600 -1322.9219 -1322.9219 -0.28453032 1.2061334 -0.94704547 -1.1126789 -1322.9219 0 1711700 -1322.9219 -1322.9219 -0.76332971 -0.97811941 -1.0544259 -0.25744383 -1322.9219 0 1711800 -1322.9219 -1322.9219 -0.028004255 0.0041579989 -0.069295965 -0.018874799 -1322.9219 0 1711900 -1322.9219 -1322.9219 0.00016494921 -0.06370378 0.032783211 0.031415416 -1322.9219 0 1712000 -1322.9219 -1322.9219 -0.0014074843 -0.00086096602 -0.0021223018 -0.0012391851 -1322.9219 0 1712055 -1322.9219 -1322.9219 0.00071761391 0.0010726693 0.00034333477 0.00073683764 -1322.9219 0 Loop time of 2.97447 on 1 procs for 829 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.89760841 -1322.9219405 -1322.9219405 Force two-norm initial, final = 7.50874 1.65577e-06 Force max component initial, final = 6.26725 1.08541e-06 Final line search alpha, max atom move = 1 1.08541e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2162 | 2.2162 | 2.2162 | 0.0 | 74.51 Neigh | 0.3441 | 0.3441 | 0.3441 | 0.0 | 11.57 Comm | 0.12316 | 0.12316 | 0.12316 | 0.0 | 4.14 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0079074 | 0.0079074 | 0.0079074 | 0.0 | 0.27 Other | | 0.2828 | | | 9.51 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: 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 = 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 : 1712055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712055 -1323.3054 -1323.3054 -1868.4958 2678.656 -3178.0543 -5106.0892 -1323.3054 0 1712100 -1323.3218 -1323.3218 -159.23664 409.22564 -455.0103 -431.92525 -1323.3218 0 1712200 -1323.3228 -1323.3228 -0.067651943 2.8429629 -39.504739 36.458821 -1323.3228 0 1712300 -1323.3228 -1323.3228 -2.3215076 2.8799863 -1.1850569 -8.6594522 -1323.3228 0 1712400 -1323.3228 -1323.3228 3.6920664 0.33143215 5.6684503 5.0763169 -1323.3228 0 1712500 -1323.3228 -1323.3228 -0.033363353 -0.060701471 0.020688072 -0.060076661 -1323.3228 0 1712600 -1323.3228 -1323.3228 -0.0011779761 -0.0015418712 -0.00091751087 -0.0010745461 -1323.3228 0 1712700 -1323.3228 -1323.3228 -0.00062408633 -0.00092956562 -0.00028464699 -0.00065804637 -1323.3228 0 1712737 -1323.3228 -1323.3228 0.00097097455 0.00046245754 0.0051528886 -0.0027024225 -1323.3228 0 Loop time of 2.48881 on 1 procs for 682 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.30539723 -1323.32276364 -1323.32276364 Force two-norm initial, final = 6.85882 5.95247e-06 Force max component initial, final = 5.16768 5.21494e-06 Final line search alpha, max atom move = 1 5.21494e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7254 | 1.7254 | 1.7254 | 0.0 | 69.32 Neigh | 0.29923 | 0.29923 | 0.29923 | 0.0 | 12.02 Comm | 0.12771 | 0.12771 | 0.12771 | 0.0 | 5.13 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.04 Other | | 0.3354 | | | 13.48 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: 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 = 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 : 1712737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712737 -1323.5277 -1323.5277 -982.75214 3117.6178 -3330.5902 -2735.2839 -1323.5277 0 1712800 -1323.5331 -1323.5331 21.041745 52.079444 -17.067284 28.113076 -1323.5331 0 1712900 -1323.5333 -1323.5333 -2.0582853 -5.3546277 -5.6812813 4.8610531 -1323.5333 0 1713000 -1323.5333 -1323.5333 0.32900152 1.3479859 -1.4246957 1.0637143 -1323.5333 0 1713100 -1323.5333 -1323.5333 -0.78654716 -1.051589 -3.0363422 1.7282898 -1323.5333 0 1713200 -1323.5333 -1323.5333 -0.88412807 -1.3446082 -1.7300751 0.42229907 -1323.5333 0 1713300 -1323.5333 -1323.5333 -0.94817232 -1.0597663 -0.90366157 -0.88108908 -1323.5333 0 1713400 -1323.5333 -1323.5333 -0.23298854 -0.13245942 -0.40227185 -0.16423435 -1323.5333 0 1713500 -1323.5333 -1323.5333 0.32429907 0.1551463 0.25320176 0.56454914 -1323.5333 0 1713600 -1323.5333 -1323.5333 0.22053659 0.41263012 0.22948419 0.019495458 -1323.5333 0 1713659 -1323.5333 -1323.5333 -0.043996259 -0.07441537 0.0049776665 -0.062551073 -1323.5333 0 Loop time of 3.23685 on 1 procs for 922 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.52770766 -1323.53327264 -1323.53327264 Force two-norm initial, final = 5.45333 0.000115136 Force max component initial, final = 3.37012 7.52718e-05 Final line search alpha, max atom move = 1 7.52718e-05 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4888 | 2.4888 | 2.4888 | 0.0 | 76.89 Neigh | 0.35167 | 0.35167 | 0.35167 | 0.0 | 10.86 Comm | 0.072262 | 0.072262 | 0.072262 | 0.0 | 2.23 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.04 Other | | 0.3227 | | | 9.97 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: 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 = 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 : 1713659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713659 -1323.4391 -1323.4391 480.57574 3423.1441 -3172.6131 1191.1962 -1323.4391 0 1713700 -1323.4407 -1323.4407 -30.703344 -9.8195186 -45.609862 -36.68065 -1323.4407 0 1713800 -1323.4407 -1323.4407 0.26196576 3.7632114 -2.7424489 -0.23486526 -1323.4407 0 1713900 -1323.4407 -1323.4407 1.3041124 2.3398123 0.18609654 1.3864285 -1323.4407 0 1714000 -1323.4407 -1323.4407 -0.22255011 -0.7229356 0.37238019 -0.31709492 -1323.4407 0 1714035 -1323.4407 -1323.4407 -0.080332205 -0.29450001 0.030325169 0.023178229 -1323.4407 0 Loop time of 1.39181 on 1 procs for 376 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.43909158 -1323.44074084 -1323.44074084 Force two-norm initial, final = 4.88857 0.000302018 Force max component initial, final = 3.46344 0.00029791 Final line search alpha, max atom move = 1 0.00029791 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93096 | 0.93096 | 0.93096 | 0.0 | 66.89 Neigh | 0.26037 | 0.26037 | 0.26037 | 0.0 | 18.71 Comm | 0.054959 | 0.054959 | 0.054959 | 0.0 | 3.95 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.03 Other | | 0.1449 | | | 10.41 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: 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 = 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 : 1714035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714035 -1322.9635 -1322.9635 2314.337 3409.9192 -2734.8871 6267.9791 -1322.9635 0 1714100 -1322.9862 -1322.9862 -134.18766 -317.81311 486.68934 -571.43921 -1322.9862 0 1714200 -1322.9868 -1322.9868 4.7230134 -39.023939 7.8215299 45.371449 -1322.9868 0 1714300 -1322.9868 -1322.9868 2.057836 -6.1777995 -12.226334 24.577642 -1322.9868 0 1714400 -1322.9868 -1322.9868 -0.35055199 -2.1116847 -0.87493341 1.9349621 -1322.9868 0 1714500 -1322.9868 -1322.9868 0.025138798 0.280991 -0.12777522 -0.077799391 -1322.9868 0 1714600 -1322.9868 -1322.9868 0.00033362384 0.000691022 0.0003501472 -4.0297685e-05 -1322.9868 0 1714700 -1322.9868 -1322.9868 4.7184289e-05 2.5783359e-05 3.1783793e-05 8.3985715e-05 -1322.9868 0 1714774 -1322.9868 -1322.9868 -3.1869844e-08 -4.3684025e-08 -7.7789992e-08 2.5864486e-08 -1322.9868 0 Loop time of 2.83064 on 1 procs for 739 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.96347992 -1322.98681374 -1322.98681374 Force two-norm initial, final = 7.98953 1.78989e-10 Force max component initial, final = 6.34204 7.87428e-11 Final line search alpha, max atom move = 1 7.87428e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0079 | 2.0079 | 2.0079 | 0.0 | 70.93 Neigh | 0.51763 | 0.51763 | 0.51763 | 0.0 | 18.29 Comm | 0.09115 | 0.09115 | 0.09115 | 0.0 | 3.22 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.03 Other | | 0.2128 | | | 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: 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 = 192 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 : 1714774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714774 -1322.136 -1322.136 4170.9415 3073.0319 -2065.5664 11505.359 -1322.136 0 1714800 -1322.2013 -1322.2013 425.14425 53.663561 558.7706 662.99859 -1322.2013 0 1714900 -1322.2074 -1322.2074 7.7499456 -51.281008 -4.7736544 79.3045 -1322.2074 0 1715000 -1322.2075 -1322.2075 -1.0350298 -12.648715 -5.5506572 15.094282 -1322.2075 0 1715100 -1322.2075 -1322.2075 -2.1434741 -2.6360682 5.2081681 -9.002522 -1322.2075 0 1715200 -1322.2075 -1322.2075 -0.62913142 -3.1690303 -0.37820972 1.6598457 -1322.2075 0 1715300 -1322.2075 -1322.2075 1.239618 0.058577483 1.326917 2.3333594 -1322.2075 0 1715400 -1322.2075 -1322.2075 -1.1260988 -1.9664294 -3.0247429 1.612876 -1322.2075 0 1715500 -1322.2075 -1322.2075 -0.21967782 0.5965247 -0.38493125 -0.87062691 -1322.2075 0 1715600 -1322.2075 -1322.2075 -0.19900799 -0.27221091 -0.248229 -0.076584064 -1322.2075 0 1715700 -1322.2075 -1322.2075 -0.00072840449 -0.0002938284 0.0022161487 -0.0041075338 -1322.2075 0 1715800 -1322.2075 -1322.2075 -1.5871881e-05 -3.0165793e-05 -7.8641681e-06 -9.585681e-06 -1322.2075 0 1715900 -1322.2075 -1322.2075 3.1621248e-07 1.0289508e-07 6.1684207e-07 2.2890028e-07 -1322.2075 0 1715935 -1322.2075 -1322.2075 -9.5165511e-09 -4.4505887e-08 3.5599633e-08 -1.9643399e-08 -1322.2075 0 Loop time of 3.66161 on 1 procs for 1161 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.13604919 -1322.2075221 -1322.2075221 Force two-norm initial, final = 12.7617 8.44582e-11 Force max component initial, final = 11.6438 4.50575e-11 Final line search alpha, max atom move = 1 4.50575e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7394 | 2.7394 | 2.7394 | 0.0 | 74.81 Neigh | 0.45296 | 0.45296 | 0.45296 | 0.0 | 12.37 Comm | 0.15169 | 0.15169 | 0.15169 | 0.0 | 4.14 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.04 Other | | 0.3158 | | | 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: 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 = 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 : 1715935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715935 -1321.0915 -1321.0915 5468.4007 2340.2519 -1388.8451 15453.795 -1321.0915 0 1716000 -1321.2091 -1321.2091 -227.83988 -865.33047 719.63148 -537.82065 -1321.2091 0 1716100 -1321.2132 -1321.2132 -220.36491 -219.66795 -34.121008 -407.30578 -1321.2132 0 1716200 -1321.2134 -1321.2134 -8.172314 2.599691 -51.638366 24.521733 -1321.2134 0 1716300 -1321.2134 -1321.2134 12.303797 1.9192246 13.67428 21.317887 -1321.2134 0 1716400 -1321.2134 -1321.2134 -0.10422886 -1.5497008 0.83304211 0.40397207 -1321.2134 0 1716500 -1321.2134 -1321.2134 -0.48133847 -0.11444093 0.20674961 -1.5363241 -1321.2134 0 1716600 -1321.2134 -1321.2134 0.33725074 0.70459624 0.078748879 0.2284071 -1321.2134 0 1716682 -1321.2134 -1321.2134 0.015177438 -0.013964233 -0.080928473 0.14042502 -1321.2134 0 Loop time of 2.62607 on 1 procs for 747 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.09146505 -1321.21342307 -1321.21342307 Force two-norm initial, final = 16.6071 0.000168057 Force max component initial, final = 15.6458 0.000142153 Final line search alpha, max atom move = 1 0.000142153 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6803 | 1.6803 | 1.6803 | 0.0 | 63.98 Neigh | 0.58695 | 0.58695 | 0.58695 | 0.0 | 22.35 Comm | 0.098439 | 0.098439 | 0.098439 | 0.0 | 3.75 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.04 Other | | 0.2593 | | | 9.88 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: 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 = 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 : 1716682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716682 -1319.9797 -1319.9797 6082.1267 1554.5367 -848.11323 17539.957 -1319.9797 0 1716700 -1320.1104 -1320.1104 1189.9514 1049.4569 860.52806 1659.8692 -1320.1104 0 1716800 -1320.1302 -1320.1302 -149.91211 -178.63774 -78.812767 -192.28582 -1320.1302 0 1716900 -1320.1303 -1320.1303 -4.0339854 -2.4619044 -1.9712818 -7.66877 -1320.1303 0 1717000 -1320.1303 -1320.1303 -11.626002 -13.727571 -5.8284798 -15.321957 -1320.1303 0 1717100 -1320.1304 -1320.1304 -0.47548201 -1.8422426 0.78628833 -0.37049174 -1320.1304 0 1717200 -1320.1304 -1320.1304 -1.3350394 -0.013557225 -4.3531139 0.36155281 -1320.1304 0 1717300 -1320.1304 -1320.1304 -0.0026126583 -0.020648149 -0.0134673 0.026277474 -1320.1304 0 1717400 -1320.1304 -1320.1304 0.0017851617 0.0033765914 0.0003800023 0.0015988914 -1320.1304 0 1717437 -1320.1304 -1320.1304 8.5092521e-06 -3.828644e-07 -8.081831e-07 2.6718804e-05 -1320.1304 0 Loop time of 2.68508 on 1 procs for 755 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.97970676 -1320.13035254 -1320.13035254 Force two-norm initial, final = 18.6645 2.66745e-07 Force max component initial, final = 17.7671 5.95377e-08 Final line search alpha, max atom move = 1 5.95377e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9605 | 1.9605 | 1.9605 | 0.0 | 73.01 Neigh | 0.43752 | 0.43752 | 0.43752 | 0.0 | 16.29 Comm | 0.10503 | 0.10503 | 0.10503 | 0.0 | 3.91 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.04 Other | | 0.1809 | | | 6.74 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: 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 = 227 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 : 1717437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717437 -1318.9028 -1318.9028 6067.7664 690.39609 -457.55985 17970.463 -1318.9028 0 1717500 -1319.0544 -1319.0544 100.37119 93.979501 1.8759519 205.25813 -1319.0544 0 1717600 -1319.0571 -1319.0571 8.516839 -11.194636 6.5408146 30.204339 -1319.0571 0 1717700 -1319.0572 -1319.0572 -19.040131 -18.940238 -3.0829503 -35.097206 -1319.0572 0 1717800 -1319.0572 -1319.0572 1.9855462 2.9980125 3.5431563 -0.58453027 -1319.0572 0 1717900 -1319.0572 -1319.0572 0.35614316 0.34690677 0.63582416 0.085698535 -1319.0572 0 1718000 -1319.0572 -1319.0572 0.87239917 1.1902302 1.2620004 0.16496696 -1319.0572 0 1718100 -1319.0572 -1319.0572 0.0074260422 0.0096954532 0.0025316274 0.010051046 -1319.0572 0 1718200 -1319.0572 -1319.0572 -6.1340765e-07 -2.2855725e-07 -4.5617356e-06 2.9500698e-06 -1319.0572 0 1718270 -1319.0572 -1319.0572 -9.5179469e-08 2.3172185e-07 2.3275294e-07 -7.5001319e-07 -1319.0572 0 Loop time of 3.00329 on 1 procs for 833 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.90279897 -1319.05716561 -1319.05716561 Force two-norm initial, final = 19.0403 9.40366e-10 Force max component initial, final = 18.214 7.60122e-10 Final line search alpha, max atom move = 1 7.60122e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1459 | 2.1459 | 2.1459 | 0.0 | 71.45 Neigh | 0.52848 | 0.52848 | 0.52848 | 0.0 | 17.60 Comm | 0.11592 | 0.11592 | 0.11592 | 0.0 | 3.86 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.03 Other | | 0.2117 | | | 7.05 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: 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 = 240 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 : 1718270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718270 -1317.9165 -1317.9165 5701.9288 84.269377 -202.65703 17224.174 -1317.9165 0 1718300 -1318.0457 -1318.0457 168.00789 421.94975 -359.54312 441.61703 -1318.0457 0 1718400 -1318.0559 -1318.0559 -115.56913 -51.046764 -151.18005 -144.48057 -1318.0559 0 1718500 -1318.056 -1318.056 8.5512609 73.81505 11.970716 -60.131984 -1318.056 0 1718600 -1318.0561 -1318.0561 -40.870686 -63.436599 -24.350789 -34.824669 -1318.0561 0 1718700 -1318.0561 -1318.0561 -8.045146 0.63174758 -13.075644 -11.691542 -1318.0561 0 1718795 -1318.0561 -1318.0561 0.13471895 0.14373218 0.027956966 0.23246769 -1318.0561 0 Loop time of 2.13269 on 1 procs for 525 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 = -1317.91645577 -1318.05606609 -1318.05606609 Force two-norm initial, final = 18.2211 0.000348609 Force max component initial, final = 17.4685 0.000235754 Final line search alpha, max atom move = 1 0.000235754 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4294 | 1.4294 | 1.4294 | 0.0 | 67.03 Neigh | 0.48243 | 0.48243 | 0.48243 | 0.0 | 22.62 Comm | 0.059894 | 0.059894 | 0.059894 | 0.0 | 2.81 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.03 Other | | 0.1601 | | | 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: 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 = 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 : 1718795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718795 -1317.0407 -1317.0407 5173.5685 -266.60066 -67.543063 15854.849 -1317.0407 0 1718800 -1317.1149 -1317.1149 -9020.2407 -8202.9335 -7551.9017 -11305.887 -1317.1149 0 1718900 -1317.1564 -1317.1564 32.901445 70.657623 -24.782496 52.829208 -1317.1564 0 1719000 -1317.1578 -1317.1578 -11.29891 12.728457 -30.133424 -16.491762 -1317.1578 0 1719100 -1317.1578 -1317.1578 6.8759908 15.517232 -5.7188508 10.829591 -1317.1578 0 1719200 -1317.1578 -1317.1578 -2.2412901 -1.8044046 -4.3610009 -0.55846492 -1317.1578 0 1719300 -1317.1578 -1317.1578 0.12831754 -1.9547343 1.8378229 0.50186403 -1317.1578 0 1719400 -1317.1578 -1317.1578 -0.066828881 -0.084681672 -0.039165777 -0.076639194 -1317.1578 0 1719500 -1317.1578 -1317.1578 2.7106153e-07 1.1058506e-05 -9.7690937e-06 -4.762279e-07 -1317.1578 0 1719520 -1317.1578 -1317.1578 4.3637783e-05 0.00027984996 -0.000181419 3.2482385e-05 -1317.1578 0 Loop time of 2.58213 on 1 procs for 725 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.04066592 -1317.15777425 -1317.15777425 Force two-norm initial, final = 16.7586 3.45624e-07 Force max component initial, final = 16.0895 2.84182e-07 Final line search alpha, max atom move = 1 2.84182e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.898 | 1.898 | 1.898 | 0.0 | 73.50 Neigh | 0.37586 | 0.37586 | 0.37586 | 0.0 | 14.56 Comm | 0.13111 | 0.13111 | 0.13111 | 0.0 | 5.08 Output | 0.010999 | 0.010999 | 0.010999 | 0.0 | 0.43 Modify | 0.014122 | 0.014122 | 0.014122 | 0.0 | 0.55 Other | | 0.1521 | | | 5.89 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: 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 = 197 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 : 1719520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719520 -1316.2828 -1316.2828 4604.3842 -414.85371 1.5182332 14226.488 -1316.2828 0 1719600 -1316.3741 -1316.3741 -48.374535 -68.04589 -39.853153 -37.224562 -1316.3741 0 1719700 -1316.3757 -1316.3757 -1.2931531 -3.9576586 -1.5447579 1.6229571 -1316.3757 0 1719800 -1316.3757 -1316.3757 3.6122298 3.25315 2.3710125 5.2125267 -1316.3757 0 1719900 -1316.3757 -1316.3757 0.67374696 0.5053968 1.5042252 0.011618887 -1316.3757 0 1720000 -1316.3757 -1316.3757 0.43582397 -0.086400453 0.41915321 0.97471916 -1316.3757 0 1720100 -1316.3757 -1316.3757 0.046192548 0.074939478 0.029311478 0.03432669 -1316.3757 0 1720200 -1316.3757 -1316.3757 0.045617474 0.082066121 -0.0086881618 0.063474464 -1316.3757 0 1720300 -1316.3757 -1316.3757 -0.00076133593 -0.0082214581 0.010991258 -0.0050538072 -1316.3757 0 1720400 -1316.3757 -1316.3757 -0.00037481915 -0.0001449883 -0.00059244344 -0.00038702572 -1316.3757 0 1720500 -1316.3757 -1316.3757 -2.9709059e-07 -3.3292058e-07 -2.6635741e-07 -2.919938e-07 -1316.3757 0 1720591 -1316.3757 -1316.3757 -3.4117221e-08 -3.9825008e-08 -8.4458613e-09 -5.4080795e-08 -1316.3757 0 Loop time of 3.51433 on 1 procs for 1071 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.28280629 -1316.37574789 -1316.37574789 Force two-norm initial, final = 15.0207 1.05234e-10 Force max component initial, final = 14.4454 5.49123e-11 Final line search alpha, max atom move = 1 5.49123e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7076 | 2.7076 | 2.7076 | 0.0 | 77.05 Neigh | 0.38284 | 0.38284 | 0.38284 | 0.0 | 10.89 Comm | 0.11028 | 0.11028 | 0.11028 | 0.0 | 3.14 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.04 Other | | 0.3119 | | | 8.87 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: 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 = 163 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720591 -1315.642 -1315.642 3841.7825 -629.99832 50.339583 12105.006 -1315.642 0 1720600 -1315.6953 -1315.6953 -3720.6903 -1992.0629 -9052.3516 -117.65637 -1315.6953 0 1720700 -1315.7103 -1315.7103 -285.74164 -43.40474 -576.32631 -237.49388 -1315.7103 0 1720800 -1315.7109 -1315.7109 19.393534 0.40369915 -3.4721158 61.249019 -1315.7109 0 1720900 -1315.7109 -1315.7109 -1.1665374 -0.65901241 -1.7385392 -1.1020605 -1315.7109 0 1721000 -1315.7109 -1315.7109 2.2544078 11.882529 -3.8988685 -1.220437 -1315.7109 0 1721100 -1315.7109 -1315.7109 -0.22971234 0.16503048 -0.3074519 -0.54671561 -1315.7109 0 1721200 -1315.7109 -1315.7109 -0.032310213 -0.035165046 -0.08082859 0.019062997 -1315.7109 0 1721206 -1315.7109 -1315.7109 -0.13950968 0.014873833 -0.17653659 -0.25686629 -1315.7109 0 Loop time of 1.73321 on 1 procs for 615 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.6420394 -1315.71088459 -1315.71088459 Force two-norm initial, final = 12.7961 0.000351716 Force max component initial, final = 12.2978 0.000260957 Final line search alpha, max atom move = 1 0.000260957 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2518 | 1.2518 | 1.2518 | 0.0 | 72.22 Neigh | 0.26515 | 0.26515 | 0.26515 | 0.0 | 15.30 Comm | 0.050181 | 0.050181 | 0.050181 | 0.0 | 2.90 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.05 Other | | 0.165 | | | 9.52 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: 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 = 150 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721206 -1315.1102 -1315.1102 3161.3145 -694.05186 60.53861 10117.457 -1315.1102 0 1721300 -1315.1581 -1315.1581 -216.25185 -299.36084 -178.69969 -170.69501 -1315.1581 0 1721400 -1315.1588 -1315.1588 -2.9137647 -1.4931231 -4.6275632 -2.6206077 -1315.1588 0 1721500 -1315.1588 -1315.1588 0.70975067 0.9623135 0.43524877 0.73168975 -1315.1588 0 1721600 -1315.1588 -1315.1588 0.68983291 0.086515129 1.4006032 0.58238037 -1315.1588 0 1721700 -1315.1588 -1315.1588 0.26246732 0.4653399 0.12655408 0.19550796 -1315.1588 0 1721800 -1315.1588 -1315.1588 0.01188512 0.0055466793 0.0096096829 0.020498997 -1315.1588 0 1721900 -1315.1588 -1315.1588 -4.9779811e-05 9.3511929e-05 9.6621047e-05 -0.00033947241 -1315.1588 0 1721987 -1315.1588 -1315.1588 -3.7799154e-08 -2.859945e-08 -5.0727611e-08 -3.4070399e-08 -1315.1588 0 Loop time of 2.20436 on 1 procs for 781 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.11019728 -1315.15882204 -1315.15882204 Force two-norm initial, final = 10.7018 8.91558e-11 Force max component initial, final = 10.2834 5.15777e-11 Final line search alpha, max atom move = 1 5.15777e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.58 | 1.58 | 1.58 | 0.0 | 71.68 Neigh | 0.26077 | 0.26077 | 0.26077 | 0.0 | 11.83 Comm | 0.097778 | 0.097778 | 0.097778 | 0.0 | 4.44 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.05 Other | | 0.2644 | | | 12.00 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: 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 = 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 : 1721987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721987 -1314.6822 -1314.6822 2562.583 -587.98447 80.46203 8195.2714 -1314.6822 0 1722000 -1314.7082 -1314.7082 213.91151 -8.5394028 -320.88354 971.15748 -1314.7082 0 1722100 -1314.7143 -1314.7143 18.248256 -205.67131 -19.02018 279.43626 -1314.7143 0 1722200 -1314.7145 -1314.7145 -15.778909 -38.52288 -15.89532 7.0814727 -1314.7145 0 1722300 -1314.7145 -1314.7145 -0.99337095 -6.1377645 6.7143748 -3.5567232 -1314.7145 0 1722400 -1314.7145 -1314.7145 0.91118496 1.1739502 2.7556084 -1.1960037 -1314.7145 0 1722500 -1314.7145 -1314.7145 -0.48423028 -0.37277275 -0.43979027 -0.64012783 -1314.7145 0 1722600 -1314.7145 -1314.7145 -0.14994975 -0.092602603 -0.14409914 -0.2131475 -1314.7145 0 1722662 -1314.7145 -1314.7145 -0.010415164 0.17893671 0.06285127 -0.27303348 -1314.7145 0 Loop time of 1.93601 on 1 procs for 675 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.68223497 -1314.71448023 -1314.71448023 Force two-norm initial, final = 8.6673 0.000374534 Force max component initial, final = 8.33296 0.000277622 Final line search alpha, max atom move = 1 0.000277622 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2857 | 1.2857 | 1.2857 | 0.0 | 66.41 Neigh | 0.44729 | 0.44729 | 0.44729 | 0.0 | 23.10 Comm | 0.060336 | 0.060336 | 0.060336 | 0.0 | 3.12 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.05 Other | | 0.1416 | | | 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: 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 = 256 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 : 1722662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722662 -1314.353 -1314.353 1911.8557 -559.11897 10.222596 6284.4635 -1314.353 0 1722700 -1314.3713 -1314.3713 102.25129 62.432449 -358.80322 603.12466 -1314.3713 0 1722800 -1314.3723 -1314.3723 7.954431 -2.0524124 20.294515 5.6211909 -1314.3723 0 1722900 -1314.3723 -1314.3723 10.825905 22.25345 26.731681 -16.507414 -1314.3723 0 1723000 -1314.3723 -1314.3723 -0.010303406 0.26254632 0.057141529 -0.35059806 -1314.3723 0 1723100 -1314.3723 -1314.3723 -0.032305943 -0.043983233 -0.08464672 0.031712124 -1314.3723 0 1723187 -1314.3723 -1314.3723 -0.023991396 0.0023665072 -0.026650832 -0.047689864 -1314.3723 0 Loop time of 1.83645 on 1 procs for 525 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.35301177 -1314.37231909 -1314.37231909 Force two-norm initial, final = 6.65472 5.58917e-05 Force max component initial, final = 6.39216 4.85072e-05 Final line search alpha, max atom move = 1 4.85072e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3514 | 1.3514 | 1.3514 | 0.0 | 73.59 Neigh | 0.28066 | 0.28066 | 0.28066 | 0.0 | 15.28 Comm | 0.060219 | 0.060219 | 0.060219 | 0.0 | 3.28 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.01291 | 0.01291 | 0.01291 | 0.0 | 0.70 Other | | 0.1312 | | | 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: 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 = 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 : 1723187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723187 -1314.1174 -1314.1174 1367.4408 -399.21409 40.100466 4461.436 -1314.1174 0 1723200 -1314.1253 -1314.1253 154.65682 110.90136 -103.39142 456.46051 -1314.1253 0 1723300 -1314.1273 -1314.1273 17.857841 19.781606 2.3619632 31.429953 -1314.1273 0 1723400 -1314.1273 -1314.1273 5.3854857 -1.9108409 1.4886774 16.578621 -1314.1273 0 1723500 -1314.1273 -1314.1273 -0.66974153 2.4632212 2.7636834 -7.2361291 -1314.1273 0 1723600 -1314.1273 -1314.1273 -1.049254 -1.2670483 0.092337337 -1.973051 -1314.1273 0 1723700 -1314.1273 -1314.1273 0.0046481889 0.031160946 0.0085503654 -0.025766745 -1314.1273 0 1723800 -1314.1273 -1314.1273 0.024664089 0.044006281 -0.0023973942 0.032383379 -1314.1273 0 1723900 -1314.1273 -1314.1273 -0.00046870937 0.00039110098 0.00046247634 -0.0022597054 -1314.1273 0 1724000 -1314.1273 -1314.1273 -2.7389727e-07 1.1150476e-07 3.441597e-07 -1.2773563e-06 -1314.1273 0 1724100 -1314.1273 -1314.1273 4.1537423e-08 4.5091633e-08 1.3762784e-07 -5.8107198e-08 -1314.1273 0 1724113 -1314.1273 -1314.1273 -4.6383829e-08 -5.0278894e-08 -6.851173e-08 -2.0360864e-08 -1314.1273 0 Loop time of 3.11309 on 1 procs for 926 steps with 116 atoms 53.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.1173562 -1314.1273248 -1314.1273248 Force two-norm initial, final = 4.72578 1.87166e-10 Force max component initial, final = 4.53905 6.97152e-11 Final line search alpha, max atom move = 1 6.97152e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3638 | 2.3638 | 2.3638 | 0.0 | 75.93 Neigh | 0.32832 | 0.32832 | 0.32832 | 0.0 | 10.55 Comm | 0.08777 | 0.08777 | 0.08777 | 0.0 | 2.82 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.04 Other | | 0.3317 | | | 10.65 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: 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 = 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 : 1724113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724113 -1313.9721 -1313.9721 797.62262 -307.73539 -4.5828875 2705.1862 -1313.9721 0 1724200 -1313.9759 -1313.9759 9.7505676 -31.619027 50.493766 10.376964 -1313.9759 0 1724300 -1313.9759 -1313.9759 -2.4494348 1.9369276 -12.153897 2.8686644 -1313.9759 0 1724400 -1313.9759 -1313.9759 -3.5369403 -0.38712912 -7.6485485 -2.5751434 -1313.9759 0 1724500 -1313.9759 -1313.9759 0.071837036 0.061649353 0.080963744 0.072898012 -1313.9759 0 1724600 -1313.9759 -1313.9759 0.0039496743 0.00086016363 0.0024523206 0.0085365386 -1313.9759 0 1724700 -1313.9759 -1313.9759 -0.00088694466 -0.0020289149 -0.00033729232 -0.00029462678 -1313.9759 0 1724800 -1313.9759 -1313.9759 -0.0006340245 -0.00036641768 0.00026450484 -0.0018001607 -1313.9759 0 1724900 -1313.9759 -1313.9759 -5.5634386e-08 -5.2014065e-08 -5.1662877e-08 -6.3226214e-08 -1313.9759 0 1724999 -1313.9759 -1313.9759 -1.9975517e-08 -3.0122583e-08 -2.5513568e-08 -4.2903989e-09 -1313.9759 0 Loop time of 2.07664 on 1 procs for 886 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.97210574 -1313.9758838 -1313.9758838 Force two-norm initial, final = 2.87352 4.55367e-11 Force max component initial, final = 2.75276 3.06561e-11 Final line search alpha, max atom move = 1 3.06561e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6935 | 1.6935 | 1.6935 | 0.0 | 81.55 Neigh | 0.13973 | 0.13973 | 0.13973 | 0.0 | 6.73 Comm | 0.059036 | 0.059036 | 0.059036 | 0.0 | 2.84 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.06 Other | | 0.183 | | | 8.81 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: 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 = 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 : 1724999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724999 -1313.9157 -1313.9157 354.04968 -45.403307 4.9974907 1102.5549 -1313.9157 0 1725000 -1313.9157 -1313.9157 -230.45097 -269.77884 -255.24798 -166.32611 -1313.9157 0 1725100 -1313.9163 -1313.9163 -46.543647 -18.52795 -84.005227 -37.097764 -1313.9163 0 1725200 -1313.9163 -1313.9163 0.79451949 0.34430622 0.39998116 1.6392711 -1313.9163 0 1725300 -1313.9163 -1313.9163 0.25808583 0.20710846 1.1199122 -0.55276316 -1313.9163 0 1725400 -1313.9163 -1313.9163 -0.17004988 -0.1381599 -0.15224706 -0.21974268 -1313.9163 0 1725500 -1313.9163 -1313.9163 -0.00030061389 0.0011538102 0.00017027862 -0.0022259305 -1313.9163 0 1725600 -1313.9163 -1313.9163 -2.2633562e-05 -0.00016108068 4.8938727e-05 4.4241263e-05 -1313.9163 0 1725700 -1313.9163 -1313.9163 -2.02754e-06 -1.4068674e-06 -1.1590961e-06 -3.5166564e-06 -1313.9163 0 1725784 -1313.9163 -1313.9163 2.0538102e-07 1.063247e-07 3.5786564e-07 1.5195273e-07 -1313.9163 0 Loop time of 1.57225 on 1 procs for 785 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 = -1313.91566594 -1313.91627979 -1313.91627979 Force two-norm initial, final = 1.16274 4.28605e-10 Force max component initial, final = 1.12207 3.64217e-10 Final line search alpha, max atom move = 1 3.64217e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2189 | 1.2189 | 1.2189 | 0.0 | 77.52 Neigh | 0.085697 | 0.085697 | 0.085697 | 0.0 | 5.45 Comm | 0.07263 | 0.07263 | 0.07263 | 0.0 | 4.62 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.06 Other | | 0.1939 | | | 12.33 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: 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 = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725784 -1313.9465 -1313.9465 -113.46851 93.638545 43.65702 -477.7011 -1313.9465 0 1725800 -1313.9466 -1313.9466 26.968173 -14.628264 77.739784 17.792998 -1313.9466 0 1725900 -1313.9467 -1313.9467 5.851287 1.5295391 0.33736061 15.686961 -1313.9467 0 1726000 -1313.9467 -1313.9467 -0.48200253 0.85294522 -4.2333545 1.9344017 -1313.9467 0 1726100 -1313.9467 -1313.9467 0.049797265 0.035742606 0.04284262 0.070806568 -1313.9467 0 1726200 -1313.9467 -1313.9467 0.0021253529 0.0020551628 0.0026360476 0.0016848483 -1313.9467 0 1726232 -1313.9467 -1313.9467 3.8632889e-06 8.7718065e-05 -0.00010471905 2.8590848e-05 -1313.9467 0 Loop time of 1.47652 on 1 procs for 448 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.94652232 -1313.94666449 -1313.94666449 Force two-norm initial, final = 0.518423 2.60892e-07 Force max component initial, final = 0.486181 1.06576e-07 Final line search alpha, max atom move = 1 1.06576e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1687 | 1.1687 | 1.1687 | 0.0 | 79.15 Neigh | 0.10704 | 0.10704 | 0.10704 | 0.0 | 7.25 Comm | 0.042976 | 0.042976 | 0.042976 | 0.0 | 2.91 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.04 Other | | 0.1571 | | | 10.64 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: 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 = 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 : 1726232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726232 -1314.0652 -1314.0652 -622.31118 179.51398 5.9969973 -2052.4445 -1314.0652 0 1726300 -1314.0675 -1314.0675 104.12095 135.87165 56.429572 120.06164 -1314.0675 0 1726400 -1314.0676 -1314.0676 23.691084 48.630229 4.36655 18.076472 -1314.0676 0 1726500 -1314.0676 -1314.0676 0.82978942 3.1711199 0.39992443 -1.081676 -1314.0676 0 1726600 -1314.0676 -1314.0676 2.0529087 1.6363853 0.44006603 4.0822747 -1314.0676 0 1726700 -1314.0676 -1314.0676 0.02717943 0.043613927 0.044555126 -0.0066307634 -1314.0676 0 1726748 -1314.0676 -1314.0676 -0.011165858 -0.01952915 -0.017031046 0.0030626204 -1314.0676 0 Loop time of 1.89265 on 1 procs for 516 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 = -1314.06521162 -1314.06755292 -1314.06755292 Force two-norm initial, final = 2.17668 2.79525e-05 Force max component initial, final = 2.08883 1.98735e-05 Final line search alpha, max atom move = 1 1.98735e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3364 | 1.3364 | 1.3364 | 0.0 | 70.61 Neigh | 0.26789 | 0.26789 | 0.26789 | 0.0 | 14.15 Comm | 0.050162 | 0.050162 | 0.050162 | 0.0 | 2.65 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.04 Other | | 0.2374 | | | 12.54 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: 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 = 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 : 1726748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726748 -1314.2734 -1314.2734 -1155.9366 295.57758 -67.897388 -3695.49 -1314.2734 0 1726800 -1314.2805 -1314.2805 106.64988 358.78412 -9.906782 -28.92769 -1314.2805 0 1726900 -1314.2808 -1314.2808 -3.4627556 -116.90783 61.589879 44.929681 -1314.2808 0 1727000 -1314.2808 -1314.2808 -2.6074531 -4.0358073 -0.13448799 -3.6520642 -1314.2808 0 1727061 -1314.2808 -1314.2808 0.31150132 0.3397877 0.26636126 0.32835499 -1314.2808 0 Loop time of 1.31666 on 1 procs for 313 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.27344284 -1314.28080115 -1314.28080115 Force two-norm initial, final = 3.90819 0.000734978 Force max component initial, final = 3.76067 0.000345719 Final line search alpha, max atom move = 1 0.000345719 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83148 | 0.83148 | 0.83148 | 0.0 | 63.15 Neigh | 0.32545 | 0.32545 | 0.32545 | 0.0 | 24.72 Comm | 0.055782 | 0.055782 | 0.055782 | 0.0 | 4.24 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.03 Other | | 0.1035 | | | 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: 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 = 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 : 1727061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727061 -1314.5748 -1314.5748 -1583.0168 447.67197 -32.607892 -5164.1146 -1314.5748 0 1727100 -1314.5888 -1314.5888 43.598264 -852.55492 162.37849 820.97122 -1314.5888 0 1727200 -1314.5897 -1314.5897 -59.19699 -125.31757 -57.110221 4.8368181 -1314.5897 0 1727300 -1314.5897 -1314.5897 1.9850289 1.4308146 2.8170948 1.7071774 -1314.5897 0 1727400 -1314.5897 -1314.5897 -1.1692758 0.013590324 -0.67588498 -2.8455328 -1314.5897 0 1727500 -1314.5897 -1314.5897 3.0665874 6.3255044 -5.1662778 8.0405357 -1314.5897 0 1727600 -1314.5897 -1314.5897 -0.052716582 -0.063044819 -0.038938018 -0.056166907 -1314.5897 0 1727700 -1314.5897 -1314.5897 0.031900706 0.033788134 0.085045711 -0.023131728 -1314.5897 0 1727800 -1314.5897 -1314.5897 -0.00016341868 -0.00017233635 -0.00015520556 -0.00016271412 -1314.5897 0 1727851 -1314.5897 -1314.5897 5.2941561e-06 1.9064905e-05 3.6668392e-05 -3.9850829e-05 -1314.5897 0 Loop time of 2.7352 on 1 procs for 790 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.57479686 -1314.58969229 -1314.58969229 Force two-norm initial, final = 5.46818 5.88575e-08 Force max component initial, final = 5.25432 4.05468e-08 Final line search alpha, max atom move = 1 4.05468e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0342 | 2.0342 | 2.0342 | 0.0 | 74.37 Neigh | 0.30026 | 0.30026 | 0.30026 | 0.0 | 10.98 Comm | 0.12436 | 0.12436 | 0.12436 | 0.0 | 4.55 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.05 Other | | 0.2749 | | | 10.05 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: 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 = 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 : 1727851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727851 -1314.9736 -1314.9736 -2085.9421 504.90968 -52.819714 -6709.9162 -1314.9736 0 1727900 -1314.9979 -1314.9979 -210.88927 -177.81677 -190.98461 -263.86643 -1314.9979 0 1728000 -1314.999 -1314.999 65.559328 20.682123 71.565944 104.42992 -1314.999 0 1728100 -1314.999 -1314.999 -0.78768897 0.2989649 0.80848593 -3.4705177 -1314.999 0 1728200 -1314.999 -1314.999 -1.3430779 -1.6149766 1.2104542 -3.6247114 -1314.999 0 1728300 -1314.999 -1314.999 0.44535329 0.354604 0.82342499 0.15803088 -1314.999 0 1728400 -1314.999 -1314.999 -0.014395772 -0.060025287 -0.0075531536 0.024391123 -1314.999 0 1728460 -1314.999 -1314.999 -0.059754917 -0.05090999 -0.090973499 -0.037381263 -1314.999 0 Loop time of 2.05289 on 1 procs for 609 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.97362143 -1314.99904468 -1314.99904468 Force two-norm initial, final = 7.09682 0.000154455 Force max component initial, final = 6.82554 9.25158e-05 Final line search alpha, max atom move = 1 9.25158e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4863 | 1.4863 | 1.4863 | 0.0 | 72.40 Neigh | 0.27966 | 0.27966 | 0.27966 | 0.0 | 13.62 Comm | 0.11195 | 0.11195 | 0.11195 | 0.0 | 5.45 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.04 Other | | 0.1741 | | | 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: 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 = 132 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728460 -1315.4752 -1315.4752 -2602.2189 523.93796 -105.70462 -8224.89 -1315.4752 0 1728500 -1315.5115 -1315.5115 87.899001 79.177102 344.69753 -160.17763 -1315.5115 0 1728600 -1315.514 -1315.514 -64.883352 -76.519104 -25.871836 -92.259115 -1315.514 0 1728700 -1315.5141 -1315.5141 25.672248 17.822494 34.142325 25.051925 -1315.5141 0 1728800 -1315.5141 -1315.5141 -1.2465352 -6.3500532 0.66522888 1.9452186 -1315.5141 0 1728900 -1315.5141 -1315.5141 -0.74558452 -1.66508 -0.95513532 0.38346178 -1315.5141 0 1728988 -1315.5141 -1315.5141 -0.21053643 -0.17394307 -0.20496662 -0.25269959 -1315.5141 0 Loop time of 1.85441 on 1 procs for 528 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 = -1315.47522396 -1315.51413041 -1315.51413041 Force two-norm initial, final = 8.69322 0.000470764 Force max component initial, final = 8.36407 0.000256974 Final line search alpha, max atom move = 1 0.000256974 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1676 | 1.1676 | 1.1676 | 0.0 | 62.96 Neigh | 0.44896 | 0.44896 | 0.44896 | 0.0 | 24.21 Comm | 0.08606 | 0.08606 | 0.08606 | 0.0 | 4.64 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.03 Other | | 0.1511 | | | 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: 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 = 226 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 : 1728988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728988 -1316.0854 -1316.0854 -3047.4995 517.38668 -24.44024 -9635.4449 -1316.0854 0 1729000 -1316.129 -1316.129 263.72352 82.861656 525.19384 183.11507 -1316.129 0 1729100 -1316.14 -1316.14 -93.782865 28.675523 -121.8584 -188.16572 -1316.14 0 1729200 -1316.1403 -1316.1403 8.5831723 17.661895 10.812112 -2.7244899 -1316.1403 0 1729300 -1316.1403 -1316.1403 6.0592795 8.6101703 7.3985544 2.169114 -1316.1403 0 1729400 -1316.1403 -1316.1403 -3.7931082 2.9011615 -8.0202076 -6.2602785 -1316.1403 0 1729500 -1316.1403 -1316.1403 -0.5869857 0.67961742 -0.83223266 -1.6083419 -1316.1403 0 1729600 -1316.1403 -1316.1403 -0.90486318 0.77168717 -3.0512191 -0.4350576 -1316.1403 0 1729700 -1316.1403 -1316.1403 0.22859499 0.063023763 0.18331681 0.43944439 -1316.1403 0 1729800 -1316.1403 -1316.1403 0.052578543 0.060255388 0.040749076 0.056731163 -1316.1403 0 1729839 -1316.1403 -1316.1403 -0.0028896427 -0.024924196 0.032728417 -0.016473149 -1316.1403 0 Loop time of 2.68463 on 1 procs for 851 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.08535164 -1316.14032328 -1316.14032328 Force two-norm initial, final = 10.1835 4.51915e-05 Force max component initial, final = 9.79477 3.32565e-05 Final line search alpha, max atom move = 1 3.32565e-05 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.972 | 1.972 | 1.972 | 0.0 | 73.46 Neigh | 0.37204 | 0.37204 | 0.37204 | 0.0 | 13.86 Comm | 0.089544 | 0.089544 | 0.089544 | 0.0 | 3.34 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.04 Other | | 0.2497 | | | 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: 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 = 192 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 : 1729839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729839 -1316.8086 -1316.8086 -3487.1594 480.38524 51.461294 -10993.325 -1316.8086 0 1729900 -1316.88 -1316.88 196.02831 335.13852 66.098149 186.84826 -1316.88 0 1730000 -1316.8821 -1316.8821 -5.5776907 -9.9743599 2.2899301 -9.0486421 -1316.8821 0 1730100 -1316.8821 -1316.8821 -25.290737 -3.3175109 -31.811426 -40.743274 -1316.8821 0 1730200 -1316.8821 -1316.8821 3.2400593 2.0234777 7.0430577 0.65364251 -1316.8821 0 1730300 -1316.8821 -1316.8821 0.097949597 0.27727269 0.19780552 -0.18122942 -1316.8821 0 1730386 -1316.8821 -1316.8821 8.2890212e-06 -0.0035325386 -4.1525457e-05 0.0035989312 -1316.8821 0 Loop time of 1.59605 on 1 procs for 547 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.80858523 -1316.88210757 -1316.88210757 Force two-norm initial, final = 11.6195 3.02272e-05 Force max component initial, final = 11.1702 7.02694e-06 Final line search alpha, max atom move = 1 7.02694e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1887 | 1.1887 | 1.1887 | 0.0 | 74.48 Neigh | 0.2146 | 0.2146 | 0.2146 | 0.0 | 13.45 Comm | 0.047488 | 0.047488 | 0.047488 | 0.0 | 2.98 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.011527 | 0.011527 | 0.011527 | 0.0 | 0.72 Other | | 0.1336 | | | 8.37 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: 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 = 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 : 1730386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730386 -1317.6465 -1317.6465 -4042.0552 226.12718 44.910154 -12397.203 -1317.6465 0 1730400 -1317.7218 -1317.7218 -183.26994 2156.5599 -2123.7549 -582.61478 -1317.7218 0 1730500 -1317.7404 -1317.7404 -147.41076 105.02052 -427.11704 -120.13577 -1317.7404 0 1730600 -1317.7409 -1317.7409 -1.7950741 -5.7114065 10.600933 -10.274749 -1317.7409 0 1730700 -1317.7409 -1317.7409 -0.39472602 -1.890555 -2.996274 3.7026509 -1317.7409 0 1730800 -1317.7409 -1317.7409 -6.9207659 -4.5702797 -20.646324 4.4543065 -1317.7409 0 1730900 -1317.7409 -1317.7409 0.29532694 -0.6523548 0.37879102 1.1595446 -1317.7409 0 1731000 -1317.7409 -1317.7409 0.11278789 -0.013758522 0.26267877 0.089443421 -1317.7409 0 1731044 -1317.7409 -1317.7409 0.12385924 0.078760889 -0.10431561 0.39713245 -1317.7409 0 Loop time of 2.09261 on 1 procs for 658 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.64652546 -1317.74091439 -1317.74091439 Force two-norm initial, final = 13.0895 0.000454306 Force max component initial, final = 12.5903 0.000403326 Final line search alpha, max atom move = 1 0.000403326 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4426 | 1.4426 | 1.4426 | 0.0 | 68.94 Neigh | 0.33112 | 0.33112 | 0.33112 | 0.0 | 15.82 Comm | 0.092182 | 0.092182 | 0.092182 | 0.0 | 4.41 Output | 0.01389 | 0.01389 | 0.01389 | 0.0 | 0.66 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.05 Other | | 0.2118 | | | 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: 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 = 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 : 1731044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731044 -1318.5949 -1318.5949 -4419.5184 4.809088 109.24311 -13372.607 -1318.5949 0 1731100 -1318.7034 -1318.7034 -210.44421 -282.45456 -255.63922 -93.238837 -1318.7034 0 1731200 -1318.7079 -1318.7079 -4.9541154 64.194286 -112.52683 33.470195 -1318.7079 0 1731300 -1318.7081 -1318.7081 -38.278829 -42.179461 -13.802999 -58.854027 -1318.7081 0 1731400 -1318.7081 -1318.7081 1.0503237 0.81706015 1.3440158 0.98989514 -1318.7081 0 1731500 -1318.7081 -1318.7081 3.015709 3.398732 0.66697711 4.9814178 -1318.7081 0 1731600 -1318.7081 -1318.7081 0.054705575 0.066529309 0.28981647 -0.19222905 -1318.7081 0 1731700 -1318.7081 -1318.7081 0.0070973171 0.020638248 -0.012834261 0.013487964 -1318.7081 0 1731800 -1318.7081 -1318.7081 -2.4429164e-07 6.962711e-06 -1.7266841e-06 -5.9689019e-06 -1318.7081 0 1731881 -1318.7081 -1318.7081 -1.1334137e-07 -1.028979e-07 -1.8152646e-07 -5.5599741e-08 -1318.7081 0 Loop time of 2.94366 on 1 procs for 837 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.59485217 -1318.70806946 -1318.70806946 Force two-norm initial, final = 14.1312 2.22814e-10 Force max component initial, final = 13.5732 1.8415e-10 Final line search alpha, max atom move = 1 1.8415e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0795 | 2.0795 | 2.0795 | 0.0 | 70.64 Neigh | 0.46662 | 0.46662 | 0.46662 | 0.0 | 15.85 Comm | 0.1401 | 0.1401 | 0.1401 | 0.0 | 4.76 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.04 Other | | 0.2561 | | | 8.70 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: 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 = 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 : 1731881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731881 -1319.6312 -1319.6312 -4734.9102 -422.15289 252.28122 -14034.859 -1319.6312 0 1731900 -1319.7391 -1319.7391 32.248082 -1421.7673 -9.5762426 1528.0878 -1319.7391 0 1732000 -1319.7587 -1319.7587 367.30409 439.71489 736.638 -74.440612 -1319.7587 0 1732100 -1319.7593 -1319.7593 -50.372686 -69.072695 -92.170125 10.124764 -1319.7593 0 1732200 -1319.7594 -1319.7594 -8.7197714 -17.632073 -15.541218 7.0139766 -1319.7594 0 1732300 -1319.7594 -1319.7594 0.56334947 0.73417463 0.038639544 0.91723422 -1319.7594 0 1732400 -1319.7594 -1319.7594 1.565233 1.8243559 1.6944607 1.1768824 -1319.7594 0 1732500 -1319.7594 -1319.7594 0.023040177 0.051610724 -0.097598305 0.11510811 -1319.7594 0 1732600 -1319.7594 -1319.7594 0.091841216 0.079327591 0.066668235 0.12952782 -1319.7594 0 1732700 -1319.7594 -1319.7594 -1.1541177e-08 -8.7441312e-05 0.00011173177 -2.4325085e-05 -1319.7594 0 1732800 -1319.7594 -1319.7594 -1.0575082e-07 -2.0304841e-08 -1.4231462e-07 -1.5463302e-07 -1319.7594 0 1732818 -1319.7594 -1319.7594 2.8888337e-08 4.1636272e-09 2.4928955e-07 -1.6678817e-07 -1319.7594 0 Loop time of 2.77993 on 1 procs for 937 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.63121571 -1319.75937276 -1319.75937276 Force two-norm initial, final = 14.848 3.19018e-10 Force max component initial, final = 14.2368 2.52732e-10 Final line search alpha, max atom move = 1 2.52732e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9985 | 1.9985 | 1.9985 | 0.0 | 71.89 Neigh | 0.37017 | 0.37017 | 0.37017 | 0.0 | 13.32 Comm | 0.11628 | 0.11628 | 0.11628 | 0.0 | 4.18 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.05 Other | | 0.2934 | | | 10.56 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: 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 = 232 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 : 1732818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732818 -1320.7143 -1320.7143 -4809.1917 -930.26367 538.07746 -14035.389 -1320.7143 0 1732900 -1320.8432 -1320.8432 320.34444 893.31718 1337.4019 -1269.6857 -1320.8432 0 1733000 -1320.8446 -1320.8446 12.953219 13.50373 22.784871 2.5710569 -1320.8446 0 1733100 -1320.8446 -1320.8446 -4.6736215 -2.1309559 -9.3529959 -2.5369126 -1320.8446 0 1733200 -1320.8446 -1320.8446 0.54673152 0.17118766 1.828816 -0.3598091 -1320.8446 0 1733300 -1320.8446 -1320.8446 0.061390209 -0.12472865 0.57851962 -0.26962034 -1320.8446 0 1733400 -1320.8446 -1320.8446 0.12032501 0.49214858 0.35046349 -0.48163705 -1320.8446 0 1733500 -1320.8446 -1320.8446 -0.040318858 0.16708381 -0.21090035 -0.077140037 -1320.8446 0 1733600 -1320.8446 -1320.8446 0.0043723272 0.0058744765 -0.00045332435 0.0076958294 -1320.8446 0 1733700 -1320.8446 -1320.8446 7.354221e-05 -0.00012185134 0.00058398305 -0.00024150508 -1320.8446 0 1733800 -1320.8446 -1320.8446 3.1596386e-05 2.0404259e-05 5.2154889e-05 2.223001e-05 -1320.8446 0 1733856 -1320.8446 -1320.8446 5.1654176e-06 7.3855099e-06 2.5572259e-06 5.5535171e-06 -1320.8446 0 Loop time of 2.93075 on 1 procs for 1038 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.71430164 -1320.84459839 -1320.84459839 Force two-norm initial, final = 14.8925 9.75471e-09 Force max component initial, final = 14.2284 7.48171e-09 Final line search alpha, max atom move = 1 7.48171e-09 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.24 | 2.24 | 2.24 | 0.0 | 76.43 Neigh | 0.31802 | 0.31802 | 0.31802 | 0.0 | 10.85 Comm | 0.12725 | 0.12725 | 0.12725 | 0.0 | 4.34 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0014024 | 0.0014024 | 0.0014024 | 0.0 | 0.05 Other | | 0.2439 | | | 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: 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 = 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 : 1733856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733856 -1321.7618 -1321.7618 -4596.0957 -1614.1629 923.73075 -13097.855 -1321.7618 0 1733900 -1321.87 -1321.87 1087.4914 1916.3394 -19.368785 1365.5035 -1321.87 0 1734000 -1321.8764 -1321.8764 28.172722 80.789644 36.306974 -32.57845 -1321.8764 0 1734100 -1321.8766 -1321.8766 -5.1773532 -9.7904129 9.5596981 -15.301345 -1321.8766 0 1734200 -1321.8766 -1321.8766 3.72937 1.7478397 2.4598125 6.9804579 -1321.8766 0 1734300 -1321.8766 -1321.8766 -1.9992104 5.2645416 0.69860827 -11.960781 -1321.8766 0 1734400 -1321.8766 -1321.8766 0.99460436 0.97761486 -1.5903187 3.5965169 -1321.8766 0 1734500 -1321.8766 -1321.8766 0.53874188 0.61463657 0.51716207 0.48442699 -1321.8766 0 1734600 -1321.8766 -1321.8766 0.76498041 0.46779319 0.99372516 0.83342289 -1321.8766 0 1734700 -1321.8766 -1321.8766 0.17090136 0.066395082 0.21392866 0.23238033 -1321.8766 0 1734800 -1321.8766 -1321.8766 -0.022388828 -0.028527428 -0.0051751528 -0.033463902 -1321.8766 0 1734900 -1321.8766 -1321.8766 0.0050382031 -0.00025882887 0.01034402 0.0050294184 -1321.8766 0 1735000 -1321.8766 -1321.8766 2.6662184e-06 1.0999204e-05 2.2332596e-05 -2.5333144e-05 -1321.8766 0 1735096 -1321.8766 -1321.8766 -4.8536962e-09 1.0629846e-08 -6.5619665e-09 -1.8628968e-08 -1321.8766 0 Loop time of 4.36923 on 1 procs for 1240 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.76179404 -1321.87659259 -1321.87659259 Force two-norm initial, final = 13.9968 4.87384e-11 Force max component initial, final = 13.27 1.88759e-11 Final line search alpha, max atom move = 1 1.88759e-11 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1603 | 3.1603 | 3.1603 | 0.0 | 72.33 Neigh | 0.54315 | 0.54315 | 0.54315 | 0.0 | 12.43 Comm | 0.16385 | 0.16385 | 0.16385 | 0.0 | 3.75 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.01 Modify | 0.0017507 | 0.0017507 | 0.0017507 | 0.0 | 0.04 Other | | 0.4998 | | | 11.44 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: 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 = 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 : 1735096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735096 -1322.6581 -1322.6581 -3860.9658 -2321.0916 1521.1465 -10782.952 -1322.6581 0 1735100 -1322.7026 -1322.7026 -1060.1175 6703.3872 623.90429 -10507.644 -1322.7026 0 1735200 -1322.7358 -1322.7358 159.10599 72.040148 175.21691 230.06093 -1322.7358 0 1735300 -1322.7364 -1322.7364 6.7490965 17.68251 12.954462 -10.389683 -1322.7364 0 1735400 -1322.7365 -1322.7365 -0.38106698 -2.4022086 -1.629283 2.8882906 -1322.7365 0 1735500 -1322.7365 -1322.7365 -1.2421861 -2.2614733 -2.4200681 0.95498322 -1322.7365 0 1735600 -1322.7365 -1322.7365 0.018010046 1.2512683 -2.9341021 1.736864 -1322.7365 0 1735700 -1322.7365 -1322.7365 -0.038925546 0.20856285 -0.051543261 -0.27379623 -1322.7365 0 1735765 -1322.7365 -1322.7365 -0.36285563 -0.61243929 -0.30949032 -0.16663728 -1322.7365 0 Loop time of 2.3811 on 1 procs for 669 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.65805458 -1322.73647818 -1322.73647818 Force two-norm initial, final = 11.7716 0.000777396 Force max component initial, final = 10.9187 0.000619875 Final line search alpha, max atom move = 1 0.000619875 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4635 | 1.4635 | 1.4635 | 0.0 | 61.46 Neigh | 0.57196 | 0.57196 | 0.57196 | 0.0 | 24.02 Comm | 0.12949 | 0.12949 | 0.12949 | 0.0 | 5.44 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.04 Other | | 0.2152 | | | 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: 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 = 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 : 1735765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735765 -1323.2685 -1323.2685 -2702.939 -3035.5442 2225.9613 -7299.2342 -1323.2685 0 1735800 -1323.3004 -1323.3004 287.15664 612.77661 -0.5927888 249.2861 -1323.3004 0 1735900 -1323.3031 -1323.3031 -42.172902 -58.850569 -69.245235 1.577097 -1323.3031 0 1736000 -1323.3031 -1323.3031 3.3469035 3.6515262 3.053268 3.3359163 -1323.3031 0 1736100 -1323.3031 -1323.3031 0.62321228 0.24881922 0.21547535 1.4053423 -1323.3031 0 1736200 -1323.3031 -1323.3031 -0.76561489 -0.85734042 -0.7177633 -0.72174095 -1323.3031 0 1736287 -1323.3031 -1323.3031 0.028328723 -0.24557394 0.096018801 0.23454131 -1323.3031 0 Loop time of 1.71497 on 1 procs for 522 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.26852947 -1323.30310243 -1323.30310243 Force two-norm initial, final = 8.61862 0.000434231 Force max component initial, final = 7.38789 0.000248515 Final line search alpha, max atom move = 1 0.000248515 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1134 | 1.1134 | 1.1134 | 0.0 | 64.92 Neigh | 0.36748 | 0.36748 | 0.36748 | 0.0 | 21.43 Comm | 0.063599 | 0.063599 | 0.063599 | 0.0 | 3.71 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.04 Other | | 0.1697 | | | 9.89 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 = 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 : 1736287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736287 -1323.5068 -1323.5068 -1097.0669 -3389.6175 2846.7394 -2748.3225 -1323.5068 0 1736300 -1323.5112 -1323.5112 -258.29453 -96.657308 -165.19734 -513.02892 -1323.5112 0 1736400 -1323.5121 -1323.5121 16.526548 75.150996 -93.278762 67.70741 -1323.5121 0 1736500 -1323.5121 -1323.5121 -8.3038298 -7.3617366 -1.5757652 -15.973988 -1323.5121 0 1736600 -1323.5121 -1323.5121 -0.11176437 -0.028235305 0.31490391 -0.62196173 -1323.5121 0 1736700 -1323.5121 -1323.5121 0.0017413623 -0.02697618 -0.0045031309 0.036703398 -1323.5121 0 1736761 -1323.5121 -1323.5121 -0.00052257413 -0.00040809834 -0.00053314258 -0.00062648147 -1323.5121 0 Loop time of 1.41182 on 1 procs for 474 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.50679264 -1323.51208451 -1323.51208451 Force two-norm initial, final = 5.34081 1.16604e-06 Force max component initial, final = 3.42982 6.33925e-07 Final line search alpha, max atom move = 1 6.33925e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9502 | 0.9502 | 0.9502 | 0.0 | 67.30 Neigh | 0.25253 | 0.25253 | 0.25253 | 0.0 | 17.89 Comm | 0.073892 | 0.073892 | 0.073892 | 0.0 | 5.23 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.04 Other | | 0.1345 | | | 9.52 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 = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736761 -1323.3881 -1323.3881 575.90903 -3322.4226 3382.2553 1667.8944 -1323.3881 0 1736800 -1323.3906 -1323.3906 -80.361562 -83.227592 -51.382408 -106.47469 -1323.3906 0 1736900 -1323.3907 -1323.3907 7.4986752 5.1393118 11.768216 5.5884981 -1323.3907 0 1737000 -1323.3907 -1323.3907 -1.0236255 -3.2321196 -0.74760155 0.90884469 -1323.3907 0 1737100 -1323.3907 -1323.3907 2.1529147 1.8635766 3.0490811 1.5460864 -1323.3907 0 1737200 -1323.3907 -1323.3907 -0.012411792 -0.015194017 -0.011906051 -0.010135308 -1323.3907 0 1737300 -1323.3907 -1323.3907 4.7261587e-05 -0.00026215577 0.00014336545 0.00026057508 -1323.3907 0 1737400 -1323.3907 -1323.3907 -6.7684587e-06 3.6123685e-06 -1.6117507e-05 -7.8002376e-06 -1323.3907 0 1737500 -1323.3907 -1323.3907 -1.2699433e-08 -4.6674073e-08 -2.6285771e-08 3.4861546e-08 -1323.3907 0 1737550 -1323.3907 -1323.3907 -4.7207418e-08 3.5240455e-08 -2.6293375e-08 -1.5056933e-07 -1323.3907 0 Loop time of 1.58442 on 1 procs for 789 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.3881337 -1323.39068231 -1323.39068231 Force two-norm initial, final = 5.11324 1.6244e-10 Force max component initial, final = 3.422 1.52335e-10 Final line search alpha, max atom move = 1 1.52335e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2385 | 1.2385 | 1.2385 | 0.0 | 78.16 Neigh | 0.1256 | 0.1256 | 0.1256 | 0.0 | 7.93 Comm | 0.059633 | 0.059633 | 0.059633 | 0.0 | 3.76 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.06 Other | | 0.1596 | | | 10.07 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: 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 = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737550 -1323.6639 -1323.6639 -1358.0519 -245.45297 -225.28592 -3603.4168 -1323.6639 0 1737600 -1323.6718 -1323.6718 -8.9162607 -86.521328 58.885272 0.88727388 -1323.6718 0 1737700 -1323.6722 -1323.6722 22.761487 24.940189 3.2957915 40.04848 -1323.6722 0 1737800 -1323.6722 -1323.6722 -2.4014661 4.354739 -3.6801286 -7.8790088 -1323.6722 0 1737900 -1323.6722 -1323.6722 0.31812235 4.1928169 -2.2855384 -0.95291145 -1323.6722 0 1738000 -1323.6722 -1323.6722 -1.2713439 -1.2577355 -1.0777562 -1.47854 -1323.6722 0 1738100 -1323.6722 -1323.6722 0.23090498 0.29423493 0.18427576 0.21420425 -1323.6722 0 1738162 -1323.6722 -1323.6722 -0.054459779 0.028666995 -0.0092921162 -0.18275422 -1323.6722 0 Loop time of 1.37731 on 1 procs for 612 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.6638962 -1323.67224788 -1323.67224788 Force two-norm initial, final = 3.83915 0.000221105 Force max component initial, final = 3.64597 0.00018492 Final line search alpha, max atom move = 1 0.00018492 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97646 | 0.97646 | 0.97646 | 0.0 | 70.90 Neigh | 0.22122 | 0.22122 | 0.22122 | 0.0 | 16.06 Comm | 0.059607 | 0.059607 | 0.059607 | 0.0 | 4.33 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.06 Other | | 0.1191 | | | 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 = 147 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 : 1738162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738162 -1323.3565 -1323.3565 1561.4725 -3226.8456 3784.8817 4126.3814 -1323.3565 0 1738200 -1323.3669 -1323.3669 -45.494511 -62.542764 -60.85811 -13.08266 -1323.3669 0 1738300 -1323.3674 -1323.3674 19.42344 9.5101112 15.666767 33.093443 -1323.3674 0 1738400 -1323.3675 -1323.3675 -1.6084588 -2.9018577 -0.57005818 -1.3534606 -1323.3675 0 1738500 -1323.3675 -1323.3675 0.25033337 -1.0548725 1.5482985 0.25757404 -1323.3675 0 1738600 -1323.3675 -1323.3675 0.027533246 -0.44753285 0.44155859 0.088574 -1323.3675 0 1738700 -1323.3675 -1323.3675 -0.010355847 0.044378171 -0.01638939 -0.059056322 -1323.3675 0 1738800 -1323.3675 -1323.3675 0.0016571565 0.0041932956 0.0023809378 -0.0016027638 -1323.3675 0 1738890 -1323.3675 -1323.3675 3.214834e-06 -2.0701432e-05 -1.9985411e-05 5.0331345e-05 -1323.3675 0 Loop time of 2.13998 on 1 procs for 728 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 = -1323.35651439 -1323.36746048 -1323.36746048 Force two-norm initial, final = 6.67156 1.09766e-07 Force max component initial, final = 4.17455 5.09166e-08 Final line search alpha, max atom move = 1 5.09166e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4098 | 1.4098 | 1.4098 | 0.0 | 65.88 Neigh | 0.41424 | 0.41424 | 0.41424 | 0.0 | 19.36 Comm | 0.10547 | 0.10547 | 0.10547 | 0.0 | 4.93 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.04 Other | | 0.2094 | | | 9.78 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: 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 = 162 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738890 -1322.9115 -1322.9115 2359.0344 -2676.5377 3643.7092 6109.9318 -1322.9115 0 1738900 -1322.9268 -1322.9268 -1883.0103 -2927.5137 -929.84848 -1791.6688 -1322.9268 0 1739000 -1322.933 -1322.933 -63.920987 -22.827452 -160.16943 -8.7660736 -1322.933 0 1739100 -1322.9331 -1322.9331 0.56377604 -1.9163511 9.4143947 -5.8067154 -1322.9331 0 1739200 -1322.9331 -1322.9331 -3.1043993 -3.4040679 7.1423807 -13.051511 -1322.9331 0 1739300 -1322.9331 -1322.9331 -0.41048336 -0.39758679 -0.61010124 -0.22376206 -1322.9331 0 1739400 -1322.9331 -1322.9331 0.0851685 -0.083029032 0.034892008 0.30364252 -1322.9331 0 1739500 -1322.9331 -1322.9331 0.29423926 0.45336602 0.12973337 0.29961839 -1322.9331 0 1739524 -1322.9331 -1322.9331 0.029498229 0.09051749 0.068653 -0.070675802 -1322.9331 0 Loop time of 1.40299 on 1 procs for 634 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.91147294 -1322.93311458 -1322.93311458 Force two-norm initial, final = 7.9274 0.000262086 Force max component initial, final = 6.18215 9.16267e-05 Final line search alpha, max atom move = 1 9.16267e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96319 | 0.96319 | 0.96319 | 0.0 | 68.65 Neigh | 0.26938 | 0.26938 | 0.26938 | 0.0 | 19.20 Comm | 0.063544 | 0.063544 | 0.063544 | 0.0 | 4.53 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.06 Other | | 0.1059 | | | 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: 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 = 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 : 1739524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739524 -1322.445 -1322.445 2456.9519 -2301.2809 3122.2919 6549.8448 -1322.445 0 1739600 -1322.4688 -1322.4688 3.5053952 22.958853 19.656467 -32.099135 -1322.4688 0 1739700 -1322.4695 -1322.4695 6.018985 -0.60830094 -10.132925 28.798181 -1322.4695 0 1739800 -1322.4695 -1322.4695 11.101859 8.7934856 17.528671 6.9834201 -1322.4695 0 1739900 -1322.4695 -1322.4695 4.6613591 2.9787641 6.6138734 4.3914397 -1322.4695 0 1740000 -1322.4695 -1322.4695 -1.5428415 -1.8767168 -0.98232127 -1.7694864 -1322.4695 0 1740100 -1322.4695 -1322.4695 0.034617762 0.083106644 0.0056113 0.01513534 -1322.4695 0 1740200 -1322.4695 -1322.4695 -1.5557942e-05 -0.00022412335 -4.573142e-06 0.00018202267 -1322.4695 0 1740300 -1322.4695 -1322.4695 -1.0466865e-07 2.4191407e-08 -8.3170964e-08 -2.550264e-07 -1322.4695 0 1740362 -1322.4695 -1322.4695 2.3846588e-08 1.3074978e-08 3.4594899e-08 2.3869886e-08 -1322.4695 0 Loop time of 1.87818 on 1 procs for 838 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.44503918 -1322.46954705 -1322.46954705 Force two-norm initial, final = 7.97483 6.88028e-11 Force max component initial, final = 6.62874 3.50164e-11 Final line search alpha, max atom move = 1 3.50164e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3807 | 1.3807 | 1.3807 | 0.0 | 73.51 Neigh | 0.23336 | 0.23336 | 0.23336 | 0.0 | 12.42 Comm | 0.071586 | 0.071586 | 0.071586 | 0.0 | 3.81 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.07 Other | | 0.191 | | | 10.17 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: 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 = 193 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 : 1740362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740362 -1322.0236 -1322.0236 2281.5893 -1766.5233 2600.8174 6010.4736 -1322.0236 0 1740400 -1322.0431 -1322.0431 -991.41323 -1287.417 -888.70738 -798.11529 -1322.0431 0 1740500 -1322.0439 -1322.0439 137.53674 72.607357 309.04672 30.956143 -1322.0439 0 1740600 -1322.0441 -1322.0441 12.108532 -3.6137688 17.272418 22.666948 -1322.0441 0 1740700 -1322.0441 -1322.0441 -0.02855658 0.69113736 -0.29264449 -0.4841626 -1322.0441 0 1740800 -1322.0441 -1322.0441 -0.02660252 -0.043425026 -0.059911215 0.02352868 -1322.0441 0 1740900 -1322.0441 -1322.0441 -0.0045542922 -0.0044902605 -0.0035641328 -0.0056084835 -1322.0441 0 1741000 -1322.0441 -1322.0441 -0.00044169817 -0.00026185105 -0.00061541114 -0.00044783232 -1322.0441 0 1741100 -1322.0441 -1322.0441 1.1390865e-05 5.402955e-06 4.9901491e-06 2.3779489e-05 -1322.0441 0 1741142 -1322.0441 -1322.0441 1.4869189e-08 1.2659298e-09 7.0798832e-08 -2.7457195e-08 -1322.0441 0 Loop time of 1.97533 on 1 procs for 780 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 = -1322.02356925 -1322.04408499 -1322.04408499 Force two-norm initial, final = 7.12233 9.54256e-11 Force max component initial, final = 6.08431 7.16798e-11 Final line search alpha, max atom move = 1 7.16798e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3699 | 1.3699 | 1.3699 | 0.0 | 69.35 Neigh | 0.28805 | 0.28805 | 0.28805 | 0.0 | 14.58 Comm | 0.12098 | 0.12098 | 0.12098 | 0.0 | 6.12 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.06 Other | | 0.1951 | | | 9.88 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: 59845 ave 59845 max 59845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59845 Ave neighs/atom = 515.905 Neighbor list builds = 170 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741142 -1321.683 -1321.683 1819.5878 -1330.032 1923.0217 4865.7738 -1321.683 0 1741200 -1321.6961 -1321.6961 -221.98084 23.082894 -607.7928 -81.23261 -1321.6961 0 1741300 -1321.6966 -1321.6966 -14.504108 -25.724859 -1.4694154 -16.31805 -1321.6966 0 1741400 -1321.6966 -1321.6966 1.5187351 8.702632 -11.468712 7.3222858 -1321.6966 0 1741500 -1321.6966 -1321.6966 -0.66566243 -3.3324968 2.9985128 -1.6630033 -1321.6966 0 1741600 -1321.6966 -1321.6966 -0.46409795 -0.2044693 -0.4327893 -0.75503523 -1321.6966 0 1741700 -1321.6966 -1321.6966 0.0021239277 0.010370944 0.040758463 -0.044757623 -1321.6966 0 1741800 -1321.6966 -1321.6966 4.5538074e-05 6.3309042e-05 2.9074729e-05 4.423045e-05 -1321.6966 0 1741900 -1321.6966 -1321.6966 -9.6335986e-06 -1.5231268e-05 -2.4514742e-05 1.0845214e-05 -1321.6966 0 1741986 -1321.6966 -1321.6966 1.8976427e-08 2.5203691e-08 -2.2802834e-08 5.4528424e-08 -1321.6966 0 Loop time of 1.99913 on 1 procs for 844 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 = -1321.68299383 -1321.69657723 -1321.69657723 Force two-norm initial, final = 5.67722 1.24183e-10 Force max component initial, final = 4.92664 5.52088e-11 Final line search alpha, max atom move = 1 5.52088e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.455 | 1.455 | 1.455 | 0.0 | 72.78 Neigh | 0.21889 | 0.21889 | 0.21889 | 0.0 | 10.95 Comm | 0.11209 | 0.11209 | 0.11209 | 0.0 | 5.61 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.06 Other | | 0.2118 | | | 10.60 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: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 1741986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741986 -1321.443 -1321.443 1309.0704 -885.34145 1342.5784 3469.9742 -1321.443 0 1742000 -1321.4485 -1321.4485 -77.639174 12.314227 -20.00809 -225.22366 -1321.4485 0 1742100 -1321.4498 -1321.4498 3.5269193 43.285458 -32.010908 -0.6937927 -1321.4498 0 1742200 -1321.4499 -1321.4499 -2.5269433 -8.1574589 1.5215581 -0.94492904 -1321.4499 0 1742300 -1321.4499 -1321.4499 -0.47892511 -2.1507995 2.1212308 -1.4072067 -1321.4499 0 1742400 -1321.4499 -1321.4499 0.00066099703 0.019419164 -0.01042553 -0.0070106432 -1321.4499 0 1742500 -1321.4499 -1321.4499 0.0092265691 -0.0086734257 0.01797559 0.018377543 -1321.4499 0 1742600 -1321.4499 -1321.4499 -0.0065413679 -0.018732719 0.0023953627 -0.0032867475 -1321.4499 0 1742700 -1321.4499 -1321.4499 -0.00016562323 0.0020823824 0.010787953 -0.013367205 -1321.4499 0 1742800 -1321.4499 -1321.4499 1.6477396e-05 1.7209548e-05 9.2745645e-06 2.2948076e-05 -1321.4499 0 1742841 -1321.4499 -1321.4499 -4.4734943e-08 -1.8382435e-07 1.5565935e-08 3.405358e-08 -1321.4499 0 Loop time of 2.02115 on 1 procs for 855 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.44297779 -1321.44987831 -1321.44987831 Force two-norm initial, final = 4.02168 3.7269e-10 Force max component initial, final = 3.51402 1.86191e-10 Final line search alpha, max atom move = 1 1.86191e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5096 | 1.5096 | 1.5096 | 0.0 | 74.69 Neigh | 0.22908 | 0.22908 | 0.22908 | 0.0 | 11.33 Comm | 0.069641 | 0.069641 | 0.069641 | 0.0 | 3.45 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.06 Other | | 0.2113 | | | 10.46 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: 59821 ave 59821 max 59821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59821 Ave neighs/atom = 515.698 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 : 1742841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742841 -1321.3145 -1321.3145 717.9425 -450.28771 706.30711 1897.8081 -1321.3145 0 1742900 -1321.3165 -1321.3165 26.103297 -17.043693 -15.261713 110.6153 -1321.3165 0 1743000 -1321.3166 -1321.3166 -0.55604118 -0.16957624 -0.94034006 -0.55820724 -1321.3166 0 1743100 -1321.3166 -1321.3166 -9.3461445 -3.7213292 -14.549388 -9.7677166 -1321.3166 0 1743200 -1321.3166 -1321.3166 1.3046677 0.81471128 0.90477735 2.1945144 -1321.3166 0 1743300 -1321.3166 -1321.3166 -0.23392251 -0.28555336 -0.22646802 -0.18974614 -1321.3166 0 1743400 -1321.3166 -1321.3166 0.096324513 0.0093546055 0.18510124 0.094517693 -1321.3166 0 1743500 -1321.3166 -1321.3166 -0.067627093 -0.043587988 -0.050747346 -0.10854594 -1321.3166 0 1743600 -1321.3166 -1321.3166 -0.020445994 -0.014054805 -0.03394963 -0.013333547 -1321.3166 0 1743700 -1321.3166 -1321.3166 6.711729e-06 1.4919931e-05 -8.3253589e-05 8.8468846e-05 -1321.3166 0 1743800 -1321.3166 -1321.3166 -2.8901544e-06 6.2600978e-06 3.7634138e-05 -5.2564699e-05 -1321.3166 0 1743851 -1321.3166 -1321.3166 5.6681515e-07 4.8860423e-06 -2.0145648e-06 -1.1710321e-06 -1321.3166 0 Loop time of 2.27659 on 1 procs for 1010 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 = -1321.31448528 -1321.31655093 -1321.31655093 Force two-norm initial, final = 2.1817 5.83383e-09 Force max component initial, final = 1.92216 4.9492e-09 Final line search alpha, max atom move = 1 4.9492e-09 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7162 | 1.7162 | 1.7162 | 0.0 | 75.38 Neigh | 0.18756 | 0.18756 | 0.18756 | 0.0 | 8.24 Comm | 0.10926 | 0.10926 | 0.10926 | 0.0 | 4.80 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.06 Other | | 0.2619 | | | 11.50 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: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 126 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743851 -1321.3001 -1321.3001 70.698263 -99.259843 79.43212 231.92251 -1321.3001 0 1743900 -1321.3002 -1321.3002 -3.3441714 -2.6484499 -5.1616108 -2.2224534 -1321.3002 0 1744000 -1321.3002 -1321.3002 0.34651949 1.4286361 -0.80981525 0.42073756 -1321.3002 0 1744100 -1321.3002 -1321.3002 0.42242747 1.4061784 0.43977603 -0.578672 -1321.3002 0 1744200 -1321.3002 -1321.3002 0.22050649 -0.17146511 0.7283346 0.10464999 -1321.3002 0 1744300 -1321.3002 -1321.3002 0.0055780909 0.01749367 -0.015450432 0.014691034 -1321.3002 0 1744354 -1321.3002 -1321.3002 0.041606157 -0.010028915 0.099534957 0.035312429 -1321.3002 0 Loop time of 0.971206 on 1 procs for 503 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 = -1321.30013737 -1321.30017293 -1321.30017293 Force two-norm initial, final = 0.279165 0.000116822 Force max component initial, final = 0.234915 0.00010082 Final line search alpha, max atom move = 1 0.00010082 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78377 | 0.78377 | 0.78377 | 0.0 | 80.70 Neigh | 0.050757 | 0.050757 | 0.050757 | 0.0 | 5.23 Comm | 0.034341 | 0.034341 | 0.034341 | 0.0 | 3.54 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.08 Other | | 0.1014 | | | 10.45 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: 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 = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744354 -1321.4003 -1321.4003 -534.44569 292.84979 -500.7805 -1395.4063 -1321.4003 0 1744400 -1321.4014 -1321.4014 -162.20133 -141.58266 -116.97168 -228.04965 -1321.4014 0 1744500 -1321.4014 -1321.4014 -16.952011 19.74642 -15.033651 -55.568801 -1321.4014 0 1744600 -1321.4014 -1321.4014 0.14659736 1.6157948 -1.0009972 -0.17500545 -1321.4014 0 1744700 -1321.4014 -1321.4014 0.089050185 0.22895736 0.49121401 -0.45302081 -1321.4014 0 1744800 -1321.4014 -1321.4014 -0.0033636533 0.076976955 -0.044544786 -0.042523129 -1321.4014 0 1744873 -1321.4014 -1321.4014 2.1125134e-05 -5.7246902e-05 -6.9859812e-06 0.00012760829 -1321.4014 0 Loop time of 1.80875 on 1 procs for 519 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.40031511 -1321.4014213 -1321.4014213 Force two-norm initial, final = 1.587 1.48619e-07 Force max component initial, final = 1.41342 1.29257e-07 Final line search alpha, max atom move = 1 1.29257e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2197 | 1.2197 | 1.2197 | 0.0 | 67.43 Neigh | 0.35961 | 0.35961 | 0.35961 | 0.0 | 19.88 Comm | 0.086478 | 0.086478 | 0.086478 | 0.0 | 4.78 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.04 Other | | 0.1422 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 1744873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744873 -1321.6123 -1321.6123 -1043.6052 773.78604 -1049.2526 -2855.349 -1321.6123 0 1744900 -1321.6167 -1321.6167 -131.90703 -232.84779 -32.123235 -130.75006 -1321.6167 0 1745000 -1321.6173 -1321.6173 13.075618 -16.668741 9.5539986 46.341597 -1321.6173 0 1745100 -1321.6173 -1321.6173 -3.6208455 -2.3884039 -3.0950427 -5.3790899 -1321.6173 0 1745200 -1321.6173 -1321.6173 0.15751016 0.08562577 0.2080444 0.17886031 -1321.6173 0 1745300 -1321.6173 -1321.6173 1.0200436 -0.28028694 1.2304067 2.1100112 -1321.6173 0 1745400 -1321.6173 -1321.6173 0.0082504038 0.0071757274 0.0039918875 0.013583597 -1321.6173 0 1745418 -1321.6173 -1321.6173 0.0033644142 -0.0049913374 0.0093261733 0.0057584066 -1321.6173 0 Loop time of 2.09882 on 1 procs for 545 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 = -1321.61234523 -1321.61728534 -1321.61728534 Force two-norm initial, final = 3.30051 1.55514e-05 Force max component initial, final = 2.89206 9.44519e-06 Final line search alpha, max atom move = 1 9.44519e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4344 | 1.4344 | 1.4344 | 0.0 | 68.34 Neigh | 0.35379 | 0.35379 | 0.35379 | 0.0 | 16.86 Comm | 0.072042 | 0.072042 | 0.072042 | 0.0 | 3.43 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.013012 | 0.013012 | 0.013012 | 0.0 | 0.62 Other | | 0.2254 | | | 10.74 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 1745418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745418 -1321.9283 -1321.9283 -1575.9736 1121.2941 -1621.8968 -4227.3181 -1321.9283 0 1745500 -1321.9391 -1321.9391 -202.4312 -18.903587 -409.90356 -178.48645 -1321.9391 0 1745600 -1321.9392 -1321.9392 -0.53575815 8.928606 14.039326 -24.575206 -1321.9392 0 1745700 -1321.9392 -1321.9392 -2.5215316 -4.3849486 1.2485792 -4.4282254 -1321.9392 0 1745800 -1321.9392 -1321.9392 -0.8879959 0.13115453 -1.6035499 -1.1915923 -1321.9392 0 1745900 -1321.9392 -1321.9392 -0.4191243 -0.40126101 -0.47443041 -0.38168147 -1321.9392 0 1746000 -1321.9392 -1321.9392 -0.050077962 -0.027098485 -0.10240036 -0.020735046 -1321.9392 0 1746100 -1321.9392 -1321.9392 -0.019248777 -0.065771469 0.046524429 -0.038499289 -1321.9392 0 1746200 -1321.9392 -1321.9392 -9.2557872e-05 -0.00088068839 0.00060550838 -2.4936027e-06 -1321.9392 0 1746235 -1321.9392 -1321.9392 0.00011459288 0.00023578783 6.65132e-05 4.1477607e-05 -1321.9392 0 Loop time of 2.91631 on 1 procs for 817 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.92826336 -1321.93920508 -1321.93920508 Force two-norm initial, final = 4.90204 2.56461e-07 Force max component initial, final = 4.28118 2.38737e-07 Final line search alpha, max atom move = 1 2.38737e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2411 | 2.2411 | 2.2411 | 0.0 | 76.85 Neigh | 0.3009 | 0.3009 | 0.3009 | 0.0 | 10.32 Comm | 0.12409 | 0.12409 | 0.12409 | 0.0 | 4.26 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.04 Other | | 0.249 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 1746235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746235 -1322.3306 -1322.3306 -1960.8689 1517.2727 -2146.8513 -5253.0282 -1322.3306 0 1746300 -1322.3475 -1322.3475 40.329753 110.75647 138.03167 -127.79888 -1322.3475 0 1746400 -1322.348 -1322.348 -22.66799 0.72197137 -22.061196 -46.664746 -1322.348 0 1746500 -1322.348 -1322.348 5.0509649 5.2882063 20.647833 -10.783144 -1322.348 0 1746600 -1322.348 -1322.348 1.647356 2.3202621 0.74572215 1.8760836 -1322.348 0 1746700 -1322.348 -1322.348 -1.5970071 -0.01257898 -2.7169503 -2.061492 -1322.348 0 1746800 -1322.348 -1322.348 -0.2027106 -0.0089646188 -0.46460561 -0.13456158 -1322.348 0 1746900 -1322.348 -1322.348 0.22595299 0.33303322 0.42694378 -0.082118045 -1322.348 0 1747000 -1322.348 -1322.348 -0.059586733 0.025157715 0.033197281 -0.2371152 -1322.348 0 1747100 -1322.348 -1322.348 -4.5623102e-05 -8.5393387e-05 -1.6551927e-05 -3.4923993e-05 -1322.348 0 1747128 -1322.348 -1322.348 -2.1287456e-05 -7.17463e-05 -4.5608727e-05 5.349266e-05 -1322.348 0 Loop time of 3.04709 on 1 procs for 893 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.3305737 -1322.3480152 -1322.3480152 Force two-norm initial, final = 6.17186 3.40093e-07 Force max component initial, final = 5.31907 7.42908e-08 Final line search alpha, max atom move = 1 7.42908e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3495 | 2.3495 | 2.3495 | 0.0 | 77.11 Neigh | 0.34487 | 0.34487 | 0.34487 | 0.0 | 11.32 Comm | 0.086511 | 0.086511 | 0.086511 | 0.0 | 2.84 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.04 Other | | 0.2649 | | | 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 199 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747128 -1322.7871 -1322.7871 -2227.2821 1934.0187 -2662.2165 -5953.6485 -1322.7871 0 1747200 -1322.809 -1322.809 -18.716191 -2.7331143 1.0968816 -54.512341 -1322.809 0 1747300 -1322.8094 -1322.8094 -45.957464 -148.86377 75.401651 -64.41027 -1322.8094 0 1747400 -1322.8095 -1322.8095 -2.8827526 -6.5954605 -1.5277035 -0.52509379 -1322.8095 0 1747500 -1322.8095 -1322.8095 2.1365968 1.3829461 1.4585206 3.5683238 -1322.8095 0 1747600 -1322.8095 -1322.8095 -0.61308304 -0.808248 0.10169299 -1.1326941 -1322.8095 0 1747700 -1322.8095 -1322.8095 0.086138179 0.59411454 -0.33889429 0.0031942859 -1322.8095 0 1747800 -1322.8095 -1322.8095 -0.39728773 -0.11242626 -0.043895181 -1.0355418 -1322.8095 0 1747900 -1322.8095 -1322.8095 -0.00012800623 -0.0011181234 -0.00048989835 0.001224003 -1322.8095 0 1747951 -1322.8095 -1322.8095 -0.0014676141 -0.0029732705 -0.0017443838 0.000314812 -1322.8095 0 Loop time of 2.45374 on 1 procs for 823 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.78714618 -1322.80945578 -1322.80945578 Force two-norm initial, final = 7.13055 3.51046e-06 Force max component initial, final = 6.02724 3.0089e-06 Final line search alpha, max atom move = 1 3.0089e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8623 | 1.8623 | 1.8623 | 0.0 | 75.90 Neigh | 0.34902 | 0.34902 | 0.34902 | 0.0 | 14.22 Comm | 0.05636 | 0.05636 | 0.05636 | 0.0 | 2.30 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.04 Other | | 0.1849 | | | 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: 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 = 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 : 1747951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747951 -1323.2438 -1323.2438 -2192.6724 2380.8131 -3120.5143 -5838.3159 -1323.2438 0 1748000 -1323.2644 -1323.2644 -598.95759 -750.83768 -854.50704 -191.52805 -1323.2644 0 1748100 -1323.2656 -1323.2656 -41.584854 -137.06652 -10.773702 23.085657 -1323.2656 0 1748200 -1323.2656 -1323.2656 -0.99431773 -1.8476567 -1.2905547 0.15525817 -1323.2656 0 1748300 -1323.2656 -1323.2656 -3.1654345e-05 -0.62776724 5.0639929 -4.4363206 -1323.2656 0 1748400 -1323.2656 -1323.2656 -1.0354606 -0.50848337 -0.79503576 -1.8028627 -1323.2656 0 1748500 -1323.2656 -1323.2656 -0.20739886 -0.09143842 -0.49143314 -0.039325022 -1323.2656 0 1748600 -1323.2656 -1323.2656 0.23628079 0.19547279 0.34147534 0.17189423 -1323.2656 0 1748700 -1323.2656 -1323.2656 -0.05590943 -0.21597375 0.17145306 -0.12320761 -1323.2656 0 1748800 -1323.2656 -1323.2656 -0.054827107 -0.18876036 0.11660676 -0.092327718 -1323.2656 0 1748900 -1323.2656 -1323.2656 0.059517372 0.090420098 0.024479609 0.06365241 -1323.2656 0 1749000 -1323.2656 -1323.2656 0.022152527 -0.055647229 0.015984905 0.1061199 -1323.2656 0 1749100 -1323.2656 -1323.2656 0.00053506704 0.0076069774 -0.00076931623 -0.0052324601 -1323.2656 0 1749200 -1323.2656 -1323.2656 9.8929899e-06 2.2406018e-05 -9.2459551e-06 1.6518907e-05 -1323.2656 0 1749300 -1323.2656 -1323.2656 -5.713833e-08 -9.3730056e-08 -6.5567771e-08 -1.2117162e-08 -1323.2656 0 1749364 -1323.2656 -1323.2656 -9.1962655e-07 -8.0038545e-07 -6.632915e-07 -1.2952027e-06 -1323.2656 0 Loop time of 3.84398 on 1 procs for 1413 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 = -1323.24376489 -1323.26563839 -1323.26563839 Force two-norm initial, final = 7.35054 1.6839e-09 Force max component initial, final = 5.9091 1.31098e-09 Final line search alpha, max atom move = 1 1.31098e-09 Iterations, force evaluations = 1413 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9189 | 2.9189 | 2.9189 | 0.0 | 75.93 Neigh | 0.37638 | 0.37638 | 0.37638 | 0.0 | 9.79 Comm | 0.15226 | 0.15226 | 0.15226 | 0.0 | 3.96 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.01 Modify | 0.0017021 | 0.0017021 | 0.0017021 | 0.0 | 0.04 Other | | 0.3944 | | | 10.26 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: 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 = 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 : 1749364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749364 -1323.6114 -1323.6114 -1696.7614 2892.0447 -3445.6282 -4536.7007 -1323.6114 0 1749400 -1323.6245 -1323.6245 -1062.3656 -576.2544 -1123.8633 -1486.979 -1323.6245 0 1749500 -1323.6254 -1323.6254 -22.036803 -35.055912 -24.488978 -6.565519 -1323.6254 0 1749600 -1323.6254 -1323.6254 0.88833817 10.87441 -19.408261 11.198865 -1323.6254 0 1749700 -1323.6254 -1323.6254 -1.6072957 -5.6576914 1.6367447 -0.80094026 -1323.6254 0 1749800 -1323.6254 -1323.6254 0.29465667 0.50967231 0.37415762 0.00014008881 -1323.6254 0 1749900 -1323.6254 -1323.6254 0.0017523667 -0.00067597602 -0.0074116694 0.013344746 -1323.6254 0 1750000 -1323.6254 -1323.6254 0.005031336 0.0042379101 0.014380674 -0.0035245762 -1323.6254 0 1750039 -1323.6254 -1323.6254 0.0010639272 0.0017395117 0.0017675329 -0.00031526304 -1323.6254 0 Loop time of 1.50039 on 1 procs for 675 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.61140232 -1323.62540563 -1323.62540563 Force two-norm initial, final = 6.62604 3.06609e-06 Force max component initial, final = 4.59067 1.7886e-06 Final line search alpha, max atom move = 1 1.7886e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 76.40 Neigh | 0.1762 | 0.1762 | 0.1762 | 0.0 | 11.74 Comm | 0.057913 | 0.057913 | 0.057913 | 0.0 | 3.86 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.05 Other | | 0.1189 | | | 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: 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 = 172 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 : 1750039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750039 -1323.7695 -1323.7695 -692.64884 3366.6154 -3549.2936 -1895.2684 -1323.7695 0 1750100 -1323.7726 -1323.7726 -10.777769 22.652801 -27.286082 -27.700025 -1323.7726 0 1750200 -1323.7727 -1323.7727 1.0244964 9.242537 -11.231124 5.062076 -1323.7727 0 1750300 -1323.7727 -1323.7727 -3.9787861 -8.7399898 2.5737217 -5.7700901 -1323.7727 0 1750400 -1323.7727 -1323.7727 -0.14568012 -0.037840529 -0.16378843 -0.23541139 -1323.7727 0 1750500 -1323.7727 -1323.7727 0.084796275 0.10454843 0.24407006 -0.094229668 -1323.7727 0 1750537 -1323.7727 -1323.7727 -0.16428343 -0.05619693 -0.24757139 -0.18908196 -1323.7727 0 Loop time of 1.7556 on 1 procs for 498 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 = -1323.76951035 -1323.77271114 -1323.77271114 Force two-norm initial, final = 5.34279 0.000355954 Force max component initial, final = 3.59091 0.000250519 Final line search alpha, max atom move = 1 0.000250519 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3184 | 1.3184 | 1.3184 | 0.0 | 75.09 Neigh | 0.21969 | 0.21969 | 0.21969 | 0.0 | 12.51 Comm | 0.074261 | 0.074261 | 0.074261 | 0.0 | 4.23 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.04 Other | | 0.1425 | | | 8.12 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 = 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 : 1750537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750537 -1323.5956 -1323.5956 861.98133 3659.6848 -3356.0113 2282.2704 -1323.5956 0 1750600 -1323.5996 -1323.5996 82.748549 204.7568 -22.142121 65.630973 -1323.5996 0 1750700 -1323.5997 -1323.5997 -14.482337 -16.368631 -19.240153 -7.8382264 -1323.5997 0 1750800 -1323.5997 -1323.5997 -0.15190893 0.17727712 -0.39639187 -0.23661206 -1323.5997 0 1750900 -1323.5997 -1323.5997 0.024301034 0.044800323 0.0090226402 0.019080138 -1323.5997 0 1751000 -1323.5997 -1323.5997 -0.01405004 -0.013031946 -0.018425874 -0.010692298 -1323.5997 0 1751100 -1323.5997 -1323.5997 0.0025202108 -0.0022599376 0.0080843137 0.0017362563 -1323.5997 0 1751200 -1323.5997 -1323.5997 -4.4566011e-08 7.5507109e-05 6.5250204e-05 -0.00014089101 -1323.5997 0 1751300 -1323.5997 -1323.5997 -6.2284362e-07 8.9291849e-07 1.9536177e-06 -4.7150671e-06 -1323.5997 0 1751302 -1323.5997 -1323.5997 -9.4419519e-08 -1.8720469e-07 -6.8803541e-08 -2.725032e-08 -1323.5997 0 Loop time of 2.26308 on 1 procs for 765 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.59562522 -1323.59966214 -1323.59966214 Force two-norm initial, final = 5.57741 5.21172e-10 Force max component initial, final = 3.70235 1.89358e-10 Final line search alpha, max atom move = 1 1.89358e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8496 | 1.8496 | 1.8496 | 0.0 | 81.73 Neigh | 0.18682 | 0.18682 | 0.18682 | 0.0 | 8.26 Comm | 0.073827 | 0.073827 | 0.073827 | 0.0 | 3.26 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.04 Other | | 0.1518 | | | 6.71 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 = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751302 -1323.0299 -1323.0299 2762.231 3653.0588 -2841.9408 7475.575 -1323.0299 0 1751400 -1323.0625 -1323.0625 0.59581593 -9.4804447 -1.9960935 13.263986 -1323.0625 0 1751500 -1323.0627 -1323.0627 -3.8864132 -2.808052 -0.66458347 -8.1866041 -1323.0627 0 1751600 -1323.0627 -1323.0627 2.7718275 2.3699375 4.1389864 1.8065585 -1323.0627 0 1751700 -1323.0627 -1323.0627 0.32113482 1.5952506 0.2663799 -0.8982261 -1323.0627 0 1751800 -1323.0627 -1323.0627 0.30405637 -0.29650947 0.85149193 0.35718664 -1323.0627 0 1751900 -1323.0627 -1323.0627 0.59291748 0.95638797 0.19011702 0.63224745 -1323.0627 0 1752000 -1323.0627 -1323.0627 0.034828974 0.12440205 0.171457 -0.19137213 -1323.0627 0 1752100 -1323.0627 -1323.0627 -0.0011038139 0.0049683115 -0.01847046 0.010190707 -1323.0627 0 1752200 -1323.0627 -1323.0627 -0.00016816036 -0.00027501297 -0.00027916667 4.9698563e-05 -1323.0627 0 1752289 -1323.0627 -1323.0627 2.2764488e-07 9.3537957e-07 -2.7644512e-06 2.5120063e-06 -1323.0627 0 Loop time of 1.94339 on 1 procs for 987 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 = -1323.029902 -1323.06267554 -1323.06267554 Force two-norm initial, final = 9.2153 3.92718e-09 Force max component initial, final = 7.56333 2.79823e-09 Final line search alpha, max atom move = 1 2.79823e-09 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.541 | 1.541 | 1.541 | 0.0 | 79.30 Neigh | 0.14053 | 0.14053 | 0.14053 | 0.0 | 7.23 Comm | 0.084697 | 0.084697 | 0.084697 | 0.0 | 4.36 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.06 Other | | 0.1757 | | | 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: 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 = 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 : 1752289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752289 -1322.1287 -1322.1287 4566.9414 3230.9029 -2138.1559 12608.077 -1322.1287 0 1752300 -1322.1972 -1322.1972 -741.35364 -1132.7608 -789.37628 -301.92385 -1322.1972 0 1752400 -1322.2135 -1322.2135 -90.176563 43.984519 -6.082109 -308.4321 -1322.2135 0 1752500 -1322.2138 -1322.2138 -23.424379 -43.520105 -15.386278 -11.366752 -1322.2138 0 1752600 -1322.2138 -1322.2138 8.3271633 25.881737 0.45920419 -1.3594511 -1322.2138 0 1752700 -1322.2138 -1322.2138 -0.61166954 0.93915358 -1.2934104 -1.4807518 -1322.2138 0 1752799 -1322.2138 -1322.2138 -0.14101537 -0.18343657 -0.06903876 -0.17057079 -1322.2138 0 Loop time of 1.77827 on 1 procs for 510 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.12865986 -1322.21377482 -1322.21377482 Force two-norm initial, final = 13.933 0.000309806 Force max component initial, final = 12.7593 0.000185711 Final line search alpha, max atom move = 1 0.000185711 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2051 | 1.2051 | 1.2051 | 0.0 | 67.77 Neigh | 0.35424 | 0.35424 | 0.35424 | 0.0 | 19.92 Comm | 0.084259 | 0.084259 | 0.084259 | 0.0 | 4.74 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.04 Other | | 0.1339 | | | 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: 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 = 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 : 1752799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752799 -1321.0369 -1321.0369 5762.8344 2448.4536 -1452.8462 16292.896 -1321.0369 0 1752800 -1321.0442 -1321.0442 -3672.1897 -3782.3128 -4734.9294 -2499.327 -1321.0442 0 1752900 -1321.1709 -1321.1709 -51.033922 -19.118577 -55.200601 -78.782587 -1321.1709 0 1753000 -1321.1713 -1321.1713 -5.8784144 -9.5172224 -11.460501 3.34248 -1321.1713 0 1753100 -1321.1713 -1321.1713 8.2585857 -10.150237 13.106414 21.81958 -1321.1713 0 1753200 -1321.1713 -1321.1713 -0.45552156 1.4776956 -4.3922415 1.5479813 -1321.1713 0 1753300 -1321.1713 -1321.1713 0.078558122 -0.2937714 2.9271752 -2.3977294 -1321.1713 0 1753400 -1321.1713 -1321.1713 0.14370381 0.17612152 1.0336551 -0.77866518 -1321.1713 0 1753500 -1321.1713 -1321.1713 -0.20697213 -0.30782033 0.084597458 -0.39769351 -1321.1713 0 1753600 -1321.1713 -1321.1713 -8.9987979e-05 -0.00016106961 0.00023253618 -0.00034143051 -1321.1713 0 1753700 -1321.1713 -1321.1713 2.6873031e-06 1.9944935e-06 4.4232462e-06 1.6441697e-06 -1321.1713 0 1753784 -1321.1713 -1321.1713 7.4741234e-08 9.2906043e-08 1.2094998e-07 1.0367683e-08 -1321.1713 0 Loop time of 2.94602 on 1 procs for 985 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 = -1321.03691778 -1321.17134198 -1321.17134198 Force two-norm initial, final = 17.5056 1.82478e-10 Force max component initial, final = 16.4952 1.22525e-10 Final line search alpha, max atom move = 1 1.22525e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1365 | 2.1365 | 2.1365 | 0.0 | 72.52 Neigh | 0.48281 | 0.48281 | 0.48281 | 0.0 | 16.39 Comm | 0.1056 | 0.1056 | 0.1056 | 0.0 | 3.58 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.04 Other | | 0.2197 | | | 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: 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 = 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 : 1753784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753784 -1319.9004 -1319.9004 6268.5245 1605.9628 -890.73414 18090.345 -1319.9004 0 1753800 -1320.0375 -1320.0375 -508.35168 1650.0685 1199.5843 -4374.7078 -1320.0375 0 1753900 -1320.059 -1320.059 -37.62018 -199.41558 -62.421591 148.97663 -1320.059 0 1754000 -1320.0595 -1320.0595 0.45142227 3.4737736 -2.9876409 0.86813412 -1320.0595 0 1754100 -1320.0596 -1320.0596 0.75745518 1.041245 1.9686276 -0.73750705 -1320.0596 0 1754200 -1320.0596 -1320.0596 -0.034268552 0.02859677 -0.24422291 0.11282049 -1320.0596 0 1754300 -1320.0596 -1320.0596 -0.00040462547 8.0502267e-06 -0.0021563146 0.00093438799 -1320.0596 0 1754400 -1320.0596 -1320.0596 -2.969036e-05 -8.2073846e-06 -0.00014072701 5.9863315e-05 -1320.0596 0 1754423 -1320.0596 -1320.0596 5.7181044e-07 5.5029361e-07 6.3869556e-07 5.2644214e-07 -1320.0596 0 Loop time of 2.332 on 1 procs for 639 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.90035023 -1320.05956927 -1320.05956927 Force two-norm initial, final = 19.2505 1.44923e-09 Force max component initial, final = 18.325 6.47369e-10 Final line search alpha, max atom move = 1 6.47369e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6542 | 1.6542 | 1.6542 | 0.0 | 70.93 Neigh | 0.37997 | 0.37997 | 0.37997 | 0.0 | 16.29 Comm | 0.14128 | 0.14128 | 0.14128 | 0.0 | 6.06 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.03 Other | | 0.1556 | | | 6.67 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: 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 = 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 : 1754423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754423 -1318.8129 -1318.8129 6170.1639 718.1831 -497.50723 18289.816 -1318.8129 0 1754500 -1318.9693 -1318.9693 -306.4653 -535.35935 -59.043643 -324.9929 -1318.9693 0 1754600 -1318.9723 -1318.9723 -17.580362 2.9661869 -39.523706 -16.183567 -1318.9723 0 1754700 -1318.9723 -1318.9723 19.397509 8.3269085 27.66327 22.202349 -1318.9723 0 1754800 -1318.9723 -1318.9723 0.16341619 -0.025199826 -0.29008316 0.80553156 -1318.9723 0 1754900 -1318.9723 -1318.9723 0.14165433 0.16009427 0.17831206 0.08655665 -1318.9723 0 1755000 -1318.9723 -1318.9723 0.056861569 0.12521986 0.0048168362 0.04054801 -1318.9723 0 1755100 -1318.9723 -1318.9723 0.00597442 0.011438301 0.0052998885 0.0011850705 -1318.9723 0 1755200 -1318.9723 -1318.9723 -5.9502117e-07 -1.2336013e-06 -5.3959044e-08 -4.9750318e-07 -1318.9723 0 1755255 -1318.9723 -1318.9723 2.3294708e-08 4.2470404e-07 -1.9899353e-07 -1.5582638e-07 -1318.9723 0 Loop time of 2.86322 on 1 procs for 832 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 = -1318.81288483 -1318.97234489 -1318.97234489 Force two-norm initial, final = 19.3789 5.27568e-10 Force max component initial, final = 18.5384 4.30801e-10 Final line search alpha, max atom move = 1 4.30801e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0678 | 2.0678 | 2.0678 | 0.0 | 72.22 Neigh | 0.45007 | 0.45007 | 0.45007 | 0.0 | 15.72 Comm | 0.14171 | 0.14171 | 0.14171 | 0.0 | 4.95 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.04 Other | | 0.2024 | | | 7.07 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: 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 = 193 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 : 1755255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755255 -1317.8235 -1317.8235 5729.7576 64.727159 -251.86057 17376.406 -1317.8235 0 1755300 -1317.9596 -1317.9596 -569.69211 904.05465 -1469.3671 -1143.7639 -1317.9596 0 1755400 -1317.9651 -1317.9651 19.395674 35.625373 29.289743 -6.7280951 -1317.9651 0 1755500 -1317.9652 -1317.9652 5.2561223 1.8164088 -1.8086006 15.760559 -1317.9652 0 1755600 -1317.9653 -1317.9653 -11.828931 -4.7832612 -23.688663 -7.0148684 -1317.9653 0 1755700 -1317.9653 -1317.9653 0.44044993 0.91134887 -0.59451764 1.0045186 -1317.9653 0 1755800 -1317.9653 -1317.9653 -0.27449888 -0.14824369 -0.49542776 -0.1798252 -1317.9653 0 1755900 -1317.9653 -1317.9653 0.035364302 -0.063026106 0.13845712 0.030661894 -1317.9653 0 1756000 -1317.9653 -1317.9653 0.00039850437 -0.0064146385 0.0019359404 0.0056742113 -1317.9653 0 1756100 -1317.9653 -1317.9653 1.2212722e-05 -1.9644551e-05 5.8670332e-06 5.0415684e-05 -1317.9653 0 1756143 -1317.9653 -1317.9653 -1.7910689e-06 -2.2674388e-06 -2.5260373e-06 -5.7973065e-07 -1317.9653 0 Loop time of 2.91619 on 1 procs for 888 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.82348849 -1317.96526353 -1317.96526353 Force two-norm initial, final = 18.3823 5.49735e-09 Force max component initial, final = 17.6238 2.56341e-09 Final line search alpha, max atom move = 1 2.56341e-09 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0187 | 2.0187 | 2.0187 | 0.0 | 69.22 Neigh | 0.42664 | 0.42664 | 0.42664 | 0.0 | 14.63 Comm | 0.1401 | 0.1401 | 0.1401 | 0.0 | 4.80 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.04 Other | | 0.3294 | | | 11.30 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: 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 = 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 : 1756143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756143 -1316.9481 -1316.9481 5190.7905 -252.61848 -102.08446 15927.074 -1316.9481 0 1756200 -1317.0627 -1317.0627 -106.09457 -82.900435 -55.253325 -180.12995 -1317.0627 0 1756300 -1317.0661 -1317.0661 -79.904957 -36.364798 -143.87408 -59.475989 -1317.0661 0 1756400 -1317.0661 -1317.0661 8.9560528 0.77291174 -3.0115845 29.106831 -1317.0661 0 1756500 -1317.0661 -1317.0661 -2.524314 -1.0672103 -7.0669734 0.56124171 -1317.0661 0 1756600 -1317.0661 -1317.0661 -0.14225166 -0.69572628 1.4244813 -1.15551 -1317.0661 0 1756700 -1317.0661 -1317.0661 0.83182258 0.94383087 0.30294219 1.2486947 -1317.0661 0 1756800 -1317.0661 -1317.0661 0.37112308 0.36798342 0.16151843 0.5838674 -1317.0661 0 1756900 -1317.0661 -1317.0661 0.038832794 0.12032505 -0.06703449 0.063207819 -1317.0661 0 1757000 -1317.0661 -1317.0661 -0.0032181687 0.001398795 -0.0097515039 -0.0013017972 -1317.0661 0 1757100 -1317.0661 -1317.0661 -0.00066819346 0.0012553593 -0.0044756334 0.0012156938 -1317.0661 0 1757200 -1317.0661 -1317.0661 0.0003999677 0.00037826495 0.00045650217 0.000365136 -1317.0661 0 1757300 -1317.0661 -1317.0661 -1.3811235e-06 -8.4737821e-07 -1.5649708e-06 -1.7310215e-06 -1317.0661 0 1757346 -1317.0661 -1317.0661 -1.4631869e-08 -9.2613391e-09 -2.3210998e-08 -1.1423269e-08 -1317.0661 0 Loop time of 3.60508 on 1 procs for 1203 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.94810289 -1317.06610529 -1317.06610529 Force two-norm initial, final = 16.8339 3.35118e-11 Force max component initial, final = 16.1637 2.35682e-11 Final line search alpha, max atom move = 1 2.35682e-11 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7277 | 2.7277 | 2.7277 | 0.0 | 75.66 Neigh | 0.40934 | 0.40934 | 0.40934 | 0.0 | 11.35 Comm | 0.1326 | 0.1326 | 0.1326 | 0.0 | 3.68 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.04 Other | | 0.3336 | | | 9.25 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: 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 = 191 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 : 1757346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757346 -1316.193 -1316.193 4571.3871 -442.67796 -18.162138 14175.002 -1316.193 0 1757400 -1316.2834 -1316.2834 -107.30332 -38.999576 -89.930219 -192.98015 -1316.2834 0 1757500 -1316.2857 -1316.2857 18.24739 11.690994 31.722165 11.32901 -1316.2857 0 1757600 -1316.2857 -1316.2857 4.6890694 7.8817025 6.8247657 -0.63925995 -1316.2857 0 1757700 -1316.2857 -1316.2857 -6.8283374 -6.4926362 -8.0290593 -5.9633168 -1316.2857 0 1757800 -1316.2857 -1316.2857 0.10575818 -0.52641557 0.22899538 0.61469474 -1316.2857 0 1757900 -1316.2857 -1316.2857 0.029200332 0.026924066 0.023494978 0.037181951 -1316.2857 0 1758000 -1316.2857 -1316.2857 0.0001825802 0.0001670849 0.00016012484 0.00022053085 -1316.2857 0 1758029 -1316.2857 -1316.2857 -8.9008118e-05 -4.2747055e-05 -0.00011888808 -0.00010538922 -1316.2857 0 Loop time of 1.54741 on 1 procs for 683 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.19299642 -1316.28572133 -1316.28572133 Force two-norm initial, final = 14.9714 2.31254e-07 Force max component initial, final = 14.394 1.20782e-07 Final line search alpha, max atom move = 1 1.20782e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0661 | 1.0661 | 1.0661 | 0.0 | 68.90 Neigh | 0.26737 | 0.26737 | 0.26737 | 0.0 | 17.28 Comm | 0.067305 | 0.067305 | 0.067305 | 0.0 | 4.35 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.06 Other | | 0.1455 | | | 9.40 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: 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 = 192 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 : 1758029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758029 -1315.5547 -1315.5547 3823.5595 -628.16753 4.7176975 12094.128 -1315.5547 0 1758100 -1315.6214 -1315.6214 -87.721988 -158.91368 -96.471328 -7.7809559 -1315.6214 0 1758200 -1315.6233 -1315.6233 64.451911 144.43347 -12.117702 61.039965 -1315.6233 0 1758300 -1315.6233 -1315.6233 -7.6591297 19.779305 -9.5641836 -33.19251 -1315.6233 0 1758400 -1315.6233 -1315.6233 -1.6130481 -7.6974701 4.2202055 -1.3618799 -1315.6233 0 1758500 -1315.6233 -1315.6233 -0.69989646 -0.36839986 0.15865079 -1.8899403 -1315.6233 0 1758600 -1315.6233 -1315.6233 -0.045447662 0.1763838 -0.19037605 -0.12235073 -1315.6233 0 1758700 -1315.6233 -1315.6233 0.003429962 -0.01108228 -0.0093751579 0.030747324 -1315.6233 0 1758800 -1315.6233 -1315.6233 0.040994226 0.029596324 0.041293911 0.052092443 -1315.6233 0 1758878 -1315.6233 -1315.6233 0.0011618846 -0.0047268275 0.009163113 -0.00095063175 -1315.6233 0 Loop time of 2.06007 on 1 procs for 849 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.55468532 -1315.62332142 -1315.62332142 Force two-norm initial, final = 12.7838 1.4768e-05 Force max component initial, final = 12.2875 9.31349e-06 Final line search alpha, max atom move = 1 9.31349e-06 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5522 | 1.5522 | 1.5522 | 0.0 | 75.35 Neigh | 0.24369 | 0.24369 | 0.24369 | 0.0 | 11.83 Comm | 0.060233 | 0.060233 | 0.060233 | 0.0 | 2.92 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.06 Other | | 0.2026 | | | 9.84 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: 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 = 195 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 : 1758878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758878 -1315.0257 -1315.0257 3139.7385 -692.9501 18.768723 10093.397 -1315.0257 0 1758900 -1315.0689 -1315.0689 -147.40867 -81.721005 -140.87605 -219.62896 -1315.0689 0 1759000 -1315.074 -1315.074 -8.617416 139.19571 -25.424295 -139.62366 -1315.074 0 1759100 -1315.0741 -1315.0741 -10.994793 -7.455088 -11.432711 -14.096581 -1315.0741 0 1759200 -1315.0741 -1315.0741 17.960492 26.803635 -12.509092 39.586934 -1315.0741 0 1759300 -1315.0741 -1315.0741 0.12385571 -0.25495916 -0.21293213 0.83945841 -1315.0741 0 1759400 -1315.0741 -1315.0741 0.22962999 0.13712393 0.25673587 0.29503016 -1315.0741 0 1759500 -1315.0741 -1315.0741 -0.0053535713 0.0084643031 -0.0027799221 -0.021745095 -1315.0741 0 1759600 -1315.0741 -1315.0741 0.0038453295 0.0039503031 0.0038534232 0.0037322623 -1315.0741 0 1759700 -1315.0741 -1315.0741 -1.3956452e-07 1.7964001e-07 -1.2122548e-07 -4.771081e-07 -1315.0741 0 1759721 -1315.0741 -1315.0741 2.2880029e-08 6.4711682e-08 -2.7920737e-08 3.1849142e-08 -1315.0741 0 Loop time of 2.03856 on 1 procs for 843 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.02574853 -1315.07414728 -1315.07414728 Force two-norm initial, final = 10.6757 1.12121e-10 Force max component initial, final = 10.2596 6.58058e-11 Final line search alpha, max atom move = 1 6.58058e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3952 | 1.3952 | 1.3952 | 0.0 | 68.44 Neigh | 0.33797 | 0.33797 | 0.33797 | 0.0 | 16.58 Comm | 0.078435 | 0.078435 | 0.078435 | 0.0 | 3.85 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.05 Other | | 0.2256 | | | 11.07 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 = 184 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 : 1759721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759721 -1314.6007 -1314.6007 2497.5777 -681.39613 38.762048 8135.3671 -1314.6007 0 1759800 -1314.632 -1314.632 -272.72617 60.990269 -96.905839 -782.26293 -1314.632 0 1759900 -1314.6326 -1314.6326 -0.73239551 -11.724085 18.068204 -8.5413049 -1314.6326 0 1760000 -1314.6326 -1314.6326 -9.9918899 -3.2312418 4.3302455 -31.074673 -1314.6326 0 1760100 -1314.6326 -1314.6326 3.2356368 3.227276 3.564666 2.9149684 -1314.6326 0 1760200 -1314.6326 -1314.6326 -0.14903002 -0.060695347 -0.15148111 -0.2349136 -1314.6326 0 1760300 -1314.6326 -1314.6326 0.14852934 0.012366628 0.14980215 0.28341924 -1314.6326 0 1760400 -1314.6326 -1314.6326 0.05923332 0.12352349 0.078813683 -0.024637212 -1314.6326 0 1760500 -1314.6326 -1314.6326 -0.18923627 -0.12232344 -0.2507776 -0.19460778 -1314.6326 0 1760600 -1314.6326 -1314.6326 -0.10880305 -0.14160774 -0.08555454 -0.099246879 -1314.6326 0 1760700 -1314.6326 -1314.6326 -0.090756522 -0.091299622 -0.071355319 -0.10961462 -1314.6326 0 1760800 -1314.6326 -1314.6326 -0.0057023759 0.0022526096 -0.0030323425 -0.016327395 -1314.6326 0 1760823 -1314.6326 -1314.6326 -0.0038526175 -0.019147961 -0.022385287 0.029975396 -1314.6326 0 Loop time of 3.1607 on 1 procs for 1102 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.60071062 -1314.63256969 -1314.63256969 Force two-norm initial, final = 8.61231 6.25566e-05 Force max component initial, final = 8.27259 3.0481e-05 Final line search alpha, max atom move = 1 3.0481e-05 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2606 | 2.2606 | 2.2606 | 0.0 | 71.52 Neigh | 0.43566 | 0.43566 | 0.43566 | 0.0 | 13.78 Comm | 0.15887 | 0.15887 | 0.15887 | 0.0 | 5.03 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.04 Other | | 0.3039 | | | 9.62 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: 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 = 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 : 1760823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760823 -1314.2737 -1314.2737 1964.0955 -486.4661 87.200791 6291.5519 -1314.2737 0 1760900 -1314.2924 -1314.2924 -69.364258 -75.608714 30.484313 -162.96837 -1314.2924 0 1761000 -1314.2929 -1314.2929 -8.6804859 -2.6252403 -20.184392 -3.2318254 -1314.2929 0 1761100 -1314.2929 -1314.2929 1.022526 3.9432134 -1.9641368 1.0885015 -1314.2929 0 1761200 -1314.2929 -1314.2929 -0.56808854 3.1666892 -3.6343306 -1.2366242 -1314.2929 0 1761293 -1314.2929 -1314.2929 0.0084499462 -0.061116913 -0.3438882 0.43035495 -1314.2929 0 Loop time of 0.969023 on 1 procs for 470 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.27367651 -1314.29293214 -1314.29293214 Force two-norm initial, final = 6.65494 0.000594007 Force max component initial, final = 6.39975 0.000437759 Final line search alpha, max atom move = 1 0.000437759 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68896 | 0.68896 | 0.68896 | 0.0 | 71.10 Neigh | 0.14846 | 0.14846 | 0.14846 | 0.0 | 15.32 Comm | 0.033155 | 0.033155 | 0.033155 | 0.0 | 3.42 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.06 Other | | 0.09778 | | | 10.09 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: 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 = 148 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 : 1761293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761293 -1314.04 -1314.04 1347.25 -400.74616 9.2727057 4433.2235 -1314.04 0 1761300 -1314.0463 -1314.0463 355.76648 257.85356 183.98161 625.46427 -1314.0463 0 1761400 -1314.0498 -1314.0498 -21.716307 -3.5640945 -38.220598 -23.364229 -1314.0498 0 1761500 -1314.0498 -1314.0498 0.11122289 -6.2610984 -0.075413294 6.6701804 -1314.0498 0 1761567 -1314.0498 -1314.0498 0.37522355 0.43237832 0.47874402 0.21454832 -1314.0498 0 Loop time of 0.613318 on 1 procs for 274 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.03996867 -1314.04981195 -1314.04981195 Force two-norm initial, final = 4.69583 0.000817891 Force max component initial, final = 4.51063 0.000487185 Final line search alpha, max atom move = 1 0.000487185 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37256 | 0.37256 | 0.37256 | 0.0 | 60.75 Neigh | 0.16785 | 0.16785 | 0.16785 | 0.0 | 27.37 Comm | 0.021987 | 0.021987 | 0.021987 | 0.0 | 3.58 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.06 Other | | 0.0505 | | | 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: 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 = 118 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 : 1761567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761567 -1313.8967 -1313.8967 788.69897 -283.32938 -31.00324 2680.4295 -1313.8967 0 1761600 -1313.9002 -1313.9002 307.16871 201.53991 50.297772 669.66845 -1313.9002 0 1761700 -1313.9004 -1313.9004 6.6052294 -5.029424 18.56103 6.2840825 -1313.9004 0 1761800 -1313.9005 -1313.9005 1.3310832 1.347318 0.78948001 1.8564515 -1313.9005 0 1761900 -1313.9005 -1313.9005 -2.0304867 0.12264477 -0.57634641 -5.6377584 -1313.9005 0 1762000 -1313.9005 -1313.9005 0.063298925 0.081315908 0.048909114 0.059671752 -1313.9005 0 1762100 -1313.9005 -1313.9005 0.00036256855 -0.0028575749 -0.0011829982 0.0051282787 -1313.9005 0 1762200 -1313.9005 -1313.9005 8.5979001e-05 6.9122607e-06 0.00011449556 0.00013652918 -1313.9005 0 1762300 -1313.9005 -1313.9005 -7.4493399e-08 4.7350402e-07 -1.4727531e-06 7.7576893e-07 -1313.9005 0 1762387 -1313.9005 -1313.9005 2.6792018e-07 2.1904806e-07 1.6547807e-07 4.192344e-07 -1313.9005 0 Loop time of 1.95082 on 1 procs for 820 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.89674805 -1313.90045116 -1313.90045116 Force two-norm initial, final = 2.84499 5.15497e-10 Force max component initial, final = 2.72774 4.26634e-10 Final line search alpha, max atom move = 1 4.26634e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4316 | 1.4316 | 1.4316 | 0.0 | 73.38 Neigh | 0.28613 | 0.28613 | 0.28613 | 0.0 | 14.67 Comm | 0.072044 | 0.072044 | 0.072044 | 0.0 | 3.69 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.05 Other | | 0.1599 | | | 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: 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 = 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 : 1762387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762387 -1313.8415 -1313.8415 347.37933 -23.268617 -16.427162 1081.8338 -1313.8415 0 1762400 -1313.8419 -1313.8419 -61.891201 -82.838901 -82.770105 -20.064598 -1313.8419 0 1762500 -1313.8421 -1313.8421 5.5603746 21.853471 6.1608694 -11.333217 -1313.8421 0 1762600 -1313.8421 -1313.8421 2.1260252 2.5646459 2.8685898 0.94483995 -1313.8421 0 1762700 -1313.8421 -1313.8421 -0.053516399 -0.81456193 0.21772678 0.43628596 -1313.8421 0 1762800 -1313.8421 -1313.8421 -0.0056268399 -0.030551966 0.0072808361 0.0063906106 -1313.8421 0 1762900 -1313.8421 -1313.8421 -0.00304803 -0.012855024 -9.8049222e-07 0.0037119146 -1313.8421 0 1762906 -1313.8421 -1313.8421 -0.012709938 -0.055177188 0.0063403463 0.010707028 -1313.8421 0 Loop time of 1.7302 on 1 procs for 519 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 = -1313.8414676 -1313.84205805 -1313.84205805 Force two-norm initial, final = 1.14027 5.83149e-05 Force max component initial, final = 1.10105 5.616e-05 Final line search alpha, max atom move = 1 5.616e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3596 | 1.3596 | 1.3596 | 0.0 | 78.58 Neigh | 0.19776 | 0.19776 | 0.19776 | 0.0 | 11.43 Comm | 0.033653 | 0.033653 | 0.033653 | 0.0 | 1.95 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.04 Other | | 0.1384 | | | 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: 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 = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762906 -1313.8732 -1313.8732 -171.1966 46.78399 -2.4409174 -557.93286 -1313.8732 0 1763000 -1313.8733 -1313.8733 -19.779646 -9.5143083 -19.012992 -30.811638 -1313.8733 0 1763100 -1313.8733 -1313.8733 -0.94469093 -1.0297535 -1.6019053 -0.20241405 -1313.8733 0 1763200 -1313.8733 -1313.8733 -0.0037096266 -0.053596186 0.17742125 -0.13495394 -1313.8733 0 1763300 -1313.8733 -1313.8733 0.11300984 -0.27502032 0.39494511 0.21910474 -1313.8733 0 1763400 -1313.8733 -1313.8733 0.014296855 0.019089194 -0.0059384898 0.029739862 -1313.8733 0 1763500 -1313.8733 -1313.8733 0.0021873349 0.00024911239 0.0036090323 0.00270386 -1313.8733 0 1763600 -1313.8733 -1313.8733 0.00043449997 2.06084e-05 0.00065319023 0.00062970128 -1313.8733 0 1763700 -1313.8733 -1313.8733 1.4163288e-08 1.1688383e-07 3.4293534e-08 -1.086875e-07 -1313.8733 0 1763780 -1313.8733 -1313.8733 9.3670403e-09 2.4360128e-08 -1.9168718e-08 2.290971e-08 -1313.8733 0 Loop time of 1.76685 on 1 procs for 874 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 = -1313.87315283 -1313.87331459 -1313.87331459 Force two-norm initial, final = 0.590161 6.15566e-11 Force max component initial, final = 0.567871 2.47934e-11 Final line search alpha, max atom move = 1 2.47934e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3798 | 1.3798 | 1.3798 | 0.0 | 78.09 Neigh | 0.17048 | 0.17048 | 0.17048 | 0.0 | 9.65 Comm | 0.065449 | 0.065449 | 0.065449 | 0.0 | 3.70 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.06 Other | | 0.1499 | | | 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: 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 = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763780 -1313.9917 -1313.9917 -645.86965 174.07969 -13.830343 -2097.8583 -1313.9917 0 1763800 -1313.9938 -1313.9938 184.3723 376.87249 -180.93832 357.18275 -1313.9938 0 1763900 -1313.9941 -1313.9941 7.9671277 14.708457 -47.088109 56.281035 -1313.9941 0 1764000 -1313.9941 -1313.9941 0.91353986 1.1316611 4.6469862 -3.0380277 -1313.9941 0 1764100 -1313.9941 -1313.9941 0.33274517 0.22905314 0.48736319 0.28181919 -1313.9941 0 1764200 -1313.9941 -1313.9941 -0.0039356469 -0.0019479527 -0.0011953338 -0.0086636542 -1313.9941 0 1764300 -1313.9941 -1313.9941 -8.1824205e-05 0.00011231678 -0.00081911513 0.00046132574 -1313.9941 0 1764400 -1313.9941 -1313.9941 -7.6763021e-07 -1.8675752e-05 7.2538233e-06 9.1190385e-06 -1313.9941 0 1764419 -1313.9941 -1313.9941 6.4535009e-08 2.8253191e-07 4.5422376e-07 -5.4315065e-07 -1313.9941 0 Loop time of 1.53135 on 1 procs for 639 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.9917119 -1313.99411073 -1313.99411073 Force two-norm initial, final = 2.22207 1.71184e-09 Force max component initial, final = 2.13517 5.5281e-10 Final line search alpha, max atom move = 1 5.5281e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1811 | 1.1811 | 1.1811 | 0.0 | 77.13 Neigh | 0.10995 | 0.10995 | 0.10995 | 0.0 | 7.18 Comm | 0.096819 | 0.096819 | 0.096819 | 0.0 | 6.32 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.05 Other | | 0.1425 | | | 9.31 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: 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 = 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 : 1764419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764419 -1314.2002 -1314.2002 -1148.2678 300.41323 -38.41915 -3706.7975 -1314.2002 0 1764500 -1314.2075 -1314.2075 7.9622151 13.403245 3.4064208 7.0769796 -1314.2075 0 1764600 -1314.2076 -1314.2076 1.2771051 -39.352925 -7.2735466 50.457787 -1314.2076 0 1764700 -1314.2076 -1314.2076 0.76497492 0.96465939 -2.0008235 3.3310889 -1314.2076 0 1764800 -1314.2076 -1314.2076 -0.35589614 -1.0586343 0.55506287 -0.56411696 -1314.2076 0 1764900 -1314.2076 -1314.2076 -0.057843847 0.29657162 -0.05972306 -0.4103801 -1314.2076 0 1765000 -1314.2076 -1314.2076 0.085782834 0.29126919 -0.10368333 0.06976264 -1314.2076 0 1765100 -1314.2076 -1314.2076 -0.029900668 -0.043288447 -0.046451673 3.8115443e-05 -1314.2076 0 1765163 -1314.2076 -1314.2076 0.00052721373 0.00050231676 0.00056134102 0.00051798341 -1314.2076 0 Loop time of 1.8185 on 1 procs for 744 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.20022337 -1314.20762159 -1314.20762159 Force two-norm initial, final = 3.91991 9.48533e-07 Force max component initial, final = 3.77238 5.71187e-07 Final line search alpha, max atom move = 1 5.71187e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2501 | 1.2501 | 1.2501 | 0.0 | 68.74 Neigh | 0.29898 | 0.29898 | 0.29898 | 0.0 | 16.44 Comm | 0.078926 | 0.078926 | 0.078926 | 0.0 | 4.34 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.05 Other | | 0.1894 | | | 10.42 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: 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 = 142 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 : 1765163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765163 -1314.5015 -1314.5015 -1595.868 441.80412 -49.952083 -5179.4561 -1314.5015 0 1765200 -1314.5156 -1314.5156 -306.33371 -188.58856 -400.61855 -329.79402 -1314.5156 0 1765300 -1314.5165 -1314.5165 9.9050969 15.840882 3.5015177 10.372891 -1314.5165 0 1765400 -1314.5165 -1314.5165 -4.4304506 31.357595 -11.584077 -33.064869 -1314.5165 0 1765500 -1314.5165 -1314.5165 -3.8085255 -7.5864196 -1.3793374 -2.4598194 -1314.5165 0 1765600 -1314.5165 -1314.5165 0.4308573 0.3210575 0.57269561 0.3988188 -1314.5165 0 1765700 -1314.5165 -1314.5165 -0.093209531 -0.19504641 -0.201787 0.11720482 -1314.5165 0 1765800 -1314.5165 -1314.5165 0.012360904 0.065517013 0.039469426 -0.067903728 -1314.5165 0 1765900 -1314.5165 -1314.5165 0.016137591 0.078850898 0.035146553 -0.065584679 -1314.5165 0 1766000 -1314.5165 -1314.5165 0.0031730107 0.0080027228 -1.3533689e-05 0.0015298431 -1314.5165 0 1766100 -1314.5165 -1314.5165 5.5135073e-05 5.774173e-05 7.9692605e-05 2.7970884e-05 -1314.5165 0 1766179 -1314.5165 -1314.5165 -1.1481183e-06 -3.4584383e-06 2.398235e-06 -2.3841516e-06 -1314.5165 0 Loop time of 2.55289 on 1 procs for 1016 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.50153416 -1314.51651044 -1314.51651044 Force two-norm initial, final = 5.48367 9.41111e-09 Force max component initial, final = 5.27021 3.51813e-09 Final line search alpha, max atom move = 1 3.51813e-09 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0001 | 2.0001 | 2.0001 | 0.0 | 78.35 Neigh | 0.18938 | 0.18938 | 0.18938 | 0.0 | 7.42 Comm | 0.095931 | 0.095931 | 0.095931 | 0.0 | 3.76 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.05 Other | | 0.266 | | | 10.42 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: 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 = 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 : 1766179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766179 -1314.9001 -1314.9001 -2077.3759 514.38838 -24.98035 -6721.5356 -1314.9001 0 1766200 -1314.9218 -1314.9218 21.54594 -1090.7885 300.43598 854.99032 -1314.9218 0 1766300 -1314.9256 -1314.9256 -6.4587256 42.229785 -99.999113 38.393151 -1314.9256 0 1766400 -1314.9256 -1314.9256 1.9536049 0.75335217 2.3794842 2.7279783 -1314.9256 0 1766500 -1314.9256 -1314.9256 1.9941435 1.8342725 2.419233 1.728925 -1314.9256 0 1766600 -1314.9256 -1314.9256 0.25728759 0.15035874 0.67571836 -0.054214339 -1314.9256 0 1766700 -1314.9256 -1314.9256 0.076022965 -0.023075469 -0.035811547 0.28695591 -1314.9256 0 1766769 -1314.9256 -1314.9256 -0.37178427 -0.35395739 -0.5136684 -0.24772702 -1314.9256 0 Loop time of 1.7951 on 1 procs for 590 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.90014197 -1314.92563323 -1314.92563323 Force two-norm initial, final = 7.10933 0.0007635 Force max component initial, final = 6.83769 0.000522402 Final line search alpha, max atom move = 1 0.000522402 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2901 | 1.2901 | 1.2901 | 0.0 | 71.87 Neigh | 0.25244 | 0.25244 | 0.25244 | 0.0 | 14.06 Comm | 0.069175 | 0.069175 | 0.069175 | 0.0 | 3.85 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.06 Other | | 0.1822 | | | 10.15 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: 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 = 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 : 1766769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766769 -1315.4014 -1315.4014 -2583.9217 520.74523 -45.4045 -8227.1058 -1315.4014 0 1766800 -1315.4361 -1315.4361 952.38545 567.07503 1451.619 838.46236 -1315.4361 0 1766900 -1315.4404 -1315.4404 2.7317425 -12.820653 15.771101 5.2447788 -1315.4404 0 1767000 -1315.4404 -1315.4404 1.3678826 18.371731 -2.326508 -11.941575 -1315.4404 0 1767100 -1315.4404 -1315.4404 -4.151905 -1.9473441 -3.8756265 -6.6327444 -1315.4404 0 1767200 -1315.4404 -1315.4404 -3.2849964 -4.4496662 -1.7507462 -3.6545768 -1315.4404 0 1767300 -1315.4404 -1315.4404 -0.090929737 -0.20154696 -0.037715963 -0.033526286 -1315.4404 0 1767400 -1315.4404 -1315.4404 -0.074087518 -0.059344022 -0.11829573 -0.044622808 -1315.4404 0 1767500 -1315.4404 -1315.4404 -3.7229438e-05 0.00031895664 0.00010236413 -0.00053300908 -1315.4404 0 1767600 -1315.4404 -1315.4404 2.7882203e-05 5.6532495e-05 -1.7388444e-06 2.8852958e-05 -1315.4404 0 1767648 -1315.4404 -1315.4404 1.249409e-07 2.8839053e-07 9.4693824e-08 -8.2616638e-09 -1315.4404 0 Loop time of 3.07194 on 1 procs for 879 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.40142267 -1315.4403882 -1315.4403882 Force two-norm initial, final = 8.69527 5.20932e-10 Force max component initial, final = 8.36673 2.93164e-10 Final line search alpha, max atom move = 1 2.93164e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0981 | 2.0981 | 2.0981 | 0.0 | 68.30 Neigh | 0.48779 | 0.48779 | 0.48779 | 0.0 | 15.88 Comm | 0.14506 | 0.14506 | 0.14506 | 0.0 | 4.72 Output | 0.014937 | 0.014937 | 0.014937 | 0.0 | 0.49 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.04 Other | | 0.3249 | | | 10.58 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: 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 = 202 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 : 1767648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767648 -1316.0113 -1316.0113 -3040.5405 545.74642 3.264309 -9670.6323 -1316.0113 0 1767700 -1316.0643 -1316.0643 -162.14956 -213.61872 -273.49878 0.66882752 -1316.0643 0 1767800 -1316.0665 -1316.0665 17.562407 -26.850003 -21.246371 100.7836 -1316.0665 0 1767900 -1316.0666 -1316.0666 9.4093577 24.267009 19.994423 -16.033359 -1316.0666 0 1768000 -1316.0666 -1316.0666 -1.2847307 2.1901155 0.88205564 -6.9263634 -1316.0666 0 1768100 -1316.0666 -1316.0666 -0.068219447 -0.8233827 1.1879626 -0.56923828 -1316.0666 0 1768200 -1316.0666 -1316.0666 -0.87319575 -2.1984853 1.3877689 -1.8088709 -1316.0666 0 1768263 -1316.0666 -1316.0666 -0.080203371 -0.0035779279 -0.24585144 0.0088192516 -1316.0666 0 Loop time of 1.55566 on 1 procs for 615 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.01134834 -1316.06656362 -1316.06656362 Force two-norm initial, final = 10.2206 0.000315218 Force max component initial, final = 9.83105 0.000249831 Final line search alpha, max atom move = 1 0.000249831 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0461 | 1.0461 | 1.0461 | 0.0 | 67.24 Neigh | 0.33067 | 0.33067 | 0.33067 | 0.0 | 21.26 Comm | 0.05473 | 0.05473 | 0.05473 | 0.0 | 3.52 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.05 Other | | 0.1233 | | | 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: 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 = 184 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 : 1768263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768263 -1316.7353 -1316.7353 -3537.3176 455.29163 7.9092182 -11075.154 -1316.7353 0 1768300 -1316.8048 -1316.8048 101.02404 -71.548308 -233.84286 608.46331 -1316.8048 0 1768400 -1316.8091 -1316.8091 -18.017297 41.257343 -65.58982 -29.719415 -1316.8091 0 1768500 -1316.8093 -1316.8093 -69.737053 -73.439797 -120.4595 -15.311859 -1316.8093 0 1768600 -1316.8093 -1316.8093 -0.17510045 -2.32729 -0.019914758 1.8219034 -1316.8093 0 1768700 -1316.8093 -1316.8093 -1.4604987 -0.61736412 -0.80187269 -2.9622593 -1316.8093 0 1768800 -1316.8093 -1316.8093 -1.2201984 -0.58075632 -0.40516404 -2.6746749 -1316.8093 0 1768900 -1316.8093 -1316.8093 -0.49155361 -0.99951794 -0.23609656 -0.23904632 -1316.8093 0 1769000 -1316.8093 -1316.8093 -0.027711531 0.23315597 0.058607048 -0.37489761 -1316.8093 0 1769061 -1316.8093 -1316.8093 -0.11631551 -0.066992591 -0.14026448 -0.14168948 -1316.8093 0 Loop time of 1.83818 on 1 procs for 798 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.73528296 -1316.80934475 -1316.80934475 Force two-norm initial, final = 11.701 0.0002348 Force max component initial, final = 11.2539 0.000143978 Final line search alpha, max atom move = 1 0.000143978 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3416 | 1.3416 | 1.3416 | 0.0 | 72.98 Neigh | 0.26297 | 0.26297 | 0.26297 | 0.0 | 14.31 Comm | 0.083196 | 0.083196 | 0.083196 | 0.0 | 4.53 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.05 Other | | 0.1493 | | | 8.12 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: 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 = 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 : 1769061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769061 -1317.5754 -1317.5754 -4068.4389 238.69529 43.114939 -12487.127 -1317.5754 0 1769100 -1317.6643 -1317.6643 1044.1425 445.54126 1939.0916 747.79476 -1317.6643 0 1769200 -1317.6703 -1317.6703 102.35315 -82.474735 376.60269 12.931487 -1317.6703 0 1769300 -1317.6706 -1317.6706 -5.6669544 -3.6801258 -13.095892 -0.22484553 -1317.6706 0 1769400 -1317.6706 -1317.6706 -7.2662395 -5.1678931 -11.827682 -4.8031433 -1317.6706 0 1769500 -1317.6706 -1317.6706 -0.33439274 -0.93129518 -0.18875339 0.11687037 -1317.6706 0 1769600 -1317.6706 -1317.6706 -0.70238577 0.32749488 -0.58586147 -1.8487907 -1317.6706 0 1769700 -1317.6706 -1317.6706 0.099623981 -0.10187281 0.0061485461 0.39459621 -1317.6706 0 1769800 -1317.6706 -1317.6706 -0.04299231 -0.028464488 -0.0027971989 -0.097715244 -1317.6706 0 1769870 -1317.6706 -1317.6706 -0.047262751 0.0036074795 -0.033826031 -0.1115697 -1317.6706 0 Loop time of 2.8522 on 1 procs for 809 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.57542162 -1317.67057779 -1317.67057779 Force two-norm initial, final = 13.1817 0.000174585 Force max component initial, final = 12.6822 0.000113315 Final line search alpha, max atom move = 1 0.000113315 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.048 | 2.048 | 2.048 | 0.0 | 71.80 Neigh | 0.49023 | 0.49023 | 0.49023 | 0.0 | 17.19 Comm | 0.086682 | 0.086682 | 0.086682 | 0.0 | 3.04 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.04 Other | | 0.2261 | | | 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: 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 = 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 : 1769870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769870 -1318.529 -1318.529 -4470.8685 -47.658403 121.11477 -13486.062 -1318.529 0 1769900 -1318.6352 -1318.6352 -184.19513 -183.57809 -237.96614 -131.04116 -1318.6352 0 1770000 -1318.6439 -1318.6439 -13.107971 -29.236309 -56.954672 46.867069 -1318.6439 0 1770100 -1318.644 -1318.644 -7.6904711 -19.581893 -6.7947037 3.3051831 -1318.644 0 1770200 -1318.644 -1318.644 3.229416 25.740218 -22.580594 6.5286244 -1318.644 0 1770300 -1318.644 -1318.644 -2.8230816 -1.1275424 -3.113614 -4.2280883 -1318.644 0 1770400 -1318.644 -1318.644 -0.38660768 0.25478109 -0.66804005 -0.74656407 -1318.644 0 1770500 -1318.644 -1318.644 0.2032137 0.13147367 -0.21845894 0.69662638 -1318.644 0 1770600 -1318.644 -1318.644 0.34749008 0.23180431 0.26349573 0.54717021 -1318.644 0 1770633 -1318.644 -1318.644 -0.041109451 -0.11839648 0.011798111 -0.016729985 -1318.644 0 Loop time of 2.84412 on 1 procs for 763 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 = -1318.52897451 -1318.6440106 -1318.6440106 Force two-norm initial, final = 14.2497 0.00012296 Force max component initial, final = 13.689 0.000120093 Final line search alpha, max atom move = 1 0.000120093 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9584 | 1.9584 | 1.9584 | 0.0 | 68.86 Neigh | 0.48417 | 0.48417 | 0.48417 | 0.0 | 17.02 Comm | 0.15435 | 0.15435 | 0.15435 | 0.0 | 5.43 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.016649 | 0.016649 | 0.016649 | 0.0 | 0.59 Other | | 0.2304 | | | 8.10 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: 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 = 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 : 1770633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770633 -1319.5769 -1319.5769 -4790.904 -451.24094 284.79722 -14206.268 -1319.5769 0 1770700 -1319.7026 -1319.7026 -294.45483 -423.73044 -168.88134 -290.75271 -1319.7026 0 1770800 -1319.7077 -1319.7077 23.684388 -1.4061957 37.280766 35.178593 -1319.7077 0 1770900 -1319.7078 -1319.7078 -12.485521 -4.7500072 23.08198 -55.788535 -1319.7078 0 1771000 -1319.7078 -1319.7078 1.7332958 -2.8053792 0.27320792 7.7320585 -1319.7078 0 1771100 -1319.7078 -1319.7078 1.6763909 1.7186064 3.0553181 0.25524811 -1319.7078 0 1771200 -1319.7078 -1319.7078 0.27003653 -0.075263289 -0.03844019 0.92381308 -1319.7078 0 1771300 -1319.7078 -1319.7078 -0.22944468 0.033599894 -0.50583533 -0.21609859 -1319.7078 0 1771400 -1319.7078 -1319.7078 -0.0028987467 -0.013182908 0.033843581 -0.029356913 -1319.7078 0 1771500 -1319.7078 -1319.7078 0.099244317 0.10782565 0.086156608 0.10375069 -1319.7078 0 1771600 -1319.7078 -1319.7078 -0.0010108875 0.0039688614 0.0028029494 -0.0098044732 -1319.7078 0 1771700 -1319.7078 -1319.7078 0.0026978591 0.0027306311 0.0026370701 0.0027258763 -1319.7078 0 1771797 -1319.7078 -1319.7078 9.6311087e-06 1.2985323e-05 9.9225501e-06 5.9854529e-06 -1319.7078 0 Loop time of 4.09641 on 1 procs for 1164 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.57694477 -1319.70776334 -1319.70776334 Force two-norm initial, final = 15.0299 5.61356e-08 Force max component initial, final = 14.4113 1.31628e-08 Final line search alpha, max atom move = 1 1.31628e-08 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1153 | 3.1153 | 3.1153 | 0.0 | 76.05 Neigh | 0.38277 | 0.38277 | 0.38277 | 0.0 | 9.34 Comm | 0.15954 | 0.15954 | 0.15954 | 0.0 | 3.89 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 0.04 Other | | 0.4369 | | | 10.66 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: 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 = 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 : 1771797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771797 -1320.68 -1320.68 -4955.2177 -978.38169 520.29008 -14407.562 -1320.68 0 1771800 -1320.6998 -1320.6998 1584.9297 -4326.3409 -8537.7601 17618.89 -1320.6998 0 1771900 -1320.8153 -1320.8153 2.6223229 -10.345586 26.677754 -8.4651991 -1320.8153 0 1772000 -1320.8163 -1320.8163 -25.340874 -38.614214 -5.0232065 -32.385202 -1320.8163 0 1772100 -1320.8163 -1320.8163 2.9976154 -0.71280112 5.5957145 4.109933 -1320.8163 0 1772200 -1320.8163 -1320.8163 -5.1994299 -9.0312514 0.97720132 -7.5442395 -1320.8163 0 1772300 -1320.8163 -1320.8163 0.055526964 0.06842496 -0.028228817 0.12638475 -1320.8163 0 1772394 -1320.8163 -1320.8163 0.020081279 -0.0005228984 0.0040587435 0.056707991 -1320.8163 0 Loop time of 2.52715 on 1 procs for 597 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 = -1320.68002395 -1320.81633978 -1320.81633978 Force two-norm initial, final = 15.2793 7.65786e-05 Force max component initial, final = 14.6062 5.7495e-05 Final line search alpha, max atom move = 1 5.7495e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5761 | 1.5761 | 1.5761 | 0.0 | 62.37 Neigh | 0.57034 | 0.57034 | 0.57034 | 0.0 | 22.57 Comm | 0.14175 | 0.14175 | 0.14175 | 0.0 | 5.61 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.03 Other | | 0.238 | | | 9.42 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: 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 = 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 : 1772394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772394 -1321.7642 -1321.7642 -4730.1575 -1649.0167 958.60771 -13500.063 -1321.7642 0 1772400 -1321.847 -1321.847 -245.47426 -403.9427 -929.13666 596.65658 -1321.847 0 1772500 -1321.886 -1321.886 -371.36319 -593.90823 -587.10115 66.919814 -1321.886 0 1772600 -1321.8871 -1321.8871 1.2299592 -11.164302 31.476778 -16.622599 -1321.8871 0 1772700 -1321.8871 -1321.8871 0.47745681 18.768278 -18.842952 1.5070439 -1321.8871 0 1772800 -1321.8871 -1321.8871 -0.4005548 -0.030956915 -1.8852762 0.7145687 -1321.8871 0 1772900 -1321.8871 -1321.8871 -0.021082159 -0.0098077482 -0.020579151 -0.032859577 -1321.8871 0 1773000 -1321.8871 -1321.8871 5.4197806e-06 3.8619573e-05 2.845168e-05 -5.0811911e-05 -1321.8871 0 1773100 -1321.8871 -1321.8871 -5.2394768e-05 -5.1541996e-05 -5.1644551e-05 -5.3997756e-05 -1321.8871 0 1773200 -1321.8871 -1321.8871 3.3470083e-07 4.5597528e-07 1.6300768e-07 3.8511954e-07 -1321.8871 0 1773209 -1321.8871 -1321.8871 -3.573613e-09 -4.8248716e-09 1.7360662e-08 -2.3256629e-08 -1321.8871 0 Loop time of 2.52049 on 1 procs for 815 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.76417052 -1321.88712385 -1321.88712385 Force two-norm initial, final = 14.4285 7.72048e-11 Force max component initial, final = 13.6777 2.35653e-11 Final line search alpha, max atom move = 1 2.35653e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5449 | 1.5449 | 1.5449 | 0.0 | 61.29 Neigh | 0.72513 | 0.72513 | 0.72513 | 0.0 | 28.77 Comm | 0.093078 | 0.093078 | 0.093078 | 0.0 | 3.69 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.04 Other | | 0.1561 | | | 6.20 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: 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 = 266 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 : 1773209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773209 -1322.7163 -1322.7163 -4094.1375 -2411.8345 1567.133 -11437.711 -1322.7163 0 1773300 -1322.804 -1322.804 -70.683883 -173.59713 -101.6656 63.211085 -1322.804 0 1773400 -1322.8048 -1322.8048 -2.9896732 1.2662204 -8.5835792 -1.6516607 -1322.8048 0 1773500 -1322.8048 -1322.8048 2.8879798 2.8045755 3.8205104 2.0388534 -1322.8048 0 1773600 -1322.8048 -1322.8048 -0.40519978 0.40575734 -1.2000927 -0.42126401 -1322.8048 0 1773700 -1322.8048 -1322.8048 -0.050587942 -0.10530133 -0.030227074 -0.016235419 -1322.8048 0 1773800 -1322.8048 -1322.8048 -0.00048126799 0.00033975132 -0.0022355872 0.0004520319 -1322.8048 0 1773900 -1322.8048 -1322.8048 -0.00033471757 -0.00080886436 7.8715159e-05 -0.00027400352 -1322.8048 0 1774000 -1322.8048 -1322.8048 2.36312e-07 6.0680807e-07 -2.0200402e-07 3.0413194e-07 -1322.8048 0 1774040 -1322.8048 -1322.8048 3.6704691e-07 1.6637967e-07 5.7175165e-07 3.6300942e-07 -1322.8048 0 Loop time of 2.47971 on 1 procs for 831 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 = -1322.71627702 -1322.80482879 -1322.80482879 Force two-norm initial, final = 12.4702 7.12482e-10 Force max component initial, final = 11.5815 5.78609e-10 Final line search alpha, max atom move = 1 5.78609e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8133 | 1.8133 | 1.8133 | 0.0 | 73.13 Neigh | 0.35452 | 0.35452 | 0.35452 | 0.0 | 14.30 Comm | 0.073523 | 0.073523 | 0.073523 | 0.0 | 2.96 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.04 Other | | 0.2372 | | | 9.56 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: 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 = 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 : 1774040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774040 -1323.4008 -1323.4008 -3060.9179 -3234.4009 2226.3583 -8174.7111 -1323.4008 0 1774100 -1323.4429 -1323.4429 86.054444 -389.6617 -801.52971 1449.3547 -1323.4429 0 1774200 -1323.4444 -1323.4444 -24.804079 19.059362 -55.231809 -38.239791 -1323.4444 0 1774300 -1323.4445 -1323.4445 -1.8085278 27.468386 -36.929696 4.0357267 -1323.4445 0 1774400 -1323.4445 -1323.4445 -4.3815384 -1.5045588 -5.350332 -6.2897243 -1323.4445 0 1774500 -1323.4445 -1323.4445 -0.34577286 -2.2454846 -0.0041020906 1.2122681 -1323.4445 0 1774581 -1323.4445 -1323.4445 0.015328118 -0.30276785 0.32187074 0.02688146 -1323.4445 0 Loop time of 2.28364 on 1 procs for 541 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.40081391 -1323.4444662 -1323.4444662 Force two-norm initial, final = 9.52663 0.000450864 Force max component initial, final = 8.27367 0.000325598 Final line search alpha, max atom move = 1 0.000325598 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5243 | 1.5243 | 1.5243 | 0.0 | 66.75 Neigh | 0.47147 | 0.47147 | 0.47147 | 0.0 | 20.65 Comm | 0.113 | 0.113 | 0.113 | 0.0 | 4.95 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.03 Other | | 0.174 | | | 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: 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 = 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 : 1774581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774581 -1323.7194 -1323.7194 -1349.2655 -3493.6708 3035.1552 -3589.281 -1323.7194 0 1774600 -1323.7273 -1323.7273 -180.51136 -162.7255 -325.69552 -53.113052 -1323.7273 0 1774700 -1323.7285 -1323.7285 53.165052 -15.071773 87.440276 87.126651 -1323.7285 0 1774800 -1323.7285 -1323.7285 -0.74404672 -0.86970023 -5.1085238 3.7460839 -1323.7285 0 1774900 -1323.7285 -1323.7285 2.7449096 3.6273377 -0.61627677 5.2236679 -1323.7285 0 1775000 -1323.7285 -1323.7285 -0.31932657 -0.063773656 0.12559785 -1.0198039 -1323.7285 0 1775100 -1323.7285 -1323.7285 -0.082363788 -0.20018395 -0.17634053 0.12943311 -1323.7285 0 1775200 -1323.7285 -1323.7285 0.004055428 0.0032463321 -0.0078156704 0.016735622 -1323.7285 0 1775300 -1323.7285 -1323.7285 -0.00021758321 0.00049381305 0.0029712033 -0.004117766 -1323.7285 0 1775400 -1323.7285 -1323.7285 -6.3882716e-06 4.3222459e-05 2.130121e-05 -8.3688483e-05 -1323.7285 0 1775472 -1323.7285 -1323.7285 2.5121565e-07 4.3073461e-07 4.7826537e-07 -1.5535304e-07 -1323.7285 0 Loop time of 3.5308 on 1 procs for 891 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.71940511 -1323.72848548 -1323.72848548 Force two-norm initial, final = 6.03699 1.54294e-09 Force max component initial, final = 3.63157 4.83713e-10 Final line search alpha, max atom move = 1 4.83713e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6649 | 2.6649 | 2.6649 | 0.0 | 75.48 Neigh | 0.38762 | 0.38762 | 0.38762 | 0.0 | 10.98 Comm | 0.15213 | 0.15213 | 0.15213 | 0.0 | 4.31 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0013683 | 0.0013683 | 0.0013683 | 0.0 | 0.04 Other | | 0.3246 | | | 9.19 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 = 146 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 : 1775472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775472 -1323.6686 -1323.6686 283.55152 -3526.309 3576.364 800.59956 -1323.6686 0 1775500 -1323.6699 -1323.6699 -52.992523 -63.477067 -30.885305 -64.615197 -1323.6699 0 1775600 -1323.6699 -1323.6699 -20.515396 -16.226891 -8.8168713 -36.502425 -1323.6699 0 1775700 -1323.6699 -1323.6699 -3.4246993 -8.6033852 1.9863116 -3.6570244 -1323.6699 0 1775800 -1323.6699 -1323.6699 0.050213851 0.52153282 0.90521766 -1.2761089 -1323.6699 0 1775900 -1323.6699 -1323.6699 -0.23296109 -0.46603415 0.084186793 -0.3170359 -1323.6699 0 1776000 -1323.6699 -1323.6699 -0.031856914 0.0011684454 -0.10036553 0.003626345 -1323.6699 0 1776004 -1323.6699 -1323.6699 0.046992095 0.2209988 -0.085913235 0.005890722 -1323.6699 0 Loop time of 2.27431 on 1 procs for 532 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 = -1323.66860671 -1323.6699377 -1323.6699377 Force two-norm initial, final = 5.15161 0.000257707 Force max component initial, final = 3.61802 0.000223638 Final line search alpha, max atom move = 1 0.000223638 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5685 | 1.5685 | 1.5685 | 0.0 | 68.97 Neigh | 0.42518 | 0.42518 | 0.42518 | 0.0 | 18.69 Comm | 0.057735 | 0.057735 | 0.057735 | 0.0 | 2.54 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.03 Other | | 0.2219 | | | 9.76 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: 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 = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776004 -1323.844 -1323.844 -842.49156 -150.4427 -108.41377 -2268.6182 -1323.844 0 1776100 -1323.8473 -1323.8473 24.899191 43.300068 8.2599561 23.137549 -1323.8473 0 1776200 -1323.8473 -1323.8473 -3.2398756 -4.6772528 -3.8014743 -1.2408999 -1323.8473 0 1776300 -1323.8473 -1323.8473 0.0091342267 -0.079258671 0.064605702 0.042055649 -1323.8473 0 1776400 -1323.8473 -1323.8473 0.0068820986 0.0070897206 0.0059306583 0.0076259168 -1323.8473 0 1776500 -1323.8473 -1323.8473 8.3692847e-05 1.0268971e-06 -2.693482e-05 0.00027698646 -1323.8473 0 1776600 -1323.8473 -1323.8473 6.0932741e-07 5.4881505e-07 3.1979807e-07 9.593691e-07 -1323.8473 0 1776637 -1323.8473 -1323.8473 1.8806404e-07 -4.6393245e-07 -3.257328e-08 1.0606978e-06 -1323.8473 0 Loop time of 2.57547 on 1 procs for 633 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.84397973 -1323.84728756 -1323.84728756 Force two-norm initial, final = 2.41625 1.17436e-09 Force max component initial, final = 2.2951 1.07311e-09 Final line search alpha, max atom move = 1 1.07311e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8791 | 1.8791 | 1.8791 | 0.0 | 72.96 Neigh | 0.33521 | 0.33521 | 0.33521 | 0.0 | 13.02 Comm | 0.070982 | 0.070982 | 0.070982 | 0.0 | 2.76 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.04 Other | | 0.2891 | | | 11.22 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 = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776637 -1323.5621 -1323.5621 1385.8038 -3401.1111 3883.4357 3675.0869 -1323.5621 0 1776700 -1323.5709 -1323.5709 1.1350463 42.897331 14.445871 -53.938063 -1323.5709 0 1776800 -1323.5711 -1323.5711 -10.918418 -24.149833 -6.719292 -1.8861286 -1323.5711 0 1776900 -1323.5711 -1323.5711 -1.3672752 -0.70500873 -2.4368792 -0.95993748 -1323.5711 0 1777000 -1323.5711 -1323.5711 -0.25441277 -1.0664196 -0.36412131 0.6673026 -1323.5711 0 1777100 -1323.5711 -1323.5711 0.26019154 0.14018448 0.35971611 0.28067403 -1323.5711 0 1777200 -1323.5711 -1323.5711 -0.00064630272 -0.00011568088 -0.0007542283 -0.001068999 -1323.5711 0 1777300 -1323.5711 -1323.5711 2.5972576e-06 -3.00031e-05 2.1015125e-06 3.5693361e-05 -1323.5711 0 1777400 -1323.5711 -1323.5711 -4.6242498e-07 -4.9814028e-07 -4.4896027e-07 -4.4017438e-07 -1323.5711 0 1777498 -1323.5711 -1323.5711 -1.5807228e-08 -3.2125569e-09 -1.5950623e-08 -2.8258503e-08 -1323.5711 0 Loop time of 3.40856 on 1 procs for 861 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.56207119 -1323.57110206 -1323.57110206 Force two-norm initial, final = 6.51956 4.3655e-11 Force max component initial, final = 3.92845 2.85849e-11 Final line search alpha, max atom move = 1 2.85849e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7239 | 2.7239 | 2.7239 | 0.0 | 79.91 Neigh | 0.28642 | 0.28642 | 0.28642 | 0.0 | 8.40 Comm | 0.06557 | 0.06557 | 0.06557 | 0.0 | 1.92 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.04 Other | | 0.3312 | | | 9.72 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: 60058 ave 60058 max 60058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60058 Ave neighs/atom = 517.741 Neighbor list builds = 140 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 : 1777498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777498 -1323.1339 -1323.1339 2246.7932 -2773.5384 3755.2984 5758.6198 -1323.1339 0 1777500 -1323.1358 -1323.1358 -28.796803 919.65416 -13.977517 -992.06705 -1323.1358 0 1777600 -1323.1535 -1323.1535 38.953124 7.061052 -15.595285 125.39361 -1323.1535 0 1777700 -1323.1536 -1323.1536 4.5484407 11.486675 -2.4283298 4.5869765 -1323.1536 0 1777800 -1323.1536 -1323.1536 -15.255709 5.0666483 -51.959716 1.1259404 -1323.1536 0 1777900 -1323.1536 -1323.1536 4.5886938 3.5449758 4.3632589 5.8578466 -1323.1536 0 1778000 -1323.1536 -1323.1536 -0.040258558 0.25414097 -0.015057876 -0.35985877 -1323.1536 0 1778100 -1323.1536 -1323.1536 -0.075216109 -0.15639475 -0.072630085 0.0033765071 -1323.1536 0 1778200 -1323.1536 -1323.1536 -0.014439242 0.028952734 0.0067281324 -0.078998591 -1323.1536 0 1778282 -1323.1536 -1323.1536 0.0011804116 -0.0018154019 1.6849513e-05 0.0053397872 -1323.1536 0 Loop time of 3.28078 on 1 procs for 784 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.13392809 -1323.15363417 -1323.15363417 Force two-norm initial, final = 7.71969 7.76138e-06 Force max component initial, final = 5.82611 5.40211e-06 Final line search alpha, max atom move = 1 5.40211e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3133 | 2.3133 | 2.3133 | 0.0 | 70.51 Neigh | 0.51845 | 0.51845 | 0.51845 | 0.0 | 15.80 Comm | 0.11503 | 0.11503 | 0.11503 | 0.0 | 3.51 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.03 Other | | 0.3327 | | | 10.14 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: 59978 ave 59978 max 59978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59978 Ave neighs/atom = 517.052 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 : 1778282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778282 -1322.6758 -1322.6758 2449.031 -2361.4566 3335.8084 6372.7413 -1322.6758 0 1778300 -1322.6961 -1322.6961 -248.28692 -134.90484 -306.86991 -303.086 -1322.6961 0 1778400 -1322.6992 -1322.6992 49.294408 -0.62589311 67.599764 80.909353 -1322.6992 0 1778500 -1322.6992 -1322.6992 -1.2301939 -2.4923843 1.8588665 -3.057064 -1322.6992 0 1778600 -1322.6992 -1322.6992 -4.3617811 -2.5172991 -13.845637 3.2775925 -1322.6992 0 1778700 -1322.6992 -1322.6992 3.6889791 -0.69793476 10.765123 0.99974895 -1322.6992 0 1778800 -1322.6992 -1322.6992 0.0006756258 0.0021236221 -0.0087288706 0.0086321258 -1322.6992 0 1778900 -1322.6992 -1322.6992 -0.0004495196 0.0030680459 0.0016671439 -0.0060837486 -1322.6992 0 1778954 -1322.6992 -1322.6992 -0.00017376206 -0.00042450897 4.6833066e-05 -0.00014361028 -1322.6992 0 Loop time of 2.08537 on 1 procs for 672 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.67580231 -1322.69924118 -1322.69924118 Force two-norm initial, final = 7.91913 5.5208e-07 Force max component initial, final = 6.44879 4.29747e-07 Final line search alpha, max atom move = 1 4.29747e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2302 | 1.2302 | 1.2302 | 0.0 | 58.99 Neigh | 0.48892 | 0.48892 | 0.48892 | 0.0 | 23.45 Comm | 0.10113 | 0.10113 | 0.10113 | 0.0 | 4.85 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0080717 | 0.0080717 | 0.0080717 | 0.0 | 0.39 Other | | 0.2568 | | | 12.32 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: 59893 ave 59893 max 59893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59893 Ave neighs/atom = 516.319 Neighbor list builds = 208 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 : 1778954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778954 -1322.259 -1322.259 2233.5823 -1870.4017 2707.2003 5863.9484 -1322.259 0 1779000 -1322.2779 -1322.2779 209.09999 43.142825 408.83763 175.31951 -1322.2779 0 1779100 -1322.2788 -1322.2788 -19.966343 23.968603 -60.401015 -23.466616 -1322.2788 0 1779200 -1322.2788 -1322.2788 -0.53154508 -13.42161 26.46239 -14.635416 -1322.2788 0 1779300 -1322.2788 -1322.2788 -0.82877299 2.6460903 -3.4853685 -1.6470408 -1322.2788 0 1779400 -1322.2788 -1322.2788 0.024533206 0.014978571 -0.00080538729 0.059426435 -1322.2788 0 1779495 -1322.2788 -1322.2788 0.0038296483 0.0032559582 0.0076996973 0.00053328951 -1322.2788 0 Loop time of 2.05871 on 1 procs for 541 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.25901149 -1322.27879272 -1322.27879272 Force two-norm initial, final = 7.05439 1.21479e-05 Force max component initial, final = 5.93534 7.79456e-06 Final line search alpha, max atom move = 1 7.79456e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3943 | 1.3943 | 1.3943 | 0.0 | 67.72 Neigh | 0.46341 | 0.46341 | 0.46341 | 0.0 | 22.51 Comm | 0.057496 | 0.057496 | 0.057496 | 0.0 | 2.79 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.03 Other | | 0.1427 | | | 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: 59893 ave 59893 max 59893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59893 Ave neighs/atom = 516.319 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 : 1779495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779495 -1321.9203 -1321.9203 1828.1673 -1365.0284 2055.1742 4794.3561 -1321.9203 0 1779500 -1321.9282 -1321.9282 -4034.9581 -5934.3293 -1235.1304 -4935.4146 -1321.9282 0 1779600 -1321.9336 -1321.9336 -116.06233 4.369953 -131.80072 -220.75624 -1321.9336 0 1779700 -1321.9336 -1321.9336 12.084858 11.512003 3.7978781 20.944692 -1321.9336 0 1779800 -1321.9336 -1321.9336 4.8431462 7.2456539 1.3441172 5.9396675 -1321.9336 0 1779900 -1321.9336 -1321.9336 4.5407409 -5.2790391 8.7984135 10.102848 -1321.9336 0 1780000 -1321.9336 -1321.9336 0.063608362 0.12607839 -0.0046693991 0.06941609 -1321.9336 0 1780100 -1321.9336 -1321.9336 0.0025236786 -0.00098114313 0.013217419 -0.0046652399 -1321.9336 0 1780200 -1321.9336 -1321.9336 6.7056802e-05 -0.0020487923 0.0025340843 -0.0002841216 -1321.9336 0 1780222 -1321.9336 -1321.9336 8.9983203e-05 9.3719817e-05 2.7304126e-05 0.00014892566 -1321.9336 0 Loop time of 2.43578 on 1 procs for 727 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.92033057 -1321.93361471 -1321.93361471 Force two-norm initial, final = 5.665 1.61543e-06 Force max component initial, final = 4.85377 3.11077e-07 Final line search alpha, max atom move = 1 3.11077e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7482 | 1.7482 | 1.7482 | 0.0 | 71.77 Neigh | 0.34315 | 0.34315 | 0.34315 | 0.0 | 14.09 Comm | 0.11375 | 0.11375 | 0.11375 | 0.0 | 4.67 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.04 Other | | 0.2296 | | | 9.43 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: 59813 ave 59813 max 59813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59813 Ave neighs/atom = 515.629 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 : 1780222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780222 -1321.6817 -1321.6817 1312.0603 -911.12827 1402.6474 3444.6618 -1321.6817 0 1780300 -1321.6884 -1321.6884 -16.316584 -36.613017 -45.329116 32.992381 -1321.6884 0 1780400 -1321.6885 -1321.6885 3.6022924 19.147638 14.53461 -22.875371 -1321.6885 0 1780500 -1321.6885 -1321.6885 2.8904196 2.0197029 -2.1393111 8.7908669 -1321.6885 0 1780600 -1321.6885 -1321.6885 -0.067085812 -0.044552421 -0.060620726 -0.096084288 -1321.6885 0 1780700 -1321.6885 -1321.6885 -0.00013540448 -0.00020015846 0.0024865478 -0.0026926028 -1321.6885 0 1780800 -1321.6885 -1321.6885 0.00010194568 9.5191426e-06 0.00013512556 0.00016119234 -1321.6885 0 1780828 -1321.6885 -1321.6885 -1.6463395e-07 1.4907164e-06 -5.2114074e-07 -1.4634775e-06 -1321.6885 0 Loop time of 1.52011 on 1 procs for 606 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.68174665 -1321.68852465 -1321.68852465 Force two-norm initial, final = 4.0225 2.3116e-09 Force max component initial, final = 3.48798 1.50973e-09 Final line search alpha, max atom move = 1 1.50973e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0635 | 1.0635 | 1.0635 | 0.0 | 69.96 Neigh | 0.21592 | 0.21592 | 0.21592 | 0.0 | 14.20 Comm | 0.045001 | 0.045001 | 0.045001 | 0.0 | 2.96 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.05 Other | | 0.1948 | | | 12.81 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: 59797 ave 59797 max 59797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59797 Ave neighs/atom = 515.491 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 : 1780828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780828 -1321.5543 -1321.5543 690.98435 -466.63493 706.28983 1833.2982 -1321.5543 0 1780900 -1321.5562 -1321.5562 16.716707 -1.8936494 73.260872 -21.217102 -1321.5562 0 1781000 -1321.5563 -1321.5563 0.40689447 1.0180667 1.6489452 -1.4463285 -1321.5563 0 1781100 -1321.5563 -1321.5563 -3.7737694 -5.9498719 -2.496768 -2.8746683 -1321.5563 0 1781200 -1321.5563 -1321.5563 -0.28416296 -0.16373177 -0.87713421 0.18837711 -1321.5563 0 1781300 -1321.5563 -1321.5563 -0.20081055 -0.081928822 -0.1123725 -0.40813033 -1321.5563 0 1781400 -1321.5563 -1321.5563 -0.043432379 -0.060156302 -0.055666256 -0.014474578 -1321.5563 0 1781500 -1321.5563 -1321.5563 -0.04394706 -0.061815026 -0.025413014 -0.044613138 -1321.5563 0 1781600 -1321.5563 -1321.5563 0.00031095624 -0.063468154 0.036599713 0.02780131 -1321.5563 0 1781669 -1321.5563 -1321.5563 0.00028671056 0.00018172177 0.00041159753 0.00026681239 -1321.5563 0 Loop time of 1.88764 on 1 procs for 841 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.55427306 -1321.55625778 -1321.55625778 Force two-norm initial, final = 2.12491 8.20155e-07 Force max component initial, final = 1.8566 4.16853e-07 Final line search alpha, max atom move = 1 4.16853e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5233 | 1.5233 | 1.5233 | 0.0 | 80.70 Neigh | 0.1286 | 0.1286 | 0.1286 | 0.0 | 6.81 Comm | 0.062866 | 0.062866 | 0.062866 | 0.0 | 3.33 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.06 Other | | 0.1715 | | | 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: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 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 : 1781669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781669 -1321.5414 -1321.5414 63.528075 -97.402333 77.349804 210.63676 -1321.5414 0 1781700 -1321.5414 -1321.5414 -3.1709215 -3.5134857 2.7855882 -8.7848672 -1321.5414 0 1781800 -1321.5414 -1321.5414 -0.0026237572 -0.092387473 0.12514974 -0.040633543 -1321.5414 0 1781900 -1321.5414 -1321.5414 0.0059955303 -0.0078132168 0.0099891269 0.015810681 -1321.5414 0 1782000 -1321.5414 -1321.5414 -0.0037864184 -0.0030333609 -0.0046525548 -0.0036733396 -1321.5414 0 1782100 -1321.5414 -1321.5414 2.1876285e-06 3.321011e-06 9.2800416e-07 2.3138704e-06 -1321.5414 0 1782200 -1321.5414 -1321.5414 -1.1903056e-08 -3.5411399e-08 -2.6549613e-08 2.6251845e-08 -1321.5414 0 1782207 -1321.5414 -1321.5414 -1.5112441e-07 -3.3952464e-07 -8.328311e-08 -3.0565474e-08 -1321.5414 0 Loop time of 1.13038 on 1 procs for 538 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 = -1321.541378 -1321.54140802 -1321.54140802 Force two-norm initial, final = 0.258084 3.59955e-10 Force max component initial, final = 0.213329 3.43868e-10 Final line search alpha, max atom move = 1 3.43868e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91213 | 0.91213 | 0.91213 | 0.0 | 80.69 Neigh | 0.028193 | 0.028193 | 0.028193 | 0.0 | 2.49 Comm | 0.042242 | 0.042242 | 0.042242 | 0.0 | 3.74 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.06 Other | | 0.147 | | | 13.01 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782207 -1321.6431 -1321.6431 -510.69753 345.18516 -518.11347 -1359.1643 -1321.6431 0 1782300 -1321.6442 -1321.6442 -13.161286 0.74942431 -5.0217628 -35.21152 -1321.6442 0 1782400 -1321.6442 -1321.6442 -1.6270637 -1.6817994 -2.716403 -0.48298875 -1321.6442 0 1782500 -1321.6442 -1321.6442 -0.79784519 0.86722557 -0.48167751 -2.7790836 -1321.6442 0 1782600 -1321.6442 -1321.6442 -0.67627367 -0.055736443 -1.6492873 -0.32379726 -1321.6442 0 1782700 -1321.6442 -1321.6442 -0.0034758896 0.013080318 -0.019928008 -0.0035799788 -1321.6442 0 1782800 -1321.6442 -1321.6442 0.0020959354 0.0026522441 0.0017670556 0.0018685063 -1321.6442 0 1782868 -1321.6442 -1321.6442 -5.9506369e-05 -6.7376846e-05 -4.8370195e-05 -6.2772064e-05 -1321.6442 0 Loop time of 1.52926 on 1 procs for 661 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.64312008 -1321.64422282 -1321.64422282 Force two-norm initial, final = 1.5716 1.70313e-07 Force max component initial, final = 1.37654 6.82336e-08 Final line search alpha, max atom move = 1 6.82336e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1054 | 1.1054 | 1.1054 | 0.0 | 72.28 Neigh | 0.17537 | 0.17537 | 0.17537 | 0.0 | 11.47 Comm | 0.081004 | 0.081004 | 0.081004 | 0.0 | 5.30 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.06 Other | | 0.1665 | | | 10.88 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: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782868 -1321.8565 -1321.8565 -1114.0401 732.96907 -1142.8075 -2932.2818 -1321.8565 0 1782900 -1321.8612 -1321.8612 -73.297521 -80.065848 -161.4945 21.66778 -1321.8612 0 1783000 -1321.8616 -1321.8616 47.993902 -5.0380021 70.391413 78.628296 -1321.8616 0 1783100 -1321.8616 -1321.8616 3.6554819 9.8615051 9.5833684 -8.4784276 -1321.8616 0 1783200 -1321.8616 -1321.8616 -0.8143769 -1.5230407 -2.9339725 2.0138825 -1321.8616 0 1783300 -1321.8616 -1321.8616 -0.24638717 -1.21835 0.78935792 -0.31016938 -1321.8616 0 1783390 -1321.8616 -1321.8616 -0.075797453 -0.263988 0.18154922 -0.14495358 -1321.8616 0 Loop time of 1.44082 on 1 procs for 522 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.85652776 -1321.86157919 -1321.86157919 Force two-norm initial, final = 3.39128 0.000409822 Force max component initial, final = 2.96962 0.000267308 Final line search alpha, max atom move = 1 0.000267308 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97423 | 0.97423 | 0.97423 | 0.0 | 67.62 Neigh | 0.31344 | 0.31344 | 0.31344 | 0.0 | 21.75 Comm | 0.043838 | 0.043838 | 0.043838 | 0.0 | 3.04 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.05 Other | | 0.1085 | | | 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: 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 = 184 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 : 1783390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783390 -1322.1734 -1322.1734 -1547.9169 1202.6134 -1696.2015 -4150.1626 -1322.1734 0 1783400 -1322.1814 -1322.1814 -2701.6417 -583.26102 -2931.311 -4590.3529 -1322.1814 0 1783500 -1322.1841 -1322.1841 -68.371542 -106.75014 -1.5037538 -96.860729 -1322.1841 0 1783600 -1322.1842 -1322.1842 -13.235887 -16.408896 -27.378133 4.0793697 -1322.1842 0 1783700 -1322.1842 -1322.1842 -2.5280006 -6.3118422 3.4663781 -4.7385378 -1322.1842 0 1783800 -1322.1842 -1322.1842 -0.0012379336 0.10966125 -0.031399293 -0.081975761 -1322.1842 0 1783900 -1322.1842 -1322.1842 -0.0031683383 0.0027022532 -0.02386342 0.011656153 -1322.1842 0 1784000 -1322.1842 -1322.1842 0.0034616185 0.0049795273 0.0031369666 0.0022683616 -1322.1842 0 1784100 -1322.1842 -1322.1842 3.2869543e-05 0.00048663795 0.0016765031 -0.0020645325 -1322.1842 0 1784200 -1322.1842 -1322.1842 2.1860286e-07 4.7000611e-06 -6.011291e-06 1.9670384e-06 -1322.1842 0 1784233 -1322.1842 -1322.1842 -1.0454313e-08 -2.4439219e-08 1.2821313e-08 -1.9745034e-08 -1322.1842 0 Loop time of 2.13778 on 1 procs for 843 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 = -1322.17343751 -1322.18421106 -1322.18421106 Force two-norm initial, final = 4.87741 1.22886e-10 Force max component initial, final = 4.20251 3.82251e-11 Final line search alpha, max atom move = 1 3.82251e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6621 | 1.6621 | 1.6621 | 0.0 | 77.75 Neigh | 0.20272 | 0.20272 | 0.20272 | 0.0 | 9.48 Comm | 0.082248 | 0.082248 | 0.082248 | 0.0 | 3.85 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.05 Other | | 0.1893 | | | 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: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 1784233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784233 -1322.5739 -1322.5739 -1952.2989 1583.5084 -2264.2354 -5176.1699 -1322.5739 0 1784300 -1322.5906 -1322.5906 -10.168951 -30.966277 -28.129015 28.588438 -1322.5906 0 1784400 -1322.591 -1322.591 -9.5305586 -38.189213 22.168076 -12.570539 -1322.591 0 1784500 -1322.591 -1322.591 -4.4938938 -7.3871583 -3.0349594 -3.0595635 -1322.591 0 1784600 -1322.591 -1322.591 -0.63842358 0.068901616 -2.9389937 0.95482134 -1322.591 0 1784700 -1322.591 -1322.591 0.13405081 0.34251123 -0.4079276 0.46756879 -1322.591 0 1784800 -1322.591 -1322.591 0.083795505 0.2053289 0.043990299 0.002067313 -1322.591 0 1784900 -1322.591 -1322.591 0.11174846 0.23336028 -0.18939554 0.29128065 -1322.591 0 1785000 -1322.591 -1322.591 0.033000404 0.02928635 0.056305985 0.013408878 -1322.591 0 1785100 -1322.591 -1322.591 0.0036285031 0.0030438344 0.0037853916 0.0040562834 -1322.591 0 1785171 -1322.591 -1322.591 -0.00083392373 -7.5944947e-05 -0.0032529741 0.0008271479 -1322.591 0 Loop time of 2.73835 on 1 procs for 938 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.57391362 -1322.59098698 -1322.59098698 Force two-norm initial, final = 6.1599 9.79623e-06 Force max component initial, final = 5.2406 3.29299e-06 Final line search alpha, max atom move = 1 3.29299e-06 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9498 | 1.9498 | 1.9498 | 0.0 | 71.20 Neigh | 0.40913 | 0.40913 | 0.40913 | 0.0 | 14.94 Comm | 0.11754 | 0.11754 | 0.11754 | 0.0 | 4.29 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.04 Other | | 0.2605 | | | 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: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 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 : 1785171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785171 -1323.0238 -1323.0238 -2196.1697 2024.0506 -2802.6871 -5809.8726 -1323.0238 0 1785200 -1323.0437 -1323.0437 -80.619657 -112.11356 -106.77413 -22.971281 -1323.0437 0 1785300 -1323.0454 -1323.0454 241.47693 455.97432 280.15586 -11.699397 -1323.0454 0 1785400 -1323.0454 -1323.0454 2.8189976 1.0299954 3.763136 3.6638615 -1323.0454 0 1785500 -1323.0454 -1323.0454 -1.6951251 0.67994986 -0.71584834 -5.0494768 -1323.0454 0 1785600 -1323.0454 -1323.0454 0.52264902 0.61494627 1.0080807 -0.055079915 -1323.0454 0 1785700 -1323.0454 -1323.0454 -0.20743073 0.040712319 -0.15129765 -0.51170687 -1323.0454 0 1785800 -1323.0454 -1323.0454 0.30629913 0.88639184 0.16020733 -0.12770177 -1323.0454 0 1785900 -1323.0454 -1323.0454 -0.14747282 -0.58854801 -0.72514207 0.87127161 -1323.0454 0 1785913 -1323.0454 -1323.0454 0.087894671 0.054141427 0.093012364 0.11653022 -1323.0454 0 Loop time of 1.82197 on 1 procs for 742 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.023845 -1323.04540173 -1323.04540173 Force two-norm initial, final = 7.07893 0.000195826 Force max component initial, final = 5.88099 0.000117963 Final line search alpha, max atom move = 1 0.000117963 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1913 | 1.1913 | 1.1913 | 0.0 | 65.38 Neigh | 0.34395 | 0.34395 | 0.34395 | 0.0 | 18.88 Comm | 0.08443 | 0.08443 | 0.08443 | 0.0 | 4.63 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.05 Other | | 0.2012 | | | 11.04 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: 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 = 190 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 : 1785913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785913 -1323.4655 -1323.4655 -2081.2472 2522.7119 -3274.819 -5491.6345 -1323.4655 0 1786000 -1323.4853 -1323.4853 -57.143744 -233.69155 -264.55489 326.81522 -1323.4853 0 1786100 -1323.4856 -1323.4856 -1.6617932 2.6058204 -4.7974232 -2.7937769 -1323.4856 0 1786200 -1323.4856 -1323.4856 -10.830304 -18.026526 2.4196891 -16.884074 -1323.4856 0 1786300 -1323.4856 -1323.4856 -6.0586233 -2.7477665 -5.9149364 -9.5131671 -1323.4856 0 1786400 -1323.4856 -1323.4856 -0.01024403 0.15814658 -0.14498266 -0.043896006 -1323.4856 0 1786500 -1323.4856 -1323.4856 0.0066800402 -0.0071823295 0.0097513614 0.017471089 -1323.4856 0 1786600 -1323.4856 -1323.4856 0.0047851292 0.007314888 0.0047802619 0.0022602376 -1323.4856 0 1786700 -1323.4856 -1323.4856 -7.8845629e-06 -1.5105854e-06 -4.6541408e-06 -1.7488963e-05 -1323.4856 0 1786727 -1323.4856 -1323.4856 -2.7275987e-08 6.7575435e-08 -2.9168477e-09 -1.4648655e-07 -1323.4856 0 Loop time of 2.05084 on 1 procs for 814 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 = -1323.46552386 -1323.48556901 -1323.48556901 Force two-norm initial, final = 7.1733 4.77983e-10 Force max component initial, final = 5.55757 1.48254e-10 Final line search alpha, max atom move = 1 1.48254e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4557 | 1.4557 | 1.4557 | 0.0 | 70.98 Neigh | 0.3095 | 0.3095 | 0.3095 | 0.0 | 15.09 Comm | 0.07672 | 0.07672 | 0.07672 | 0.0 | 3.74 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.05 Other | | 0.2076 | | | 10.12 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 = 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 : 1786727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786727 -1323.8047 -1323.8047 -1569.0774 3038.1443 -3603.3187 -4142.0579 -1323.8047 0 1786800 -1323.8164 -1323.8164 -283.58644 -191.38029 -193.91337 -465.46567 -1323.8164 0 1786900 -1323.8166 -1323.8166 -1.6619235 -2.7921349 -1.4071198 -0.78651573 -1323.8166 0 1787000 -1323.8166 -1323.8166 0.33660882 0.35172133 0.32955892 0.32854619 -1323.8166 0 1787100 -1323.8166 -1323.8166 0.11819887 -0.16350724 0.46932256 0.048781274 -1323.8166 0 1787200 -1323.8166 -1323.8166 0.06748011 0.040623444 -0.025048989 0.18686587 -1323.8166 0 1787270 -1323.8166 -1323.8166 0.0047688589 0.0011798081 0.010611514 0.0025152549 -1323.8166 0 Loop time of 1.88178 on 1 procs for 543 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.80474776 -1323.81664303 -1323.81664303 Force two-norm initial, final = 6.48654 1.7777e-05 Force max component initial, final = 4.19091 1.07372e-05 Final line search alpha, max atom move = 1 1.07372e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2769 | 1.2769 | 1.2769 | 0.0 | 67.85 Neigh | 0.38454 | 0.38454 | 0.38454 | 0.0 | 20.43 Comm | 0.041926 | 0.041926 | 0.041926 | 0.0 | 2.23 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.04 Other | | 0.1776 | | | 9.44 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 = 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 : 1787270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787270 -1323.9187 -1323.9187 -492.92273 3534.1186 -3690.7323 -1322.1545 -1323.9187 0 1787300 -1323.9207 -1323.9207 -72.547748 -119.7461 -23.234847 -74.662298 -1323.9207 0 1787400 -1323.9208 -1323.9208 -16.301481 9.0234037 -27.026562 -30.901284 -1323.9208 0 1787500 -1323.9208 -1323.9208 0.99513985 3.0644725 1.4890536 -1.5681066 -1323.9208 0 1787600 -1323.9208 -1323.9208 -0.0090638729 0.32841401 -0.27699992 -0.078605711 -1323.9208 0 1787700 -1323.9208 -1323.9208 -0.074161353 0.23340558 -0.20443935 -0.25145029 -1323.9208 0 1787758 -1323.9208 -1323.9208 -0.013188121 -0.025786195 0.0079274912 -0.02170566 -1323.9208 0 Loop time of 1.38208 on 1 procs for 488 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 = -1323.91865644 -1323.92075975 -1323.92075975 Force two-norm initial, final = 5.35668 3.70953e-05 Force max component initial, final = 3.73368 2.60778e-05 Final line search alpha, max atom move = 1 2.60778e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98187 | 0.98187 | 0.98187 | 0.0 | 71.04 Neigh | 0.2131 | 0.2131 | 0.2131 | 0.0 | 15.42 Comm | 0.079522 | 0.079522 | 0.079522 | 0.0 | 5.75 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.05 Other | | 0.1068 | | | 7.73 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 = 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 : 1787758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787758 -1323.6879 -1323.6879 1125.4055 3827.3439 -3463.6846 3012.5571 -1323.6879 0 1787800 -1323.694 -1323.694 13.745537 78.867122 40.880385 -78.510898 -1323.694 0 1787900 -1323.6943 -1323.6943 -0.26548206 1.1225415 -1.0599165 -0.85907113 -1323.6943 0 1788000 -1323.6943 -1323.6943 0.97208102 1.1131235 0.93489297 0.86822658 -1323.6943 0 1788100 -1323.6943 -1323.6943 0.33655685 0.54130474 0.076326327 0.39203949 -1323.6943 0 1788200 -1323.6943 -1323.6943 0.36870679 0.31918553 -0.19572145 0.9826563 -1323.6943 0 1788247 -1323.6943 -1323.6943 0.0021474521 0.013140039 0.0050674895 -0.011765172 -1323.6943 0 Loop time of 1.55299 on 1 procs for 489 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.68786983 -1323.6943079 -1323.6943079 Force two-norm initial, final = 6.12402 6.81204e-05 Force max component initial, final = 3.8717 1.54127e-05 Final line search alpha, max atom move = 1 1.54127e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1231 | 1.1231 | 1.1231 | 0.0 | 72.32 Neigh | 0.26698 | 0.26698 | 0.26698 | 0.0 | 17.19 Comm | 0.039651 | 0.039651 | 0.039651 | 0.0 | 2.55 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.04 Other | | 0.1225 | | | 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: 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 = 123 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788247 -1323.0641 -1323.0641 3047.2681 3793.0335 -2910.9556 8259.7263 -1323.0641 0 1788300 -1323.1027 -1323.1027 -155.40845 -167.06832 -124.17592 -174.9811 -1323.1027 0 1788400 -1323.1038 -1323.1038 1.5765126 -3.7592039 10.400976 -1.9122346 -1323.1038 0 1788500 -1323.1038 -1323.1038 -15.889637 -8.193272 -14.089182 -25.386457 -1323.1038 0 1788600 -1323.1038 -1323.1038 8.7492711 0.6119571 16.064548 9.5713084 -1323.1038 0 1788700 -1323.1038 -1323.1038 1.4819547 1.2714795 1.6783111 1.4960737 -1323.1038 0 1788800 -1323.1038 -1323.1038 0.26936937 0.65031087 -0.60741984 0.76521707 -1323.1038 0 1788900 -1323.1038 -1323.1038 0.001887689 -0.002851336 -0.0020322951 0.010546698 -1323.1038 0 1789000 -1323.1038 -1323.1038 -2.6167915e-05 -2.5408387e-05 -2.6621186e-05 -2.647417e-05 -1323.1038 0 1789100 -1323.1038 -1323.1038 2.5832088e-08 2.9257309e-08 4.1743432e-08 6.4955229e-09 -1323.1038 0 1789125 -1323.1038 -1323.1038 -4.6885888e-08 -1.7477144e-07 -8.4391928e-08 1.185057e-07 -1323.1038 0 Loop time of 2.31817 on 1 procs for 878 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.06410699 -1323.10381984 -1323.10381984 Force two-norm initial, final = 10.0158 2.31607e-10 Force max component initial, final = 8.35631 1.7684e-10 Final line search alpha, max atom move = 1 1.7684e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7506 | 1.7506 | 1.7506 | 0.0 | 75.52 Neigh | 0.26708 | 0.26708 | 0.26708 | 0.0 | 11.52 Comm | 0.079328 | 0.079328 | 0.079328 | 0.0 | 3.42 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.05 Other | | 0.2197 | | | 9.48 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: 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 = 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 : 1789125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789125 -1322.1174 -1322.1174 4774.1908 3309.1235 -2188.8171 13202.266 -1322.1174 0 1789200 -1322.21 -1322.21 93.658112 47.896434 369.1742 -136.0963 -1322.21 0 1789300 -1322.2115 -1322.2115 -89.620089 -59.453066 -34.980913 -174.42629 -1322.2115 0 1789400 -1322.2115 -1322.2115 -1.8466083 -24.36096 2.3107563 16.510379 -1322.2115 0 1789500 -1322.2115 -1322.2115 1.4316632 0.97414039 1.4589557 1.8618937 -1322.2115 0 1789600 -1322.2115 -1322.2115 -0.0040462435 0.028368515 -0.10752198 0.067014735 -1322.2115 0 1789700 -1322.2115 -1322.2115 -0.20133049 -0.038275209 -0.17982711 -0.38588916 -1322.2115 0 1789800 -1322.2115 -1322.2115 -0.012273897 0.10867985 0.0045171045 -0.15001864 -1322.2115 0 1789900 -1322.2115 -1322.2115 -0.00046783932 -0.00074163959 -0.00063270774 -2.9170637e-05 -1322.2115 0 1790000 -1322.2115 -1322.2115 -2.2854917e-06 -2.52693e-05 1.3150604e-05 5.2622206e-06 -1322.2115 0 1790055 -1322.2115 -1322.2115 3.7184887e-07 4.5174287e-07 5.0145547e-07 1.6234826e-07 -1322.2115 0 Loop time of 2.83514 on 1 procs for 930 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.11742624 -1322.2115156 -1322.2115156 Force two-norm initial, final = 14.5741 8.71914e-10 Force max component initial, final = 13.3603 5.07753e-10 Final line search alpha, max atom move = 1 5.07753e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0374 | 2.0374 | 2.0374 | 0.0 | 71.86 Neigh | 0.4491 | 0.4491 | 0.4491 | 0.0 | 15.84 Comm | 0.13171 | 0.13171 | 0.13171 | 0.0 | 4.65 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.04 Other | | 0.2155 | | | 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: 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 = 240 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 : 1790055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790055 -1320.9978 -1320.9978 5942.6971 2500.5416 -1479.5484 16807.098 -1320.9978 0 1790100 -1321.1327 -1321.1327 -562.92579 -664.10341 -259.61669 -765.05728 -1321.1327 0 1790200 -1321.1396 -1321.1396 -778.10943 -759.42585 -1184.4299 -390.47257 -1321.1396 0 1790300 -1321.1398 -1321.1398 -2.9150373 -3.0365866 -3.7272048 -1.9813205 -1321.1398 0 1790400 -1321.1398 -1321.1398 -2.0522086 -2.1151034 -1.2253269 -2.8161956 -1321.1398 0 1790500 -1321.1398 -1321.1398 -3.6960888 -3.4625546 -3.4712266 -4.1544851 -1321.1398 0 1790600 -1321.1398 -1321.1398 0.71422158 -2.0806912 3.1039268 1.1194291 -1321.1398 0 1790700 -1321.1398 -1321.1398 0.011809606 -0.28097541 0.18478398 0.13162024 -1321.1398 0 1790711 -1321.1398 -1321.1398 0.0086002971 -0.11203307 0.22913463 -0.091300671 -1321.1398 0 Loop time of 2.28787 on 1 procs for 656 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.99777131 -1321.1398289 -1321.1398289 Force two-norm initial, final = 18.0531 0.000282763 Force max component initial, final = 17.0158 0.000232122 Final line search alpha, max atom move = 1 0.000232122 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.607 | 1.607 | 1.607 | 0.0 | 70.24 Neigh | 0.38577 | 0.38577 | 0.38577 | 0.0 | 16.86 Comm | 0.11461 | 0.11461 | 0.11461 | 0.0 | 5.01 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.04 Other | | 0.1795 | | | 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: 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 = 224 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 : 1790711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790711 -1319.8464 -1319.8464 6401.8151 1633.3123 -903.01619 18475.149 -1319.8464 0 1790800 -1320.0091 -1320.0091 -1083.5457 -431.40452 -1372.6044 -1446.6282 -1320.0091 0 1790900 -1320.0113 -1320.0113 2.2975019 29.299166 6.9726406 -29.379301 -1320.0113 0 1791000 -1320.0113 -1320.0113 -11.940437 -11.805928 -16.198838 -7.8165441 -1320.0113 0 1791100 -1320.0113 -1320.0113 -0.89866867 -2.8148515 -0.069654256 0.1884997 -1320.0113 0 1791200 -1320.0113 -1320.0113 0.53498959 -0.043230121 1.1710731 0.47712576 -1320.0113 0 1791300 -1320.0113 -1320.0113 -0.026745301 -0.1745268 -0.086698776 0.18098968 -1320.0113 0 1791400 -1320.0113 -1320.0113 0.015092851 0.0087948644 0.0053516186 0.031132069 -1320.0113 0 1791409 -1320.0113 -1320.0113 0.00071825731 -0.0012110557 -3.0622216e-05 0.0033964498 -1320.0113 0 Loop time of 1.8837 on 1 procs for 698 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.84643492 -1320.01132101 -1320.01132101 Force two-norm initial, final = 19.6545 8.51586e-06 Force max component initial, final = 18.715 3.44022e-06 Final line search alpha, max atom move = 1 3.44022e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3903 | 1.3903 | 1.3903 | 0.0 | 73.81 Neigh | 0.28111 | 0.28111 | 0.28111 | 0.0 | 14.92 Comm | 0.085263 | 0.085263 | 0.085263 | 0.0 | 4.53 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.05 Other | | 0.126 | | | 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: 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 : 1791409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791409 -1318.7549 -1318.7549 6192.3098 686.5573 -526.00457 18416.377 -1318.7549 0 1791500 -1318.9153 -1318.9153 -188.47387 -272.9755 -257.27898 -35.167119 -1318.9153 0 1791600 -1318.9161 -1318.9161 127.35758 241.35918 -81.545245 222.25879 -1318.9161 0 1791700 -1318.9163 -1318.9163 -2.7476259 -6.7949427 -2.6191824 1.1712474 -1318.9163 0 1791800 -1318.9163 -1318.9163 -5.2052796 -3.442733 -9.1837182 -2.9893877 -1318.9163 0 1791882 -1318.9163 -1318.9163 0.1213765 0.129994 0.12342896 0.11070653 -1318.9163 0 Loop time of 1.12546 on 1 procs for 473 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 = -1318.75491827 -1318.91625596 -1318.91625596 Force two-norm initial, final = 19.5151 0.000330288 Force max component initial, final = 18.6673 0.000131865 Final line search alpha, max atom move = 1 0.000131865 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69244 | 0.69244 | 0.69244 | 0.0 | 61.52 Neigh | 0.29735 | 0.29735 | 0.29735 | 0.0 | 26.42 Comm | 0.050654 | 0.050654 | 0.050654 | 0.0 | 4.50 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.06 Other | | 0.08429 | | | 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: 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 = 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 : 1791882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791882 -1317.7634 -1317.7634 5765.9254 73.648151 -244.02131 17468.149 -1317.7634 0 1791900 -1317.8876 -1317.8876 -4351.5771 -6679.2376 -3614.6345 -2760.8593 -1317.8876 0 1792000 -1317.9049 -1317.9049 -305.70832 -443.69255 -566.99029 93.557869 -1317.9049 0 1792100 -1317.9063 -1317.9063 0.33829081 23.151711 -17.302486 -4.8343521 -1317.9063 0 1792200 -1317.9063 -1317.9063 -2.6109628 -4.6692716 -0.36662312 -2.7969936 -1317.9063 0 1792300 -1317.9063 -1317.9063 -2.9575696 -9.510216 1.7796003 -1.142093 -1317.9063 0 1792400 -1317.9063 -1317.9063 -0.37300301 -0.63356506 -0.48974371 0.0042997416 -1317.9063 0 1792500 -1317.9063 -1317.9063 -0.542569 -0.98150346 -0.15212264 -0.4940809 -1317.9063 0 1792600 -1317.9063 -1317.9063 -0.04601494 -0.0028529589 0.23803629 -0.37322815 -1317.9063 0 1792700 -1317.9063 -1317.9063 -0.066874048 0.089073942 -0.22818425 -0.061511833 -1317.9063 0 1792800 -1317.9063 -1317.9063 0.033963441 -0.18366764 0.41484822 -0.12929026 -1317.9063 0 1792900 -1317.9063 -1317.9063 -0.028378959 0.18825167 -0.16362032 -0.10976822 -1317.9063 0 1793000 -1317.9063 -1317.9063 -0.059942791 -0.073497898 -0.030292427 -0.076038049 -1317.9063 0 1793100 -1317.9063 -1317.9063 -0.025118754 -0.024736205 -0.038366613 -0.012253444 -1317.9063 0 1793200 -1317.9063 -1317.9063 -0.014900245 0.033066286 -0.041981137 -0.035785884 -1317.9063 0 1793300 -1317.9063 -1317.9063 -8.7130098e-05 -0.00078739872 0.00092626535 -0.00040025693 -1317.9063 0 1793400 -1317.9063 -1317.9063 -0.00031332491 -0.00027996167 -0.00030905418 -0.00035095889 -1317.9063 0 1793500 -1317.9063 -1317.9063 3.2010201e-07 -5.8758847e-07 1.0354395e-06 5.1245497e-07 -1317.9063 0 1793516 -1317.9063 -1317.9063 8.428739e-07 1.0185405e-06 6.751113e-07 8.3496987e-07 -1317.9063 0 Loop time of 3.23398 on 1 procs for 1634 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 = -1317.76339662 -1317.90629964 -1317.90629964 Force two-norm initial, final = 18.4784 1.50556e-09 Force max component initial, final = 17.7174 1.03383e-09 Final line search alpha, max atom move = 1 1.03383e-09 Iterations, force evaluations = 1634 3268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4089 | 2.4089 | 2.4089 | 0.0 | 74.49 Neigh | 0.36015 | 0.36015 | 0.36015 | 0.0 | 11.14 Comm | 0.17479 | 0.17479 | 0.17479 | 0.0 | 5.40 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.01 Modify | 0.0019886 | 0.0019886 | 0.0019886 | 0.0 | 0.06 Other | | 0.2877 | | | 8.90 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: 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 = 233 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 : 1793516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793516 -1316.8889 -1316.8889 5239.905 -168.72789 -100.87153 15989.314 -1316.8889 0 1793600 -1317.0064 -1317.0064 -9.1906722 -567.89423 169.54227 370.77995 -1317.0064 0 1793700 -1317.0073 -1317.0073 14.712646 68.178068 -29.204355 5.1642246 -1317.0073 0 1793800 -1317.0074 -1317.0074 -5.7811252 -7.0947262 -6.998303 -3.2503465 -1317.0074 0 1793900 -1317.0074 -1317.0074 0.38906536 1.5868462 -0.54383559 0.12418552 -1317.0074 0 1794000 -1317.0074 -1317.0074 0.65418301 2.483756 -3.6250546 3.1038476 -1317.0074 0 1794100 -1317.0074 -1317.0074 -0.04609732 -0.032264429 -0.03316903 -0.072858502 -1317.0074 0 1794200 -1317.0074 -1317.0074 -0.16191333 -0.13205827 -0.21135039 -0.14233133 -1317.0074 0 1794263 -1317.0074 -1317.0074 -0.053923883 -0.0024281145 -0.050597146 -0.10874639 -1317.0074 0 Loop time of 1.79726 on 1 procs for 747 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.8888724 -1317.00735669 -1317.00735669 Force two-norm initial, final = 16.8962 0.000127132 Force max component initial, final = 16.2275 0.000110364 Final line search alpha, max atom move = 1 0.000110364 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.28 | 1.28 | 1.28 | 0.0 | 71.22 Neigh | 0.31863 | 0.31863 | 0.31863 | 0.0 | 17.73 Comm | 0.05403 | 0.05403 | 0.05403 | 0.0 | 3.01 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.05 Other | | 0.1435 | | | 7.99 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: 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 = 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 : 1794263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794263 -1316.1359 -1316.1359 4567.8121 -436.53466 -35.811214 14175.782 -1316.1359 0 1794300 -1316.2232 -1316.2232 -122.88316 93.773187 -197.21992 -265.20274 -1316.2232 0 1794400 -1316.2285 -1316.2285 55.396526 22.453076 99.552051 44.184453 -1316.2285 0 1794500 -1316.2285 -1316.2285 14.936327 15.050197 13.575443 16.18334 -1316.2285 0 1794600 -1316.2286 -1316.2286 -0.76354502 -0.38471188 -1.7048779 -0.20104532 -1316.2286 0 1794700 -1316.2286 -1316.2286 -0.11460365 -0.20236099 0.21695874 -0.3584087 -1316.2286 0 1794728 -1316.2286 -1316.2286 -0.01682962 0.085532428 0.0064602761 -0.14248157 -1316.2286 0 Loop time of 1.15114 on 1 procs for 465 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.1359053 -1316.22855102 -1316.22855102 Force two-norm initial, final = 14.9716 0.000169962 Force max component initial, final = 14.3954 0.000144687 Final line search alpha, max atom move = 1 0.000144687 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70665 | 0.70665 | 0.70665 | 0.0 | 61.39 Neigh | 0.32199 | 0.32199 | 0.32199 | 0.0 | 27.97 Comm | 0.041508 | 0.041508 | 0.041508 | 0.0 | 3.61 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.06 Other | | 0.08021 | | | 6.97 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: 59710 ave 59710 max 59710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59710 Ave neighs/atom = 514.741 Neighbor list builds = 213 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 : 1794728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794728 -1315.4999 -1315.4999 3825.9822 -613.09966 10.415611 12080.631 -1315.4999 0 1794800 -1315.567 -1315.567 320.2505 -1093.4446 1275.6787 778.51739 -1315.567 0 1794900 -1315.5683 -1315.5683 -22.5777 -41.109523 2.3767327 -29.000309 -1315.5683 0 1795000 -1315.5683 -1315.5683 14.250079 2.0303242 20.840449 19.879463 -1315.5683 0 1795100 -1315.5683 -1315.5683 0.26670669 0.60183736 -0.23157266 0.42985537 -1315.5683 0 1795200 -1315.5683 -1315.5683 0.15389524 0.73224156 -0.13351965 -0.13703619 -1315.5683 0 1795300 -1315.5683 -1315.5683 -0.025712619 -0.023349317 0.038525919 -0.092314458 -1315.5683 0 1795400 -1315.5683 -1315.5683 -3.8764133e-05 -0.0041615738 -0.0054016098 0.0094468912 -1315.5683 0 1795500 -1315.5683 -1315.5683 3.4091425e-08 9.7770154e-07 -6.24675e-07 -2.5075226e-07 -1315.5683 0 1795540 -1315.5683 -1315.5683 -3.4423019e-08 3.8633088e-08 4.3336e-08 -1.8523814e-07 -1315.5683 0 Loop time of 2.5125 on 1 procs for 812 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.4998625 -1315.56829989 -1315.56829989 Force two-norm initial, final = 12.7684 2.15073e-10 Force max component initial, final = 12.2743 1.88207e-10 Final line search alpha, max atom move = 1 1.88207e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9268 | 1.9268 | 1.9268 | 0.0 | 76.69 Neigh | 0.36407 | 0.36407 | 0.36407 | 0.0 | 14.49 Comm | 0.054884 | 0.054884 | 0.054884 | 0.0 | 2.18 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.04 Other | | 0.1655 | | | 6.59 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: 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 = 193 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 : 1795540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795540 -1314.9731 -1314.9731 3161.6834 -641.4684 39.435963 10087.083 -1314.9731 0 1795600 -1315.0197 -1315.0197 397.01632 860.21142 171.5088 159.32875 -1315.0197 0 1795700 -1315.0212 -1315.0212 -16.377008 -44.561766 -0.54135646 -4.0279016 -1315.0212 0 1795800 -1315.0213 -1315.0213 -15.39356 -14.642619 -22.843516 -8.694546 -1315.0213 0 1795900 -1315.0213 -1315.0213 2.4526021 5.8948153 -0.18590325 1.6488943 -1315.0213 0 1796000 -1315.0213 -1315.0213 0.018782591 0.039366297 -0.42912375 0.44610522 -1315.0213 0 1796100 -1315.0213 -1315.0213 0.37291726 0.38873477 1.0102486 -0.2802316 -1315.0213 0 1796200 -1315.0213 -1315.0213 0.023897394 0.20758732 0.3567721 -0.49266723 -1315.0213 0 1796300 -1315.0213 -1315.0213 -0.0064896905 -0.010764784 -0.0048190566 -0.003885231 -1315.0213 0 1796336 -1315.0213 -1315.0213 0.035057886 -0.011265473 0.057693458 0.058745673 -1315.0213 0 Loop time of 2.35656 on 1 procs for 796 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.97312318 -1315.02132411 -1315.02132411 Force two-norm initial, final = 10.6646 8.63516e-05 Force max component initial, final = 10.2536 5.97154e-05 Final line search alpha, max atom move = 1 5.97154e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7006 | 1.7006 | 1.7006 | 0.0 | 72.16 Neigh | 0.27444 | 0.27444 | 0.27444 | 0.0 | 11.65 Comm | 0.13675 | 0.13675 | 0.13675 | 0.0 | 5.80 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.04 Other | | 0.2436 | | | 10.34 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: 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 = 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 : 1796336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796336 -1314.5504 -1314.5504 2476.6295 -684.68195 7.6183734 8106.9522 -1314.5504 0 1796400 -1314.5813 -1314.5813 263.06807 510.41176 91.12977 187.66267 -1314.5813 0 1796500 -1314.582 -1314.582 5.3300726 2.7796529 5.0403731 8.1701919 -1314.582 0 1796600 -1314.582 -1314.582 -2.0181891 3.4085722 -5.2137682 -4.2493714 -1314.582 0 1796700 -1314.582 -1314.582 0.31156824 0.20466482 0.26698986 0.46305005 -1314.582 0 1796800 -1314.582 -1314.582 0.38434471 0.18075874 0.51467036 0.45760505 -1314.582 0 1796836 -1314.582 -1314.582 0.1230644 -0.072556353 0.35234722 0.089402327 -1314.582 0 Loop time of 1.69082 on 1 procs for 500 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.55039775 -1314.58202378 -1314.58202378 Force two-norm initial, final = 8.58239 0.000413781 Force max component initial, final = 8.24403 0.000358408 Final line search alpha, max atom move = 1 0.000358408 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1416 | 1.1416 | 1.1416 | 0.0 | 67.52 Neigh | 0.32786 | 0.32786 | 0.32786 | 0.0 | 19.39 Comm | 0.10156 | 0.10156 | 0.10156 | 0.0 | 6.01 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.04 Other | | 0.119 | | | 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: 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 = 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 : 1796836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796836 -1314.2252 -1314.2252 1933.6118 -490.78443 30.241136 6261.3786 -1314.2252 0 1796900 -1314.2437 -1314.2437 -30.248339 -32.561908 -62.716659 4.5335489 -1314.2437 0 1797000 -1314.2443 -1314.2443 -17.474425 -31.008027 3.9779272 -25.393174 -1314.2443 0 1797100 -1314.2443 -1314.2443 0.18157409 1.068934 -10.748203 10.223991 -1314.2443 0 1797200 -1314.2443 -1314.2443 -0.20637137 -0.074533503 -0.30766771 -0.23691289 -1314.2443 0 1797300 -1314.2443 -1314.2443 -0.0094640178 -0.01418216 -0.0091336738 -0.0050762196 -1314.2443 0 1797384 -1314.2443 -1314.2443 0.00029123464 0.0018410582 4.6827571e-05 -0.0010141819 -1314.2443 0 Loop time of 1.85351 on 1 procs for 548 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 = -1314.2252486 -1314.24431755 -1314.24431755 Force two-norm initial, final = 6.62284 2.20693e-06 Force max component initial, final = 6.3693 1.87331e-06 Final line search alpha, max atom move = 1 1.87331e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3134 | 1.3134 | 1.3134 | 0.0 | 70.86 Neigh | 0.27594 | 0.27594 | 0.27594 | 0.0 | 14.89 Comm | 0.076757 | 0.076757 | 0.076757 | 0.0 | 4.14 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.04 Other | | 0.1865 | | | 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: 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 = 178 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 : 1797384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797384 -1313.9932 -1313.9932 1338.6668 -396.33679 3.442321 4408.895 -1313.9932 0 1797400 -1314.0015 -1314.0015 9.2842543 -36.32418 74.840004 -10.663062 -1314.0015 0 1797500 -1314.0029 -1314.0029 15.165209 5.9174036 22.003838 17.574386 -1314.0029 0 1797600 -1314.0029 -1314.0029 -3.0970342 -0.85468649 -4.62044 -3.8159761 -1314.0029 0 1797700 -1314.0029 -1314.0029 0.62839428 0.43199587 0.78941037 0.6637766 -1314.0029 0 1797800 -1314.0029 -1314.0029 -0.0048045721 -0.04582974 0.024858514 0.006557509 -1314.0029 0 1797900 -1314.0029 -1314.0029 0.001640243 0.0029804904 0.016079809 -0.01413957 -1314.0029 0 1798000 -1314.0029 -1314.0029 8.4928643e-06 -0.00017339174 5.8934547e-05 0.00013993578 -1314.0029 0 1798100 -1314.0029 -1314.0029 -1.0239232e-06 -7.4619036e-07 -1.203498e-06 -1.1220812e-06 -1314.0029 0 1798200 -1314.0029 -1314.0029 -3.374693e-08 -3.6958946e-08 -1.1042124e-08 -5.323972e-08 -1314.0029 0 1798201 -1314.0029 -1314.0029 1.3205828e-07 5.6220336e-08 1.1433361e-07 2.2562091e-07 -1314.0029 0 Loop time of 3.00112 on 1 procs for 817 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.99316313 -1314.0028964 -1314.0028964 Force two-norm initial, final = 4.66976 2.90785e-10 Force max component initial, final = 4.48605 2.2957e-10 Final line search alpha, max atom move = 1 2.2957e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1545 | 2.1545 | 2.1545 | 0.0 | 71.79 Neigh | 0.41228 | 0.41228 | 0.41228 | 0.0 | 13.74 Comm | 0.11943 | 0.11943 | 0.11943 | 0.0 | 3.98 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.04 Other | | 0.3136 | | | 10.45 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: 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 = 149 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 : 1798201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798201 -1313.8515 -1313.8515 801.48265 -282.3894 14.468742 2672.3686 -1313.8515 0 1798300 -1313.8552 -1313.8552 23.390461 12.254543 37.024397 20.892444 -1313.8552 0 1798400 -1313.8552 -1313.8552 21.81402 27.843479 5.236645 32.361937 -1313.8552 0 1798500 -1313.8552 -1313.8552 0.0012818344 0.12918909 -5.374721 5.2493774 -1313.8552 0 1798600 -1313.8552 -1313.8552 -0.48000508 -1.1516449 -1.163505 0.87513469 -1313.8552 0 1798700 -1313.8552 -1313.8552 -0.0042176564 -0.003234161 0.0045437915 -0.0139626 -1313.8552 0 1798800 -1313.8552 -1313.8552 -0.00090392673 -0.0022678511 0.003359105 -0.003803034 -1313.8552 0 1798861 -1313.8552 -1313.8552 -0.00026210416 3.6613459e-06 8.8489167e-05 -0.000878463 -1313.8552 0 Loop time of 2.39693 on 1 procs for 660 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.85152614 -1313.85519177 -1313.85519177 Force two-norm initial, final = 2.83549 1.34483e-06 Force max component initial, final = 2.71964 8.94003e-07 Final line search alpha, max atom move = 1 8.94003e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7946 | 1.7946 | 1.7946 | 0.0 | 74.87 Neigh | 0.34173 | 0.34173 | 0.34173 | 0.0 | 14.26 Comm | 0.067812 | 0.067812 | 0.067812 | 0.0 | 2.83 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.04 Other | | 0.1918 | | | 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: 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 = 122 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 : 1798861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798861 -1313.7971 -1313.7971 341.57896 -7.8781572 -29.488283 1062.1033 -1313.7971 0 1798900 -1313.7976 -1313.7976 -11.705852 5.1073102 -35.99428 -4.2305855 -1313.7976 0 1799000 -1313.7976 -1313.7976 -1.0454907 3.4541086 3.7853251 -10.375906 -1313.7976 0 1799100 -1313.7977 -1313.7977 0.66169401 3.6828354 -0.3592886 -1.3384647 -1313.7977 0 1799200 -1313.7977 -1313.7977 0.054130022 1.0925652 0.15137586 -1.081551 -1313.7977 0 1799300 -1313.7977 -1313.7977 0.041390236 0.17017043 -0.18143008 0.13543036 -1313.7977 0 1799396 -1313.7977 -1313.7977 0.012015129 -0.036758601 0.038515336 0.034288651 -1313.7977 0 Loop time of 2.02051 on 1 procs for 535 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.79708152 -1313.79765014 -1313.79765014 Force two-norm initial, final = 1.11947 6.55295e-05 Force max component initial, final = 1.08101 3.92028e-05 Final line search alpha, max atom move = 1 3.92028e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.463 | 1.463 | 1.463 | 0.0 | 72.41 Neigh | 0.23621 | 0.23621 | 0.23621 | 0.0 | 11.69 Comm | 0.09786 | 0.09786 | 0.09786 | 0.0 | 4.84 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.04 Other | | 0.2226 | | | 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: 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 = 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 : 1799396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799396 -1313.8296 -1313.8296 -197.48253 29.00495 -30.597652 -590.8549 -1313.8296 0 1799400 -1313.8297 -1313.8297 104.2035 256.51692 396.58728 -340.4937 -1313.8297 0 1799500 -1313.8298 -1313.8298 -7.4225824 0.10268042 -8.1194545 -14.250973 -1313.8298 0 1799600 -1313.8298 -1313.8298 0.26638542 -0.70687759 1.2723026 0.23373127 -1313.8298 0 1799700 -1313.8298 -1313.8298 -0.63703955 -1.3417181 -0.106232 -0.46316857 -1313.8298 0 1799800 -1313.8298 -1313.8298 -0.03037535 0.0083487348 -0.082964788 -0.016509998 -1313.8298 0 1799897 -1313.8298 -1313.8298 1.5075824e-05 6.1422443e-05 5.2485061e-06 -2.1443477e-05 -1313.8298 0 Loop time of 1.78991 on 1 procs for 501 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.82962183 -1313.82979926 -1313.82979926 Force two-norm initial, final = 0.623643 2.24831e-07 Force max component initial, final = 0.601402 6.25171e-08 Final line search alpha, max atom move = 1 6.25171e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3344 | 1.3344 | 1.3344 | 0.0 | 74.55 Neigh | 0.20398 | 0.20398 | 0.20398 | 0.0 | 11.40 Comm | 0.0342 | 0.0342 | 0.0342 | 0.0 | 1.91 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.04 Other | | 0.2165 | | | 12.09 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: 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 = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799897 -1313.9487 -1313.9487 -650.06031 199.35204 -25.482507 -2124.0505 -1313.9487 0 1799900 -1313.9491 -1313.9491 49.845823 -1313.9669 -599.35038 2062.8548 -1313.9491 0 1800000 -1313.9512 -1313.9512 134.99221 56.195463 175.16326 173.6179 -1313.9512 0 1800100 -1313.9512 -1313.9512 -1.6919418 0.96182588 -0.9785767 -5.0590745 -1313.9512 0 1800200 -1313.9512 -1313.9512 0.39553376 1.0472781 2.0946207 -1.9552974 -1313.9512 0 1800300 -1313.9512 -1313.9512 0.53449654 0.64386316 0.13698507 0.82264139 -1313.9512 0 1800400 -1313.9512 -1313.9512 -0.39910832 0.43381793 -0.92486358 -0.70627931 -1313.9512 0 1800449 -1313.9512 -1313.9512 -0.42608772 -0.35023986 -0.36228488 -0.56573841 -1313.9512 0 Loop time of 1.95184 on 1 procs for 552 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 = -1313.94873584 -1313.9511794 -1313.9511794 Force two-norm initial, final = 2.25108 0.000789818 Force max component initial, final = 2.16191 0.00057582 Final line search alpha, max atom move = 1 0.00057582 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5703 | 1.5703 | 1.5703 | 0.0 | 80.45 Neigh | 0.19196 | 0.19196 | 0.19196 | 0.0 | 9.83 Comm | 0.054167 | 0.054167 | 0.054167 | 0.0 | 2.78 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.04 Other | | 0.1345 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7948 ave 7948 max 7948 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 = 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 : 1800449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800449 -1314.1578 -1314.1578 -1152.5943 293.64091 -69.756124 -3681.6678 -1314.1578 0 1800500 -1314.165 -1314.165 -4.1071616 24.293942 -3.2142728 -33.401154 -1314.165 0 1800600 -1314.1652 -1314.1652 -8.5690322 7.1415778 -16.194874 -16.6538 -1314.1652 0 1800700 -1314.1652 -1314.1652 -11.699914 -2.5825943 -20.276965 -12.240182 -1314.1652 0 1800800 -1314.1652 -1314.1652 1.2336198 1.5209343 0.71247167 1.4674535 -1314.1652 0 1800900 -1314.1652 -1314.1652 0.06960532 0.093243363 0.071433386 0.04413921 -1314.1652 0 1801000 -1314.1652 -1314.1652 0.00015561968 0.0023130493 -0.0014422513 -0.000403939 -1314.1652 0 1801017 -1314.1652 -1314.1652 -0.0016278876 3.6574431e-05 -0.00070581816 -0.0042144192 -1314.1652 0 Loop time of 2.13402 on 1 procs for 568 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 = -1314.15783555 -1314.16524666 -1314.16524666 Force two-norm initial, final = 3.89627 4.42146e-06 Force max component initial, final = 3.74693 4.28909e-06 Final line search alpha, max atom move = 1 4.28909e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5535 | 1.5535 | 1.5535 | 0.0 | 72.80 Neigh | 0.31789 | 0.31789 | 0.31789 | 0.0 | 14.90 Comm | 0.077482 | 0.077482 | 0.077482 | 0.0 | 3.63 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.03 Other | | 0.1842 | | | 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: 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 = 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 : 1801017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801017 -1314.4598 -1314.4598 -1620.6518 402.6867 -25.672281 -5238.97 -1314.4598 0 1801100 -1314.4747 -1314.4747 -376.66206 -195.81041 -328.90793 -605.26785 -1314.4747 0 1801200 -1314.4749 -1314.4749 -7.0075995 -9.4665931 -4.9356084 -6.620597 -1314.4749 0 1801300 -1314.4749 -1314.4749 5.9324344 14.862747 13.668149 -10.733593 -1314.4749 0 1801400 -1314.4749 -1314.4749 0.60113027 1.1524681 0.40578553 0.24513719 -1314.4749 0 1801500 -1314.4749 -1314.4749 0.75074596 0.30938892 -0.23457202 2.177421 -1314.4749 0 1801600 -1314.4749 -1314.4749 -0.51862881 -0.33772648 -0.98449614 -0.2336638 -1314.4749 0 1801609 -1314.4749 -1314.4749 0.21991347 0.41059127 0.0058004107 0.24334873 -1314.4749 0 Loop time of 2.25183 on 1 procs for 592 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 = -1314.4598008 -1314.47492903 -1314.47492903 Force two-norm initial, final = 5.53975 0.000496677 Force max component initial, final = 5.33094 0.000417693 Final line search alpha, max atom move = 1 0.000417693 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5712 | 1.5712 | 1.5712 | 0.0 | 69.77 Neigh | 0.39308 | 0.39308 | 0.39308 | 0.0 | 17.46 Comm | 0.085111 | 0.085111 | 0.085111 | 0.0 | 3.78 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.04 Other | | 0.2015 | | | 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: 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 = 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 : 1801609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801609 -1314.8585 -1314.8585 -2100.7539 483.14641 -36.061704 -6749.3463 -1314.8585 0 1801700 -1314.884 -1314.884 30.375843 42.360412 6.4817297 42.285386 -1314.884 0 1801800 -1314.8842 -1314.8842 3.463469 13.184189 9.388501 -12.182283 -1314.8842 0 1801900 -1314.8842 -1314.8842 -1.4485946 -1.0494691 -1.8076251 -1.4886897 -1314.8842 0 1802000 -1314.8842 -1314.8842 -0.72274705 -1.4862467 0.10535281 -0.7873473 -1314.8842 0 1802035 -1314.8842 -1314.8842 -0.0022141078 -0.023487506 -0.030237087 0.04708227 -1314.8842 0 Loop time of 1.76127 on 1 procs for 426 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 = -1314.85854391 -1314.88419198 -1314.88419198 Force two-norm initial, final = 7.13547 0.000158987 Force max component initial, final = 6.86621 4.78972e-05 Final line search alpha, max atom move = 1 4.78972e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1909 | 1.1909 | 1.1909 | 0.0 | 67.61 Neigh | 0.37712 | 0.37712 | 0.37712 | 0.0 | 21.41 Comm | 0.056783 | 0.056783 | 0.056783 | 0.0 | 3.22 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.03 Other | | 0.1358 | | | 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: 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 = 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 : 1802035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802035 -1315.3601 -1315.3601 -2555.2738 554.79933 5.1010239 -8225.7217 -1315.3601 0 1802100 -1315.3978 -1315.3978 -108.51881 -299.91164 -312.62667 286.98188 -1315.3978 0 1802200 -1315.399 -1315.399 -6.9033392 2.4757358 -7.2397444 -15.946009 -1315.399 0 1802300 -1315.3991 -1315.3991 -22.42703 2.8253074 -49.82052 -20.285878 -1315.3991 0 1802400 -1315.3991 -1315.3991 -16.533201 -17.389931 -25.288853 -6.9208204 -1315.3991 0 1802500 -1315.3991 -1315.3991 0.63226083 0.6293242 0.054448031 1.2130103 -1315.3991 0 1802600 -1315.3991 -1315.3991 0.046703057 0.085559971 0.40796501 -0.35341581 -1315.3991 0 1802700 -1315.3991 -1315.3991 0.032701236 0.015243969 0.015708632 0.067151105 -1315.3991 0 1802800 -1315.3991 -1315.3991 2.6624085e-05 -6.4149253e-05 -0.0001855014 0.0003295229 -1315.3991 0 1802900 -1315.3991 -1315.3991 8.0145433e-07 1.3714603e-06 1.780449e-07 8.5485776e-07 -1315.3991 0 1802958 -1315.3991 -1315.3991 6.1781066e-08 7.4319456e-08 1.2022814e-07 -9.2043959e-09 -1315.3991 0 Loop time of 3.38339 on 1 procs for 923 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.3600584 -1315.39907345 -1315.39907345 Force two-norm initial, final = 8.69651 2.18393e-10 Force max component initial, final = 8.36557 1.22231e-10 Final line search alpha, max atom move = 1 1.22231e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4901 | 2.4901 | 2.4901 | 0.0 | 73.60 Neigh | 0.43492 | 0.43492 | 0.43492 | 0.0 | 12.85 Comm | 0.1576 | 0.1576 | 0.1576 | 0.0 | 4.66 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.04 Other | | 0.2993 | | | 8.85 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: 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 = 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 : 1802958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802958 -1315.9705 -1315.9705 -3055.7842 529.9521 -5.758348 -9691.5465 -1315.9705 0 1803000 -1316.0225 -1316.0225 -1206.8781 -3122.4586 -801.55938 303.38368 -1316.0225 0 1803100 -1316.0258 -1316.0258 55.667138 86.443644 114.519 -33.961229 -1316.0258 0 1803200 -1316.0259 -1316.0259 -3.1610991 9.5306284 -4.3187608 -14.695165 -1316.0259 0 1803300 -1316.0259 -1316.0259 -3.3216211 -6.3216609 -2.0045779 -1.6386246 -1316.0259 0 1803400 -1316.0259 -1316.0259 -0.34117073 -0.66572928 -0.71514141 0.35735851 -1316.0259 0 1803500 -1316.0259 -1316.0259 -0.048828215 -0.12864365 -0.066023846 0.048182848 -1316.0259 0 1803600 -1316.0259 -1316.0259 -0.011336221 -0.024960003 -0.0072439364 -0.001804724 -1316.0259 0 1803651 -1316.0259 -1316.0259 0.003450483 0.005865494 -0.0025763806 0.0070623358 -1316.0259 0 Loop time of 2.3109 on 1 procs for 693 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.97049782 -1316.02588148 -1316.02588148 Force two-norm initial, final = 10.2415 1.03837e-05 Force max component initial, final = 9.85261 7.17972e-06 Final line search alpha, max atom move = 1 7.17972e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5239 | 1.5239 | 1.5239 | 0.0 | 65.94 Neigh | 0.47505 | 0.47505 | 0.47505 | 0.0 | 20.56 Comm | 0.13897 | 0.13897 | 0.13897 | 0.0 | 6.01 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.04 Other | | 0.172 | | | 7.44 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: 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 = 244 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 : 1803651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803651 -1316.6952 -1316.6952 -3564.8277 416.23961 3.9459773 -11114.669 -1316.6952 0 1803700 -1316.7657 -1316.7657 60.228001 -326.13032 364.20725 142.60707 -1316.7657 0 1803800 -1316.7695 -1316.7695 -34.650912 -31.361797 15.581384 -88.172324 -1316.7695 0 1803900 -1316.7697 -1316.7697 -4.7104413 -1.3385715 -4.0027097 -8.7900427 -1316.7697 0 1804000 -1316.7697 -1316.7697 -14.000572 -20.822366 2.6888425 -23.868191 -1316.7697 0 1804100 -1316.7697 -1316.7697 0.16817516 0.10671762 -0.029965197 0.42777305 -1316.7697 0 1804200 -1316.7697 -1316.7697 0.11186367 0.23953686 -0.1553714 0.25142553 -1316.7697 0 1804287 -1316.7697 -1316.7697 -0.072552671 -0.061700942 -0.094664175 -0.061292894 -1316.7697 0 Loop time of 1.42617 on 1 procs for 636 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.69520543 -1316.76969854 -1316.76969854 Force two-norm initial, final = 11.7401 0.000171227 Force max component initial, final = 11.2944 9.61513e-05 Final line search alpha, max atom move = 1 9.61513e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97781 | 0.97781 | 0.97781 | 0.0 | 68.56 Neigh | 0.25704 | 0.25704 | 0.25704 | 0.0 | 18.02 Comm | 0.052295 | 0.052295 | 0.052295 | 0.0 | 3.67 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.06 Other | | 0.138 | | | 9.68 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: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 230 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 : 1804287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804287 -1317.5372 -1317.5372 -4079.9028 228.02964 59.340538 -12527.079 -1317.5372 0 1804300 -1317.6132 -1317.6132 -634.13676 -340.30939 -645.13239 -916.96849 -1317.6132 0 1804400 -1317.6318 -1317.6318 -104.82311 76.686002 -151.66046 -239.49488 -1317.6318 0 1804500 -1317.633 -1317.633 -0.98943426 -4.5069816 3.7101836 -2.1715047 -1317.633 0 1804600 -1317.633 -1317.633 -1.8239068 -8.028437 -11.73372 14.290437 -1317.633 0 1804700 -1317.633 -1317.633 1.6713525 1.7975276 1.7403945 1.4761354 -1317.633 0 1804800 -1317.633 -1317.633 -0.43395103 -1.3123193 -0.65033245 0.66079866 -1317.633 0 1804900 -1317.633 -1317.633 -0.15639359 0.21019782 -0.40393497 -0.27544363 -1317.633 0 1805000 -1317.633 -1317.633 -0.0094853355 -0.0020137142 -0.012652296 -0.013789997 -1317.633 0 1805100 -1317.633 -1317.633 -3.2441121e-05 -4.1142654e-05 6.2236706e-05 -0.00011841742 -1317.633 0 1805200 -1317.633 -1317.633 -3.4767885e-06 -2.7779259e-06 -4.8989496e-06 -2.7534899e-06 -1317.633 0 1805284 -1317.633 -1317.633 -2.3747191e-08 2.5904548e-08 -1.6272685e-07 6.5580732e-08 -1317.633 0 Loop time of 2.13181 on 1 procs for 997 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.5372425 -1317.63301232 -1317.63301232 Force two-norm initial, final = 13.2234 3.5512e-10 Force max component initial, final = 12.7231 1.6519e-10 Final line search alpha, max atom move = 1 1.6519e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5472 | 1.5472 | 1.5472 | 0.0 | 72.57 Neigh | 0.29882 | 0.29882 | 0.29882 | 0.0 | 14.02 Comm | 0.086644 | 0.086644 | 0.086644 | 0.0 | 4.06 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.0013063 | 0.0013063 | 0.0013063 | 0.0 | 0.06 Other | | 0.1976 | | | 9.27 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: 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 = 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 : 1805284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805284 -1318.4943 -1318.4943 -4490.3321 -60.993104 139.54067 -13549.544 -1318.4943 0 1805300 -1318.5919 -1318.5919 180.58578 -1677.624 8.8259922 2210.5554 -1318.5919 0 1805400 -1318.6097 -1318.6097 -80.946788 -93.494862 -100.66022 -48.685276 -1318.6097 0 1805500 -1318.6104 -1318.6104 -3.3466662 24.970248 -28.247215 -6.7630316 -1318.6104 0 1805600 -1318.6104 -1318.6104 0.42199253 0.28739292 0.53844032 0.44014436 -1318.6104 0 1805700 -1318.6104 -1318.6104 0.19348615 0.4302721 0.24958709 -0.099400761 -1318.6104 0 1805800 -1318.6104 -1318.6104 -0.02925708 -0.2062195 -0.033772857 0.15222112 -1318.6104 0 1805897 -1318.6104 -1318.6104 -0.0068572523 -0.0014579502 0.060099598 -0.079213405 -1318.6104 0 Loop time of 1.6004 on 1 procs for 613 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.49429965 -1318.61043818 -1318.61043818 Force two-norm initial, final = 14.3167 0.000106916 Force max component initial, final = 13.7538 8.04102e-05 Final line search alpha, max atom move = 1 8.04102e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1014 | 1.1014 | 1.1014 | 0.0 | 68.82 Neigh | 0.33731 | 0.33731 | 0.33731 | 0.0 | 21.08 Comm | 0.050818 | 0.050818 | 0.050818 | 0.0 | 3.18 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.05 Other | | 0.1099 | | | 6.87 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: 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 = 222 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 : 1805897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805897 -1319.5495 -1319.5495 -4835.914 -471.35554 275.7014 -14312.088 -1319.5495 0 1805900 -1319.5685 -1319.5685 1125.1719 -6002.9243 -7659.337 17037.777 -1319.5685 0 1806000 -1319.6817 -1319.6817 -246.36996 -1210.7095 540.13662 -68.537034 -1319.6817 0 1806100 -1319.6823 -1319.6823 -3.7321667 5.5584828 -12.436538 -4.3184449 -1319.6823 0 1806200 -1319.6824 -1319.6824 -60.534784 -70.622059 -32.988345 -77.993949 -1319.6824 0 1806300 -1319.6824 -1319.6824 0.088127729 -0.31374398 0.35261049 0.22551668 -1319.6824 0 1806400 -1319.6824 -1319.6824 -0.15663167 -0.13030989 0.37702984 -0.71661496 -1319.6824 0 1806500 -1319.6824 -1319.6824 -0.07390371 0.077316574 -0.053018441 -0.24600926 -1319.6824 0 1806526 -1319.6824 -1319.6824 -0.10529516 0.1394756 -0.21898665 -0.23637443 -1319.6824 0 Loop time of 1.73786 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 = -1319.54954234 -1319.68236234 -1319.68236234 Force two-norm initial, final = 15.1418 0.000368528 Force max component initial, final = 14.5189 0.000239804 Final line search alpha, max atom move = 1 0.000239804 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1436 | 1.1436 | 1.1436 | 0.0 | 65.81 Neigh | 0.4254 | 0.4254 | 0.4254 | 0.0 | 24.48 Comm | 0.053995 | 0.053995 | 0.053995 | 0.0 | 3.11 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.05 Other | | 0.1138 | | | 6.55 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: 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 = 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 : 1806526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806526 -1320.6649 -1320.6649 -4958.0488 -996.07251 595.44799 -14473.522 -1320.6649 0 1806600 -1320.8011 -1320.8011 -405.47369 -566.08038 -1521.3762 871.03546 -1320.8011 0 1806700 -1320.8043 -1320.8043 -1.7816121 -98.097302 25.748821 67.003644 -1320.8043 0 1806800 -1320.8044 -1320.8044 7.6969884 15.597595 1.4226499 6.07072 -1320.8044 0 1806900 -1320.8044 -1320.8044 3.1550334 7.2909788 -0.6319522 2.8060736 -1320.8044 0 1807000 -1320.8044 -1320.8044 0.49675652 1.5601497 -0.73714939 0.66726921 -1320.8044 0 1807100 -1320.8044 -1320.8044 0.14233551 -0.050048911 0.59732269 -0.12026726 -1320.8044 0 1807200 -1320.8044 -1320.8044 0.0082761911 0.057309087 -0.0099318055 -0.022548708 -1320.8044 0 1807300 -1320.8044 -1320.8044 0.0056629729 0.0044872843 0.0068359131 0.0056657213 -1320.8044 0 1807301 -1320.8044 -1320.8044 -0.01152557 -0.010257825 -0.012385736 -0.01193315 -1320.8044 0 Loop time of 1.84717 on 1 procs for 775 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.66489233 -1320.80440572 -1320.80440572 Force two-norm initial, final = 15.3605 2.47977e-05 Force max component initial, final = 14.6733 1.25491e-05 Final line search alpha, max atom move = 1 1.25491e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3497 | 1.3497 | 1.3497 | 0.0 | 73.07 Neigh | 0.25417 | 0.25417 | 0.25417 | 0.0 | 13.76 Comm | 0.084734 | 0.084734 | 0.084734 | 0.0 | 4.59 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.06 Other | | 0.1574 | | | 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: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 Neighbor list builds = 208 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 : 1807301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807301 -1321.7703 -1321.7703 -4810.8921 -1687.2691 1012.8639 -13758.271 -1321.7703 0 1807400 -1321.8971 -1321.8971 -76.54093 114.23856 -403.11973 59.258381 -1321.8971 0 1807500 -1321.8985 -1321.8985 7.2699455 23.210766 15.449982 -16.850911 -1321.8985 0 1807600 -1321.8985 -1321.8985 -46.404108 -37.160704 -58.188496 -43.863123 -1321.8985 0 1807700 -1321.8985 -1321.8985 -9.1104205 -6.6989366 -9.6468124 -10.985512 -1321.8985 0 1807800 -1321.8985 -1321.8985 2.6173169 2.4991639 3.5562187 1.796568 -1321.8985 0 1807890 -1321.8985 -1321.8985 0.50070515 0.44654187 0.48723211 0.56834148 -1321.8985 0 Loop time of 1.49709 on 1 procs for 589 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.77031026 -1321.89849501 -1321.89849501 Force two-norm initial, final = 14.7075 0.00103712 Force max component initial, final = 13.9393 0.000575888 Final line search alpha, max atom move = 1 0.000575888 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0004 | 1.0004 | 1.0004 | 0.0 | 66.82 Neigh | 0.30904 | 0.30904 | 0.30904 | 0.0 | 20.64 Comm | 0.062306 | 0.062306 | 0.062306 | 0.0 | 4.16 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.05 Other | | 0.1245 | | | 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: 59858 ave 59858 max 59858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59858 Ave neighs/atom = 516.017 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 : 1807890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807890 -1322.7546 -1322.7546 -4321.3915 -2492.4507 1524.6185 -11996.342 -1322.7546 0 1807900 -1322.8263 -1322.8263 -7854.4847 -10341.78 -3902.1084 -9319.5657 -1322.8263 0 1808000 -1322.85 -1322.85 -241.69448 -404.41509 -387.20003 66.531669 -1322.85 0 1808100 -1322.8505 -1322.8505 -43.823296 84.25841 -109.40274 -106.32556 -1322.8505 0 1808200 -1322.8505 -1322.8505 16.930227 18.705099 22.677198 9.4083838 -1322.8505 0 1808300 -1322.8505 -1322.8505 -1.2224907 -0.022133104 -0.94125381 -2.704085 -1322.8505 0 1808400 -1322.8505 -1322.8505 -0.15257362 0.40788461 -0.88913419 0.023528725 -1322.8505 0 1808500 -1322.8505 -1322.8505 -0.41741405 0.12740825 -0.50512094 -0.87452947 -1322.8505 0 1808589 -1322.8505 -1322.8505 -0.14526263 -0.17527173 -0.30415224 0.043636065 -1322.8505 0 Loop time of 1.42939 on 1 procs for 699 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.75457883 -1322.85051392 -1322.85051392 Force two-norm initial, final = 13.0418 0.000370677 Force max component initial, final = 12.1472 0.000307793 Final line search alpha, max atom move = 1 0.000307793 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0043 | 1.0043 | 1.0043 | 0.0 | 70.26 Neigh | 0.26819 | 0.26819 | 0.26819 | 0.0 | 18.76 Comm | 0.049772 | 0.049772 | 0.049772 | 0.0 | 3.48 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.06 Other | | 0.1061 | | | 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: 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 = 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 : 1808589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808589 -1323.4847 -1323.4847 -3253.1575 -3405.5251 2295.9948 -8649.9423 -1323.4847 0 1808600 -1323.5234 -1323.5234 934.05529 -2324.4669 5067.0192 59.61361 -1323.5234 0 1808700 -1323.534 -1323.534 4.3246861 4.3748392 34.101848 -25.502629 -1323.534 0 1808800 -1323.5341 -1323.5341 0.48515739 -0.52603085 6.0271828 -4.0456798 -1323.5341 0 1808900 -1323.5341 -1323.5341 0.38497886 0.24642332 1.7945137 -0.88600048 -1323.5341 0 1809000 -1323.5341 -1323.5341 1.2534165 2.7234194 3.8742994 -2.8374692 -1323.5341 0 1809100 -1323.5341 -1323.5341 -0.063184475 -0.15139758 0.10101145 -0.13916729 -1323.5341 0 1809197 -1323.5341 -1323.5341 -0.0013371253 -0.001775905 0.0010255992 -0.00326107 -1323.5341 0 Loop time of 1.31826 on 1 procs for 608 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.48465552 -1323.53409836 -1323.53409836 Force two-norm initial, final = 10.0639 4.2819e-06 Force max component initial, final = 8.75443 3.30077e-06 Final line search alpha, max atom move = 1 3.30077e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9571 | 0.9571 | 0.9571 | 0.0 | 72.60 Neigh | 0.20565 | 0.20565 | 0.20565 | 0.0 | 15.60 Comm | 0.043507 | 0.043507 | 0.043507 | 0.0 | 3.30 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.05 Other | | 0.1111 | | | 8.43 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 = 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 : 1809197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809197 -1323.8521 -1323.8521 -1542.1868 -3587.4745 3115.0542 -4154.14 -1323.8521 0 1809200 -1323.8541 -1323.8541 214.77562 3020.967 -2068.2171 -308.42296 -1323.8541 0 1809300 -1323.8641 -1323.8641 161.23421 257.19631 17.781907 208.7244 -1323.8641 0 1809400 -1323.8642 -1323.8642 3.7272408 9.1418154 0.080152528 1.9597545 -1323.8642 0 1809500 -1323.8642 -1323.8642 -0.59319365 -1.4864998 -0.69676271 0.40368159 -1323.8642 0 1809600 -1323.8642 -1323.8642 -0.81549879 0.51002592 -1.9515864 -1.0049358 -1323.8642 0 1809700 -1323.8642 -1323.8642 -1.6070651 -1.7854739 -1.5366966 -1.499025 -1323.8642 0 1809800 -1323.8642 -1323.8642 -0.2159918 -0.28670905 -0.30359946 -0.057666886 -1323.8642 0 1809900 -1323.8642 -1323.8642 -0.74561187 -1.6556764 -2.6690606 2.0879014 -1323.8642 0 1810000 -1323.8642 -1323.8642 -0.16272307 -0.19411987 -0.10962698 -0.18442238 -1323.8642 0 1810100 -1323.8642 -1323.8642 -0.00037170076 0.0042729804 -0.0030749999 -0.0023130827 -1323.8642 0 1810200 -1323.8642 -1323.8642 3.859018e-05 4.4551645e-05 7.3829213e-05 -2.6103182e-06 -1323.8642 0 1810300 -1323.8642 -1323.8642 -7.618776e-07 -1.3993705e-06 -9.8608285e-07 9.9820562e-08 -1323.8642 0 1810329 -1323.8642 -1323.8642 -9.3207198e-10 5.170906e-08 -6.5977096e-08 1.147182e-08 -1323.8642 0 Loop time of 2.09282 on 1 procs for 1132 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.85212425 -1323.86417414 -1323.86417414 Force two-norm initial, final = 6.52374 2.0443e-10 Force max component initial, final = 4.2029 6.67237e-11 Final line search alpha, max atom move = 1 6.67237e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.622 | 1.622 | 1.622 | 0.0 | 77.50 Neigh | 0.17884 | 0.17884 | 0.17884 | 0.0 | 8.55 Comm | 0.067819 | 0.067819 | 0.067819 | 0.0 | 3.24 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.0013525 | 0.0013525 | 0.0013525 | 0.0 | 0.06 Other | | 0.2226 | | | 10.63 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 = 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 : 1810329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810329 -1323.8443 -1323.8443 95.258154 -3657.7157 3681.7908 261.69936 -1323.8443 0 1810400 -1323.8454 -1323.8454 -1.4895743 -0.78989306 -1.3575026 -2.3213271 -1323.8454 0 1810500 -1323.8454 -1323.8454 0.10398793 0.13745529 0.33090904 -0.15640054 -1323.8454 0 1810600 -1323.8454 -1323.8454 0.27618271 0.15257113 0.10373711 0.57223989 -1323.8454 0 1810700 -1323.8454 -1323.8454 -0.05440473 -0.042546885 -0.064738483 -0.055928822 -1323.8454 0 1810715 -1323.8454 -1323.8454 0.0059071954 0.021939823 0.068837541 -0.073055778 -1323.8454 0 Loop time of 1.04239 on 1 procs for 386 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.84430508 -1323.84535174 -1323.84535174 Force two-norm initial, final = 5.25731 0.000104752 Force max component initial, final = 3.72444 7.39018e-05 Final line search alpha, max atom move = 1 7.39018e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81534 | 0.81534 | 0.81534 | 0.0 | 78.22 Neigh | 0.060064 | 0.060064 | 0.060064 | 0.0 | 5.76 Comm | 0.057225 | 0.057225 | 0.057225 | 0.0 | 5.49 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.05 Other | | 0.1092 | | | 10.47 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 = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810715 -1323.9046 -1323.9046 -286.33721 -51.021247 -38.977165 -769.01322 -1323.9046 0 1810800 -1323.905 -1323.905 13.762144 -5.2650705 23.486512 23.064991 -1323.905 0 1810900 -1323.905 -1323.905 -0.25141025 0.057431982 -1.0958974 0.28423466 -1323.905 0 1810949 -1323.905 -1323.905 -0.82847469 -0.33623062 -1.0222483 -1.1269451 -1323.905 0 Loop time of 0.658644 on 1 procs for 234 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.90461173 -1323.90498799 -1323.90498799 Force two-norm initial, final = 0.819306 0.0016515 Force max component initial, final = 0.777928 0.00114002 Final line search alpha, max atom move = 1 0.00114002 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46308 | 0.46308 | 0.46308 | 0.0 | 70.31 Neigh | 0.1177 | 0.1177 | 0.1177 | 0.0 | 17.87 Comm | 0.017465 | 0.017465 | 0.017465 | 0.0 | 2.65 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.04 Other | | 0.06007 | | | 9.12 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 = 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 : 1810949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810949 -1323.6286 -1323.6286 1343.7621 -3442.9566 3928.2912 3545.9515 -1323.6286 0 1811000 -1323.6368 -1323.6368 33.09597 -35.83842 55.375549 79.750783 -1323.6368 0 1811100 -1323.6371 -1323.6371 -2.7817986 0.32215865 -5.7375404 -2.9300142 -1323.6371 0 1811200 -1323.6371 -1323.6371 -2.4920004 -3.1053091 0.083540625 -4.4542329 -1323.6371 0 1811300 -1323.6371 -1323.6371 0.64324003 0.49335195 0.87372407 0.56264406 -1323.6371 0 1811400 -1323.6371 -1323.6371 -0.76179211 -1.1919533 -0.86660499 -0.22681805 -1323.6371 0 1811500 -1323.6371 -1323.6371 -0.29288391 -0.090378433 -0.33122238 -0.45705093 -1323.6371 0 1811600 -1323.6371 -1323.6371 -0.0018804123 -0.065670238 -0.067513421 0.12754242 -1323.6371 0 1811700 -1323.6371 -1323.6371 -0.014214605 -0.0051642932 -0.026461065 -0.011018457 -1323.6371 0 1811800 -1323.6371 -1323.6371 2.2123823e-05 -0.0002033385 0.0005243037 -0.00025459374 -1323.6371 0 1811900 -1323.6371 -1323.6371 -1.0311428e-07 6.0260587e-07 2.3745593e-06 -3.286508e-06 -1323.6371 0 1811947 -1323.6371 -1323.6371 -1.3628166e-07 -5.8736596e-08 -9.4084753e-08 -2.5602363e-07 -1323.6371 0 Loop time of 2.55771 on 1 procs for 998 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.62861263 -1323.63713166 -1323.63713166 Force two-norm initial, final = 6.48885 3.74454e-10 Force max component initial, final = 3.97372 2.58974e-10 Final line search alpha, max atom move = 1 2.58974e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0754 | 2.0754 | 2.0754 | 0.0 | 81.14 Neigh | 0.14337 | 0.14337 | 0.14337 | 0.0 | 5.61 Comm | 0.11542 | 0.11542 | 0.11542 | 0.0 | 4.51 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.05 Other | | 0.2219 | | | 8.67 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: 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 = 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 : 1811947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811947 -1323.2059 -1323.2059 2197.5945 -2828.891 3773.4599 5648.2147 -1323.2059 0 1812000 -1323.2238 -1323.2238 -680.31179 -186.27727 -678.97901 -1175.6791 -1323.2238 0 1812100 -1323.2249 -1323.2249 -13.179659 -24.38962 -12.389481 -2.7598754 -1323.2249 0 1812200 -1323.2249 -1323.2249 -2.7144516 -0.70752593 -2.1107645 -5.3250643 -1323.2249 0 1812300 -1323.2249 -1323.2249 5.3050458 0.79438951 5.779218 9.3415299 -1323.2249 0 1812400 -1323.2249 -1323.2249 -0.07343333 -0.092336969 -0.062644699 -0.065318323 -1323.2249 0 1812500 -1323.2249 -1323.2249 0.0092028904 0.013907508 0.037702648 -0.024001485 -1323.2249 0 1812600 -1323.2249 -1323.2249 0.0079356981 -0.0015679047 0.010442357 0.014932642 -1323.2249 0 1812700 -1323.2249 -1323.2249 -3.1727528e-05 -0.00030684252 0.00025713305 -4.5473114e-05 -1323.2249 0 1812800 -1323.2249 -1323.2249 1.9308329e-07 -2.9839764e-07 1.0843963e-06 -2.0674881e-07 -1323.2249 0 1812886 -1323.2249 -1323.2249 1.7113133e-08 5.1631835e-08 1.7560097e-07 -1.758934e-07 -1323.2249 0 Loop time of 2.43801 on 1 procs for 939 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.20586852 -1323.22488474 -1323.22488474 Force two-norm initial, final = 7.65816 2.58707e-10 Force max component initial, final = 5.71424 1.7794e-10 Final line search alpha, max atom move = 1 1.7794e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7975 | 1.7975 | 1.7975 | 0.0 | 73.73 Neigh | 0.26158 | 0.26158 | 0.26158 | 0.0 | 10.73 Comm | 0.10827 | 0.10827 | 0.10827 | 0.0 | 4.44 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.05 Other | | 0.2691 | | | 11.04 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: 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 = 186 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 : 1812886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812886 -1322.7507 -1322.7507 2537.5528 -2304.5361 3426.4643 6490.7301 -1322.7507 0 1812900 -1322.7692 -1322.7692 358.69575 555.18563 366.33966 154.56197 -1322.7692 0 1813000 -1322.7736 -1322.7736 179.17334 289.62538 29.717609 218.17703 -1322.7736 0 1813100 -1322.7739 -1322.7739 -4.4262212 -2.5983252 -17.821136 7.1407974 -1322.7739 0 1813200 -1322.7739 -1322.7739 -7.1096686 -6.226848 -9.1391747 -5.962983 -1322.7739 0 1813300 -1322.7739 -1322.7739 -0.9874205 -1.8612991 -3.71025 2.6092876 -1322.7739 0 1813400 -1322.7739 -1322.7739 0.20899533 -0.3744522 1.9130781 -0.91163994 -1322.7739 0 1813500 -1322.7739 -1322.7739 0.15755027 0.17184643 0.48245044 -0.18164606 -1322.7739 0 1813600 -1322.7739 -1322.7739 0.0071485036 0.010124951 0.011387255 -6.6694555e-05 -1322.7739 0 1813700 -1322.7739 -1322.7739 1.7949333e-05 1.6722364e-05 1.8509891e-05 1.8615745e-05 -1322.7739 0 1813782 -1322.7739 -1322.7739 4.1871401e-08 3.054792e-07 3.3398223e-08 -2.1326322e-07 -1322.7739 0 Loop time of 2.5807 on 1 procs for 896 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.75073821 -1322.7739201 -1322.7739201 Force two-norm initial, final = 8.03486 4.24569e-10 Force max component initial, final = 6.56794 3.09237e-10 Final line search alpha, max atom move = 1 3.09237e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8918 | 1.8918 | 1.8918 | 0.0 | 73.31 Neigh | 0.36309 | 0.36309 | 0.36309 | 0.0 | 14.07 Comm | 0.090661 | 0.090661 | 0.090661 | 0.0 | 3.51 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.04 Other | | 0.2339 | | | 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: 59914 ave 59914 max 59914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59914 Ave neighs/atom = 516.5 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 : 1813782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813782 -1322.3357 -1322.3357 2233.583 -1880.2245 2784.8797 5796.0938 -1322.3357 0 1813800 -1322.3531 -1322.3531 -35.857836 1.6136052 -74.666438 -34.520674 -1322.3531 0 1813900 -1322.3551 -1322.3551 44.16835 -23.458189 84.200169 71.76307 -1322.3551 0 1814000 -1322.3552 -1322.3552 -13.505448 -34.493177 8.990821 -15.013987 -1322.3552 0 1814100 -1322.3552 -1322.3552 1.7033672 3.9224804 -1.7453077 2.9329288 -1322.3552 0 1814200 -1322.3552 -1322.3552 13.177549 7.5098683 12.277693 19.745087 -1322.3552 0 1814300 -1322.3552 -1322.3552 0.0034937543 -0.57517407 -0.53530903 1.1209644 -1322.3552 0 1814304 -1322.3552 -1322.3552 -0.50224853 -0.56294935 -0.74150547 -0.20229075 -1322.3552 0 Loop time of 1.99753 on 1 procs for 522 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.33573499 -1322.3552318 -1322.3552318 Force two-norm initial, final = 7.02674 0.00103847 Force max component initial, final = 5.86643 0.000750609 Final line search alpha, max atom move = 1 0.000750609 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3716 | 1.3716 | 1.3716 | 0.0 | 68.67 Neigh | 0.41143 | 0.41143 | 0.41143 | 0.0 | 20.60 Comm | 0.083733 | 0.083733 | 0.083733 | 0.0 | 4.19 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.03 Other | | 0.1299 | | | 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: 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 = 228 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 : 1814304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814304 -1321.9988 -1321.9988 1861.4051 -1370.1201 2126.0075 4828.3278 -1321.9988 0 1814400 -1322.0119 -1322.0119 -16.232795 -110.75307 -12.073851 74.128535 -1322.0119 0 1814500 -1322.012 -1322.012 -8.509884 -5.7128242 -25.203446 5.3866181 -1322.012 0 1814600 -1322.012 -1322.012 1.0728577 1.5002566 0.72821097 0.99010549 -1322.012 0 1814700 -1322.012 -1322.012 0.13136908 0.049649433 0.10749637 0.23696143 -1322.012 0 1814800 -1322.012 -1322.012 -0.00032156719 -0.0053779865 -0.00026012338 0.0046734083 -1322.012 0 1814900 -1322.012 -1322.012 3.3941295e-06 2.017233e-05 -5.0513821e-06 -4.9385592e-06 -1322.012 0 1815000 -1322.012 -1322.012 1.3124363e-06 -1.7870823e-06 2.3566867e-06 3.3677046e-06 -1322.012 0 1815046 -1322.012 -1322.012 9.7081095e-07 8.0895496e-06 3.3228289e-06 -8.4999456e-06 -1322.012 0 Loop time of 1.95703 on 1 procs for 742 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.99875137 -1322.01199566 -1322.01199566 Force two-norm initial, final = 5.71992 1.23918e-08 Force max component initial, final = 4.88797 8.60469e-09 Final line search alpha, max atom move = 1 8.60469e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4292 | 1.4292 | 1.4292 | 0.0 | 73.03 Neigh | 0.27765 | 0.27765 | 0.27765 | 0.0 | 14.19 Comm | 0.084408 | 0.084408 | 0.084408 | 0.0 | 4.31 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.05 Other | | 0.1647 | | | 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: 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 = 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 : 1815046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815046 -1321.7616 -1321.7616 1294.4088 -878.40028 1378.7351 3382.8917 -1321.7616 0 1815100 -1321.768 -1321.768 77.941765 -11.88146 134.1145 111.59226 -1321.768 0 1815200 -1321.7682 -1321.7682 32.154903 24.36398 40.347694 31.753034 -1321.7682 0 1815300 -1321.7682 -1321.7682 0.40609742 -0.5254618 3.9585004 -2.2147464 -1321.7682 0 1815400 -1321.7682 -1321.7682 0.02165242 0.20189461 -0.53937327 0.40243592 -1321.7682 0 1815500 -1321.7682 -1321.7682 -0.038251481 -0.095974551 0.012752485 -0.031532379 -1321.7682 0 1815600 -1321.7682 -1321.7682 -0.00042909762 -4.21345e-05 -0.00065912927 -0.00058602908 -1321.7682 0 1815700 -1321.7682 -1321.7682 -0.00020196327 1.208089e-05 -0.00018845436 -0.00042951633 -1321.7682 0 1815741 -1321.7682 -1321.7682 9.1577408e-07 1.5087944e-06 -1.5651014e-06 2.8036293e-06 -1321.7682 0 Loop time of 1.27557 on 1 procs for 695 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.76156639 -1321.76820796 -1321.76820796 Force two-norm initial, final = 3.94965 1.69117e-08 Force max component initial, final = 3.4253 3.84291e-09 Final line search alpha, max atom move = 1 3.84291e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98356 | 0.98356 | 0.98356 | 0.0 | 77.11 Neigh | 0.13712 | 0.13712 | 0.13712 | 0.0 | 10.75 Comm | 0.043035 | 0.043035 | 0.043035 | 0.0 | 3.37 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.06 Other | | 0.1109 | | | 8.69 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: 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 = 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 : 1815741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815741 -1321.6353 -1321.6353 684.33607 -472.7302 717.00908 1808.7293 -1321.6353 0 1815800 -1321.6371 -1321.6371 -9.744104 -18.13084 -10.37652 -0.72495209 -1321.6371 0 1815900 -1321.6372 -1321.6372 -3.6016999 -7.042399 0.92378723 -4.686488 -1321.6372 0 1816000 -1321.6372 -1321.6372 2.7370147 -0.40097163 4.4262861 4.1857297 -1321.6372 0 1816061 -1321.6372 -1321.6372 -0.32750806 -0.68903391 -0.051967981 -0.24152229 -1321.6372 0 Loop time of 1.37335 on 1 procs for 320 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.63525429 -1321.63719289 -1321.63719289 Force two-norm initial, final = 2.10634 0.000940169 Force max component initial, final = 1.83164 0.000697827 Final line search alpha, max atom move = 1 0.000697827 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84806 | 0.84806 | 0.84806 | 0.0 | 61.75 Neigh | 0.29342 | 0.29342 | 0.29342 | 0.0 | 21.37 Comm | 0.072289 | 0.072289 | 0.072289 | 0.0 | 5.26 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.03 Other | | 0.1591 | | | 11.58 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: 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 = 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 : 1816061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816061 -1321.6238 -1321.6238 34.935669 -134.08488 61.177619 177.71426 -1321.6238 0 1816100 -1321.6238 -1321.6238 4.474271 7.1683353 1.7219042 4.5325733 -1321.6238 0 1816200 -1321.6238 -1321.6238 -0.31150768 1.3146539 0.34516 -2.594337 -1321.6238 0 1816300 -1321.6238 -1321.6238 -0.31351111 0.027156806 0.57771369 -1.5454038 -1321.6238 0 1816400 -1321.6238 -1321.6238 -0.024062694 -0.11480343 0.46082938 -0.41821403 -1321.6238 0 1816500 -1321.6238 -1321.6238 0.031578259 0.19080778 -0.04020135 -0.055871657 -1321.6238 0 1816600 -1321.6238 -1321.6238 0.028634197 0.023128236 0.045798681 0.016975673 -1321.6238 0 1816680 -1321.6238 -1321.6238 0.024200394 0.0068335723 0.046280481 0.01948713 -1321.6238 0 Loop time of 1.85612 on 1 procs for 619 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.62375118 -1321.62377501 -1321.62377501 Force two-norm initial, final = 0.242775 5.2793e-05 Force max component initial, final = 0.179978 4.68702e-05 Final line search alpha, max atom move = 1 4.68702e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.574 | 1.574 | 1.574 | 0.0 | 84.80 Neigh | 0.042265 | 0.042265 | 0.042265 | 0.0 | 2.28 Comm | 0.033315 | 0.033315 | 0.033315 | 0.0 | 1.79 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.04 Other | | 0.2057 | | | 11.08 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: 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 = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816680 -1321.7269 -1321.7269 -517.84547 353.9641 -534.16138 -1373.3391 -1321.7269 0 1816700 -1321.7279 -1321.7279 88.730775 21.26195 166.20193 78.728444 -1321.7279 0 1816800 -1321.728 -1321.728 -19.756447 -10.437408 8.1905904 -57.022522 -1321.728 0 1816900 -1321.728 -1321.728 -0.68077409 -1.1247417 -0.39570456 -0.52187605 -1321.728 0 1817000 -1321.728 -1321.728 -0.61492042 -1.5417549 -0.83744794 0.53444162 -1321.728 0 1817100 -1321.728 -1321.728 -0.24611872 -0.21328351 -0.42125996 -0.10381271 -1321.728 0 1817200 -1321.728 -1321.728 -0.0023518277 -0.0017771247 -0.0053807996 0.00010244113 -1321.728 0 1817300 -1321.728 -1321.728 -0.0027826421 -0.0003247812 -0.0085031418 0.00047999668 -1321.728 0 1817400 -1321.728 -1321.728 -3.0487709e-05 -0.0011993799 0.00014982632 0.00095809041 -1321.728 0 1817473 -1321.728 -1321.728 1.7251972e-06 4.3758006e-06 -4.3760045e-07 1.2373916e-06 -1321.728 0 Loop time of 2.57701 on 1 procs for 793 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.72689964 -1321.72802903 -1321.72802903 Force two-norm initial, final = 1.59289 1.2723e-08 Force max component initial, final = 1.39084 4.43125e-09 Final line search alpha, max atom move = 1 4.43125e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0137 | 2.0137 | 2.0137 | 0.0 | 78.14 Neigh | 0.21225 | 0.21225 | 0.21225 | 0.0 | 8.24 Comm | 0.098078 | 0.098078 | 0.098078 | 0.0 | 3.81 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.04 Other | | 0.2518 | | | 9.77 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: 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 = 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 : 1817473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817473 -1321.9417 -1321.9417 -1120.68 746.61952 -1169.2036 -2939.4558 -1321.9417 0 1817500 -1321.9463 -1321.9463 -2.9548168 -377.23421 -68.054828 436.42459 -1321.9463 0 1817600 -1321.9468 -1321.9468 43.109575 242.16748 -128.57702 15.738267 -1321.9468 0 1817700 -1321.9468 -1321.9468 -3.1688838 -6.1264553 8.4543287 -11.834525 -1321.9468 0 1817800 -1321.9468 -1321.9468 2.8366248 -0.91190082 4.3102076 5.1115676 -1321.9468 0 1817900 -1321.9468 -1321.9468 -0.0065783791 -0.032936588 -0.022459047 0.035660497 -1321.9468 0 1818000 -1321.9468 -1321.9468 -0.00055320333 0.00054013762 -0.0036146949 0.0014149473 -1321.9468 0 1818100 -1321.9468 -1321.9468 -0.00024692171 -0.0017667583 0.0026295269 -0.0016035337 -1321.9468 0 1818180 -1321.9468 -1321.9468 0.00023744958 0.0002323951 0.00023384319 0.00024611045 -1321.9468 0 Loop time of 2.49173 on 1 procs for 707 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.94168512 -1321.94677689 -1321.94677689 Force two-norm initial, final = 3.41063 4.58647e-07 Force max component initial, final = 2.97675 2.49238e-07 Final line search alpha, max atom move = 1 2.49238e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9194 | 1.9194 | 1.9194 | 0.0 | 77.03 Neigh | 0.33512 | 0.33512 | 0.33512 | 0.0 | 13.45 Comm | 0.088107 | 0.088107 | 0.088107 | 0.0 | 3.54 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.04 Other | | 0.148 | | | 5.94 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: 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 = 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 : 1818180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818180 -1322.2595 -1322.2595 -1552.0467 1222.5431 -1732.5733 -4146.1097 -1322.2595 0 1818200 -1322.2688 -1322.2688 462.76106 94.830295 701.91099 591.54188 -1322.2688 0 1818300 -1322.2702 -1322.2702 0.32630296 29.813187 10.844245 -39.678523 -1322.2702 0 1818400 -1322.2703 -1322.2703 -2.0267103 -0.62054519 -1.9697143 -3.4898713 -1322.2703 0 1818500 -1322.2703 -1322.2703 -7.6843124 -11.765669 0.66047465 -11.947743 -1322.2703 0 1818600 -1322.2703 -1322.2703 0.23923042 0.34197996 0.37329171 0.0024195928 -1322.2703 0 1818700 -1322.2703 -1322.2703 0.017423903 0.038574886 0.011005893 0.002690931 -1322.2703 0 1818800 -1322.2703 -1322.2703 -0.0034508683 0.0037981796 0.0051691916 -0.019319976 -1322.2703 0 1818900 -1322.2703 -1322.2703 -5.264026e-05 -4.0972571e-06 -0.00014581461 -8.0089096e-06 -1322.2703 0 1819000 -1322.2703 -1322.2703 1.2468045e-07 4.3763623e-10 1.8073297e-07 1.9287073e-07 -1322.2703 0 1819100 -1322.2703 -1322.2703 -1.6750804e-08 -1.044774e-08 -4.0175476e-08 3.7080249e-10 -1322.2703 0 1819167 -1322.2703 -1322.2703 -7.3643598e-10 -7.2761389e-09 -6.3666374e-09 1.1433468e-08 -1322.2703 0 Loop time of 2.65754 on 1 procs for 987 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 = -1322.25948003 -1322.27026609 -1322.27026609 Force two-norm initial, final = 4.892 2.54184e-11 Force max component initial, final = 4.19823 1.15776e-11 Final line search alpha, max atom move = 1 1.15776e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0706 | 2.0706 | 2.0706 | 0.0 | 77.91 Neigh | 0.24035 | 0.24035 | 0.24035 | 0.0 | 9.04 Comm | 0.090891 | 0.090891 | 0.090891 | 0.0 | 3.42 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 0.05 Other | | 0.2541 | | | 9.56 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: 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 = 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 : 1819167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819167 -1322.6598 -1322.6598 -1951.3158 1610.2207 -2309.526 -5154.6422 -1322.6598 0 1819200 -1322.6756 -1322.6756 -213.46757 -272.67337 -103.30819 -264.42114 -1322.6756 0 1819300 -1322.6767 -1322.6767 61.282739 11.19758 37.192415 135.45822 -1322.6767 0 1819400 -1322.6768 -1322.6768 15.360038 24.258436 14.529215 7.2924621 -1322.6768 0 1819500 -1322.6768 -1322.6768 1.0737041 3.2078293 5.9400391 -5.9267561 -1322.6768 0 1819600 -1322.6768 -1322.6768 0.30557651 0.3071966 0.31102068 0.29851225 -1322.6768 0 1819700 -1322.6768 -1322.6768 -0.060018325 -0.67887475 0.094435071 0.4043847 -1322.6768 0 1819800 -1322.6768 -1322.6768 0.49891864 0.81742991 0.23591252 0.44341348 -1322.6768 0 1819900 -1322.6768 -1322.6768 0.0050772701 0.033373697 0.0010125651 -0.019154452 -1322.6768 0 1820000 -1322.6768 -1322.6768 0.0062016454 0.016089473 0.0069211745 -0.004405711 -1322.6768 0 1820100 -1322.6768 -1322.6768 5.4465489e-05 -9.5978805e-05 -0.00036139644 0.00062077171 -1322.6768 0 1820200 -1322.6768 -1322.6768 -5.4964918e-06 -1.3872307e-05 5.435109e-07 -3.1606789e-06 -1322.6768 0 1820270 -1322.6768 -1322.6768 -3.4260612e-07 2.1790171e-07 -5.6799402e-07 -6.7772605e-07 -1322.6768 0 Loop time of 2.24612 on 1 procs for 1103 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.65978388 -1322.67676701 -1322.67676701 Force two-norm initial, final = 6.16427 1.08634e-09 Force max component initial, final = 5.21858 6.86162e-10 Final line search alpha, max atom move = 1 6.86162e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.736 | 1.736 | 1.736 | 0.0 | 77.29 Neigh | 0.23543 | 0.23543 | 0.23543 | 0.0 | 10.48 Comm | 0.081655 | 0.081655 | 0.081655 | 0.0 | 3.64 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.06 Other | | 0.1913 | | | 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: 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 = 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 : 1820270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820270 -1323.1075 -1323.1075 -2227.8122 2036.8883 -2858.0082 -5862.3167 -1323.1075 0 1820300 -1323.1271 -1323.1271 237.79109 371.10496 82.700739 259.56757 -1323.1271 0 1820400 -1323.1288 -1323.1288 136.29352 28.301209 159.96246 220.61689 -1323.1288 0 1820500 -1323.1288 -1323.1288 -3.0088668 -6.124546 -0.01592507 -2.8861293 -1323.1288 0 1820600 -1323.1288 -1323.1288 -0.67108144 -4.9027782 4.3048914 -1.4153574 -1323.1288 0 1820700 -1323.1288 -1323.1288 -0.0058645684 0.0053439449 -0.022883616 -5.403458e-05 -1323.1288 0 1820800 -1323.1288 -1323.1288 0.015462854 0.0038575504 -0.0044509387 0.046981951 -1323.1288 0 1820900 -1323.1288 -1323.1288 0.00036812659 -0.00045791427 0.0012436343 0.00031865977 -1323.1288 0 1821000 -1323.1288 -1323.1288 0.00010671531 8.8599617e-05 0.00011649661 0.00011504969 -1323.1288 0 1821068 -1323.1288 -1323.1288 1.7751179e-07 1.6006875e-07 2.0746667e-07 1.6499995e-07 -1323.1288 0 Loop time of 2.49816 on 1 procs for 798 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.10749472 -1323.12879329 -1323.12879329 Force two-norm initial, final = 7.1462 3.93756e-10 Force max component initial, final = 5.93383 2.09969e-10 Final line search alpha, max atom move = 1 2.09969e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9701 | 1.9701 | 1.9701 | 0.0 | 78.86 Neigh | 0.28884 | 0.28884 | 0.28884 | 0.0 | 11.56 Comm | 0.05374 | 0.05374 | 0.05374 | 0.0 | 2.15 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.04 Other | | 0.1842 | | | 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: 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 = 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 : 1821068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821068 -1323.5433 -1323.5433 -2064.7264 2543.5039 -3337.3859 -5400.2972 -1323.5433 0 1821100 -1323.5612 -1323.5612 -122.83288 -323.06428 -194.14053 148.70616 -1323.5612 0 1821200 -1323.5627 -1323.5627 20.162247 27.937738 4.9215824 27.62742 -1323.5627 0 1821300 -1323.5627 -1323.5627 -12.312564 -29.600057 -20.082311 12.744675 -1323.5627 0 1821400 -1323.5627 -1323.5627 -0.23487544 -3.0754072 6.5143367 -4.1435558 -1323.5627 0 1821500 -1323.5627 -1323.5627 -1.1905998 -1.6845276 -1.8144835 -0.072788425 -1323.5627 0 1821600 -1323.5627 -1323.5627 -0.23690185 0.021257567 0.079896393 -0.81185952 -1323.5627 0 1821700 -1323.5627 -1323.5627 -0.22702734 0.4988701 -0.059313444 -1.1206387 -1323.5627 0 1821800 -1323.5627 -1323.5627 -0.30305189 0.22981017 -0.23125911 -0.90770673 -1323.5627 0 1821900 -1323.5627 -1323.5627 -0.011961709 0.00024896329 -0.023574918 -0.012559172 -1323.5627 0 1822000 -1323.5627 -1323.5627 -0.01555561 0.0022350452 -0.0077473918 -0.041154484 -1323.5627 0 1822100 -1323.5627 -1323.5627 -0.00049828648 -0.0010382096 0.00066142257 -0.0011180724 -1323.5627 0 1822200 -1323.5627 -1323.5627 1.4162927e-07 1.4528275e-07 7.9035145e-08 2.0056993e-07 -1323.5627 0 1822256 -1323.5627 -1323.5627 5.4481917e-08 2.261549e-08 8.0697777e-08 6.0132483e-08 -1323.5627 0 Loop time of 3.2562 on 1 procs for 1188 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.54329192 -1323.5627435 -1323.5627435 Force two-norm initial, final = 7.13243 1.48314e-10 Force max component initial, final = 5.46492 8.16588e-11 Final line search alpha, max atom move = 1 8.16588e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5249 | 2.5249 | 2.5249 | 0.0 | 77.54 Neigh | 0.33247 | 0.33247 | 0.33247 | 0.0 | 10.21 Comm | 0.1063 | 0.1063 | 0.1063 | 0.0 | 3.26 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0014651 | 0.0014651 | 0.0014651 | 0.0 | 0.04 Other | | 0.2908 | | | 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: 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 = 150 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822256 -1323.8713 -1323.8713 -1507.5841 3117.7707 -3653.9792 -3986.5438 -1323.8713 0 1822300 -1323.882 -1323.882 -68.920762 -111.37692 -107.61509 12.229724 -1323.882 0 1822400 -1323.8824 -1323.8824 -13.79869 -21.327328 8.3468632 -28.415607 -1323.8824 0 1822500 -1323.8825 -1323.8825 0.22843283 1.7547541 -3.1887779 2.1193224 -1323.8825 0 1822600 -1323.8825 -1323.8825 1.534185 1.4027755 3.6111317 -0.41135212 -1323.8825 0 1822700 -1323.8825 -1323.8825 0.40047183 0.66650827 0.028026596 0.50688064 -1323.8825 0 1822800 -1323.8825 -1323.8825 0.35659682 0.30723413 0.59006401 0.17249233 -1323.8825 0 1822900 -1323.8825 -1323.8825 -0.024369471 -0.15294921 0.17882976 -0.098988963 -1323.8825 0 1823000 -1323.8825 -1323.8825 -0.00079750116 -0.018077203 0.029397784 -0.013713085 -1323.8825 0 1823063 -1323.8825 -1323.8825 -0.00032787152 -0.0031145131 -0.0055833573 0.0077142558 -1323.8825 0 Loop time of 2.19085 on 1 procs for 807 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.87133857 -1323.88245732 -1323.88245732 Force two-norm initial, final = 6.44437 1.02521e-05 Force max component initial, final = 4.03341 7.80532e-06 Final line search alpha, max atom move = 1 7.80532e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5963 | 1.5963 | 1.5963 | 0.0 | 72.86 Neigh | 0.22302 | 0.22302 | 0.22302 | 0.0 | 10.18 Comm | 0.10962 | 0.10962 | 0.10962 | 0.0 | 5.00 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.05 Other | | 0.2607 | | | 11.90 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: 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 = 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 : 1823063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823063 -1323.9676 -1323.9676 -412.96152 3595.1999 -3738.35 -1095.7344 -1323.9676 0 1823100 -1323.9694 -1323.9694 26.524083 8.3700607 47.788185 23.414003 -1323.9694 0 1823200 -1323.9694 -1323.9694 0.086780163 6.9202279 -13.027631 6.3677432 -1323.9694 0 1823300 -1323.9694 -1323.9694 -0.54827333 -0.66036128 -0.47541018 -0.50904853 -1323.9694 0 1823400 -1323.9694 -1323.9694 -0.1103073 0.13854621 -0.48768562 0.018217526 -1323.9694 0 1823500 -1323.9694 -1323.9694 5.9908041e-06 0.0106304 0.0093149494 -0.019927377 -1323.9694 0 1823600 -1323.9694 -1323.9694 8.752434e-09 -4.4828374e-05 3.3783643e-05 1.1070988e-05 -1323.9694 0 1823700 -1323.9694 -1323.9694 -3.2123287e-08 6.5787162e-08 -1.0310087e-07 -5.9056159e-08 -1323.9694 0 1823703 -1323.9694 -1323.9694 -1.3793864e-07 -1.3177563e-07 -1.1820872e-07 -1.6383156e-07 -1323.9694 0 Loop time of 1.79767 on 1 procs for 640 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.96762886 -1323.96941118 -1323.96941118 Force two-norm initial, final = 5.37428 3.00961e-10 Force max component initial, final = 3.78174 1.65735e-10 Final line search alpha, max atom move = 1 1.65735e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4602 | 1.4602 | 1.4602 | 0.0 | 81.23 Neigh | 0.12712 | 0.12712 | 0.12712 | 0.0 | 7.07 Comm | 0.059268 | 0.059268 | 0.059268 | 0.0 | 3.30 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.05 Other | | 0.15 | | | 8.34 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 = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823703 -1323.7144 -1323.7144 1229.713 3885.6392 -3496.7013 3300.2012 -1323.7144 0 1823800 -1323.7219 -1323.7219 -49.095755 -81.765844 -81.263787 15.742366 -1323.7219 0 1823900 -1323.722 -1323.722 -2.0714471 -3.5137485 -1.8460277 -0.85456501 -1323.722 0 1824000 -1323.722 -1323.722 -1.4619729 -1.9375263 -0.063123757 -2.3852686 -1323.722 0 1824100 -1323.722 -1323.722 -0.0015306249 0.011576579 -0.023926348 0.0077578943 -1323.722 0 1824200 -1323.722 -1323.722 -0.0045208986 -0.016171879 0.010956493 -0.00834731 -1323.722 0 1824300 -1323.722 -1323.722 -6.5548262e-05 -8.1157804e-05 -4.3436512e-05 -7.205047e-05 -1323.722 0 1824355 -1323.722 -1323.722 0.00016644091 6.6751644e-06 0.00028626159 0.00020638598 -1323.722 0 Loop time of 1.74724 on 1 procs for 652 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.71443828 -1323.72199024 -1323.72199024 Force two-norm initial, final = 6.34407 3.66064e-07 Force max component initial, final = 3.93058 2.89685e-07 Final line search alpha, max atom move = 1 2.89685e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2638 | 1.2638 | 1.2638 | 0.0 | 72.33 Neigh | 0.25447 | 0.25447 | 0.25447 | 0.0 | 14.56 Comm | 0.1151 | 0.1151 | 0.1151 | 0.0 | 6.59 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.05 Other | | 0.1129 | | | 6.46 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 = 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 : 1824355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824355 -1323.0684 -1323.0684 3168.4796 3858.6689 -2919.1282 8565.898 -1323.0684 0 1824400 -1323.1096 -1323.1096 55.80993 585.11057 325.97789 -743.65867 -1323.1096 0 1824500 -1323.1109 -1323.1109 -145.08822 -153.77013 -210.58714 -70.907403 -1323.1109 0 1824600 -1323.1109 -1323.1109 2.0784443 4.329422 1.583887 0.32202385 -1323.1109 0 1824700 -1323.1109 -1323.1109 -0.052192194 -0.1847656 -0.26225626 0.29044528 -1323.1109 0 1824800 -1323.1109 -1323.1109 -0.18266223 0.48135796 -0.0021697485 -1.0271749 -1323.1109 0 1824900 -1323.1109 -1323.1109 0.5943872 0.52897096 0.72635417 0.52783645 -1323.1109 0 1825000 -1323.1109 -1323.1109 0.386026 -0.47472624 0.79775344 0.83505079 -1323.1109 0 1825100 -1323.1109 -1323.1109 -0.15296609 -0.82033884 -0.38187003 0.7433106 -1323.1109 0 1825200 -1323.1109 -1323.1109 0.066578896 0.097850903 0.048367704 0.053518081 -1323.1109 0 1825300 -1323.1109 -1323.1109 0.0468478 0.057640928 0.050430036 0.032472436 -1323.1109 0 1825400 -1323.1109 -1323.1109 0.035859914 0.0037869116 0.069249774 0.034543056 -1323.1109 0 1825500 -1323.1109 -1323.1109 -2.1541432e-05 -1.6020328e-05 -3.1052658e-05 -1.7551311e-05 -1323.1109 0 1825600 -1323.1109 -1323.1109 7.8696724e-07 3.8170758e-07 6.6217217e-07 1.317022e-06 -1323.1109 0 1825602 -1323.1109 -1323.1109 2.1194559e-08 2.8895404e-06 -2.8157609e-06 -1.0195812e-08 -1323.1109 0 Loop time of 3.76166 on 1 procs for 1247 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 = -1323.06836428 -1323.11094552 -1323.11094552 Force two-norm initial, final = 10.3292 4.64836e-09 Force max component initial, final = 8.66595 2.92374e-09 Final line search alpha, max atom move = 1 2.92374e-09 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9731 | 2.9731 | 2.9731 | 0.0 | 79.04 Neigh | 0.33772 | 0.33772 | 0.33772 | 0.0 | 8.98 Comm | 0.1237 | 0.1237 | 0.1237 | 0.0 | 3.29 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0016003 | 0.0016003 | 0.0016003 | 0.0 | 0.04 Other | | 0.3252 | | | 8.65 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: 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 = 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 : 1825602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825602 -1322.1049 -1322.1049 4857.3725 3313.5967 -2205.4569 13463.978 -1322.1049 0 1825700 -1322.2018 -1322.2018 -26.548986 61.400868 -74.815429 -66.232397 -1322.2018 0 1825800 -1322.2024 -1322.2024 6.69131 -2.9039706 40.0043 -17.026399 -1322.2024 0 1825900 -1322.2024 -1322.2024 -2.6830006 -6.672416 -13.05027 11.673684 -1322.2024 0 1826000 -1322.2024 -1322.2024 1.4382122 4.4805974 -3.8181491 3.6521883 -1322.2024 0 1826100 -1322.2024 -1322.2024 -0.38638851 -4.0474294 2.6301278 0.25813612 -1322.2024 0 1826200 -1322.2024 -1322.2024 -0.23570736 0.67052939 -0.82351983 -0.55413166 -1322.2024 0 1826300 -1322.2024 -1322.2024 -0.15702862 0.46508963 -0.41081798 -0.52535751 -1322.2024 0 1826383 -1322.2024 -1322.2024 0.00692336 0.01239196 0.013253982 -0.0048758621 -1322.2024 0 Loop time of 2.92409 on 1 procs for 781 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.10494808 -1322.20240984 -1322.20240984 Force two-norm initial, final = 14.8449 2.1681e-05 Force max component initial, final = 13.6252 1.34206e-05 Final line search alpha, max atom move = 1 1.34206e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0637 | 2.0637 | 2.0637 | 0.0 | 70.57 Neigh | 0.52641 | 0.52641 | 0.52641 | 0.0 | 18.00 Comm | 0.13987 | 0.13987 | 0.13987 | 0.0 | 4.78 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.03 Other | | 0.1929 | | | 6.60 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: 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 = 276 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 : 1826383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826383 -1320.9761 -1320.9761 5962.3415 2493.8309 -1491.7423 16884.936 -1320.9761 0 1826400 -1321.1041 -1321.1041 -433.64365 1110.2735 -455.15226 -1956.0522 -1321.1041 0 1826500 -1321.1204 -1321.1204 32.92054 -26.772452 12.098568 113.43551 -1321.1204 0 1826600 -1321.1205 -1321.1205 -0.1520585 -5.8963377 2.8188228 2.6213394 -1321.1205 0 1826700 -1321.1205 -1321.1205 1.7518767 3.7619688 1.2775874 0.21607396 -1321.1205 0 1826800 -1321.1205 -1321.1205 -0.26498811 1.3435277 1.2590264 -3.3975184 -1321.1205 0 1826900 -1321.1205 -1321.1205 0.082710996 -0.39645521 0.40669513 0.23789307 -1321.1205 0 1827000 -1321.1205 -1321.1205 0.0094539627 0.012744033 0.0045587128 0.011059143 -1321.1205 0 1827100 -1321.1205 -1321.1205 -0.0040993324 -0.0074246189 -0.0071815269 0.0023081485 -1321.1205 0 1827200 -1321.1205 -1321.1205 -1.3438233e-08 9.4556123e-08 -1.209055e-07 -1.3965324e-08 -1321.1205 0 1827227 -1321.1205 -1321.1205 4.254758e-08 9.1736441e-08 2.7530166e-08 8.3761325e-09 -1321.1205 0 Loop time of 3.26503 on 1 procs for 844 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.97612882 -1321.12053417 -1321.12053417 Force two-norm initial, final = 18.1434 1.09738e-10 Force max component initial, final = 17.0948 9.29353e-11 Final line search alpha, max atom move = 1 9.29353e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2303 | 2.2303 | 2.2303 | 0.0 | 68.31 Neigh | 0.49545 | 0.49545 | 0.49545 | 0.0 | 15.17 Comm | 0.18362 | 0.18362 | 0.18362 | 0.0 | 5.62 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.03 Other | | 0.3542 | | | 10.85 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: 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 = 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 : 1827227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827227 -1319.8194 -1319.8194 6387.4313 1590.2953 -925.31611 18497.315 -1319.8194 0 1827300 -1319.9828 -1319.9828 65.864361 312.28902 -1416.8029 1302.1069 -1319.9828 0 1827400 -1319.9866 -1319.9866 50.21723 112.56897 16.620833 21.461892 -1319.9866 0 1827500 -1319.9867 -1319.9867 -10.002195 44.217237 -12.014966 -62.208856 -1319.9867 0 1827600 -1319.9867 -1319.9867 6.490645 7.1240942 8.5920388 3.755802 -1319.9867 0 1827700 -1319.9867 -1319.9867 2.3241667 2.6733897 2.623062 1.6760484 -1319.9867 0 1827800 -1319.9867 -1319.9867 -0.012995937 0.2155989 0.77723441 -1.0318211 -1319.9867 0 1827900 -1319.9867 -1319.9867 -0.36614888 0.00051935837 -0.2542467 -0.84471932 -1319.9867 0 1828000 -1319.9867 -1319.9867 -0.0033543407 0.026313143 -0.030016292 -0.006359873 -1319.9867 0 1828077 -1319.9867 -1319.9867 9.461521e-05 -0.00075629722 0.0024220175 -0.0013818746 -1319.9867 0 Loop time of 2.27792 on 1 procs for 850 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.81944975 -1319.98667599 -1319.98667599 Force two-norm initial, final = 19.6824 2.94966e-06 Force max component initial, final = 18.7377 2.45501e-06 Final line search alpha, max atom move = 1 2.45501e-06 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4673 | 1.4673 | 1.4673 | 0.0 | 64.42 Neigh | 0.50692 | 0.50692 | 0.50692 | 0.0 | 22.25 Comm | 0.097858 | 0.097858 | 0.097858 | 0.0 | 4.30 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.05 Other | | 0.2044 | | | 8.97 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: 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 = 298 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 : 1828077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828077 -1318.7274 -1318.7274 6208.5258 685.07713 -530.83353 18471.334 -1318.7274 0 1828100 -1318.8719 -1318.8719 -4057.6448 -4545.3319 -3407.5012 -4220.1012 -1318.8719 0 1828200 -1318.8894 -1318.8894 -56.423536 -90.943982 4.6218591 -82.948484 -1318.8894 0 1828300 -1318.8895 -1318.8895 -12.184665 -7.7097513 -31.979114 3.1348685 -1318.8895 0 1828400 -1318.8896 -1318.8896 -4.4966423 -9.4217374 -1.50539 -2.5627994 -1318.8896 0 1828500 -1318.8896 -1318.8896 -3.1309326 -7.1649979 -2.700327 0.47252722 -1318.8896 0 1828600 -1318.8896 -1318.8896 1.6171638 2.9293218 1.8457107 0.07645913 -1318.8896 0 1828700 -1318.8896 -1318.8896 -0.02755053 -0.029842889 -0.019638537 -0.033170163 -1318.8896 0 1828800 -1318.8896 -1318.8896 1.7971012e-06 -0.00020198637 0.00023551566 -2.8137981e-05 -1318.8896 0 1828900 -1318.8896 -1318.8896 -6.3462782e-07 -6.1284227e-07 -6.6247489e-07 -6.2856631e-07 -1318.8896 0 1828931 -1318.8896 -1318.8896 8.3279786e-08 -7.4028e-09 1.4464403e-07 1.1259813e-07 -1318.8896 0 Loop time of 1.90361 on 1 procs for 854 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.72744946 -1318.88956308 -1318.88956308 Force two-norm initial, final = 19.5729 2.04404e-10 Force max component initial, final = 18.7232 1.46703e-10 Final line search alpha, max atom move = 1 1.46703e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2955 | 1.2955 | 1.2955 | 0.0 | 68.06 Neigh | 0.32414 | 0.32414 | 0.32414 | 0.0 | 17.03 Comm | 0.072499 | 0.072499 | 0.072499 | 0.0 | 3.81 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.06 Other | | 0.2101 | | | 11.04 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 = 239 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 : 1828931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828931 -1317.7364 -1317.7364 5758.9925 71.390083 -278.56758 17484.155 -1317.7364 0 1829000 -1317.8767 -1317.8767 47.142563 -205.54894 -29.321475 376.29811 -1317.8767 0 1829100 -1317.8795 -1317.8795 -2.873848 -0.23389148 -19.674036 11.286384 -1317.8795 0 1829200 -1317.8795 -1317.8795 11.703509 16.354345 -2.2045922 20.960775 -1317.8795 0 1829300 -1317.8795 -1317.8795 -0.12248056 -0.19431026 -0.42949179 0.25636038 -1317.8795 0 1829400 -1317.8795 -1317.8795 -2.6450288 -5.32323 0.74470066 -3.3565572 -1317.8795 0 1829500 -1317.8795 -1317.8795 0.086777553 -0.1807846 0.24148792 0.19962933 -1317.8795 0 1829600 -1317.8795 -1317.8795 0.32857739 0.13075628 0.015457674 0.83951823 -1317.8795 0 1829700 -1317.8795 -1317.8795 0.015829165 0.037385431 -0.05182218 0.061924244 -1317.8795 0 1829800 -1317.8795 -1317.8795 -0.03578295 -0.036268681 -0.018388115 -0.052692056 -1317.8795 0 1829860 -1317.8795 -1317.8795 0.023632075 -0.036627939 0.044298585 0.063225579 -1317.8795 0 Loop time of 1.98881 on 1 procs for 929 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.73641917 -1317.87948217 -1317.87948217 Force two-norm initial, final = 18.4955 8.78918e-05 Force max component initial, final = 17.7339 6.41258e-05 Final line search alpha, max atom move = 1 6.41258e-05 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5317 | 1.5317 | 1.5317 | 0.0 | 77.01 Neigh | 0.20011 | 0.20011 | 0.20011 | 0.0 | 10.06 Comm | 0.07692 | 0.07692 | 0.07692 | 0.0 | 3.87 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.013373 | 0.013373 | 0.013373 | 0.0 | 0.67 Other | | 0.1665 | | | 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: 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 = 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 : 1829860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829860 -1316.8631 -1316.8631 5236.8986 -169.36838 -106.06991 15986.134 -1316.8631 0 1829900 -1316.976 -1316.976 180.00964 355.84049 765.38745 -581.19902 -1316.976 0 1830000 -1316.9813 -1316.9813 10.642643 10.69195 5.4361626 15.799816 -1316.9813 0 1830100 -1316.9814 -1316.9814 -0.12250868 -9.2305566 9.4741417 -0.61111114 -1316.9814 0 1830200 -1316.9815 -1316.9815 -1.7354126 -0.28885733 -2.5356845 -2.381696 -1316.9815 0 1830300 -1316.9815 -1316.9815 -0.048331456 0.77839084 -1.1191137 0.1957285 -1316.9815 0 1830400 -1316.9815 -1316.9815 -0.044826039 0.9989722 -0.53857967 -0.59487065 -1316.9815 0 1830500 -1316.9815 -1316.9815 -0.26737675 -1.7104138 0.30540435 0.60287924 -1316.9815 0 1830600 -1316.9815 -1316.9815 -0.10050906 0.060225167 -0.15041723 -0.21133513 -1316.9815 0 1830700 -1316.9815 -1316.9815 0.026206649 0.014447391 -0.017532022 0.081704578 -1316.9815 0 1830800 -1316.9815 -1316.9815 -0.011819586 -0.029774939 -0.012476604 0.0067927852 -1316.9815 0 1830900 -1316.9815 -1316.9815 0.0030078117 0.0032103109 0.0017852648 0.0040278595 -1316.9815 0 1830923 -1316.9815 -1316.9815 0.0014352391 -0.0025364692 -0.0047265435 0.01156873 -1316.9815 0 Loop time of 2.94989 on 1 procs for 1063 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.86308282 -1316.9814688 -1316.9814688 Force two-norm initial, final = 16.8925 1.31248e-05 Force max component initial, final = 16.2245 1.1741e-05 Final line search alpha, max atom move = 1 1.1741e-05 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1456 | 2.1456 | 2.1456 | 0.0 | 72.73 Neigh | 0.38644 | 0.38644 | 0.38644 | 0.0 | 13.10 Comm | 0.097176 | 0.097176 | 0.097176 | 0.0 | 3.29 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.01 Modify | 0.001508 | 0.001508 | 0.001508 | 0.0 | 0.05 Other | | 0.3189 | | | 10.81 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 = 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 : 1830923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830923 -1316.1117 -1316.1117 4582.3982 -434.3061 16.617159 14164.884 -1316.1117 0 1831000 -1316.2026 -1316.2026 90.332286 149.75445 103.64336 17.59905 -1316.2026 0 1831100 -1316.2042 -1316.2042 -8.7467385 1.756587 7.8041579 -35.80096 -1316.2042 0 1831200 -1316.2042 -1316.2042 -5.9319283 -3.8908111 0.08275793 -13.987732 -1316.2042 0 1831300 -1316.2042 -1316.2042 1.4010591 0.35308071 2.6639641 1.1861324 -1316.2042 0 1831385 -1316.2042 -1316.2042 -0.01747041 0.040547449 -0.11003655 0.017077866 -1316.2042 0 Loop time of 1.76383 on 1 procs for 462 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.11170015 -1316.20417967 -1316.20417967 Force two-norm initial, final = 14.9597 0.000160569 Force max component initial, final = 14.3845 0.000111796 Final line search alpha, max atom move = 1 0.000111796 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2449 | 1.2449 | 1.2449 | 0.0 | 70.58 Neigh | 0.3683 | 0.3683 | 0.3683 | 0.0 | 20.88 Comm | 0.044954 | 0.044954 | 0.044954 | 0.0 | 2.55 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.04 Other | | 0.1049 | | | 5.95 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: 59742 ave 59742 max 59742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59742 Ave neighs/atom = 515.017 Neighbor list builds = 193 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 : 1831385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831385 -1315.4774 -1315.4774 3817.7039 -611.59188 5.3026115 12059.401 -1315.4774 0 1831400 -1315.536 -1315.536 738.21848 1786.1439 -209.28306 637.79455 -1315.536 0 1831500 -1315.5455 -1315.5455 -132.43904 -201.68723 -97.023232 -98.606666 -1315.5455 0 1831600 -1315.5456 -1315.5456 1.1297191 0.83262293 -0.84056193 3.3970963 -1315.5456 0 1831700 -1315.5456 -1315.5456 -2.9448192 -7.6064909 -2.8630006 1.6350341 -1315.5456 0 1831800 -1315.5456 -1315.5456 -0.75322661 2.7122543 -2.0909352 -2.880999 -1315.5456 0 1831900 -1315.5456 -1315.5456 -0.59377269 -0.25742931 -0.24252983 -1.2813589 -1315.5456 0 1832000 -1315.5456 -1315.5456 -0.20351869 -0.2262336 0.091344716 -0.47566717 -1315.5456 0 1832100 -1315.5456 -1315.5456 -0.073552479 -0.083424569 -0.15008518 0.012852311 -1315.5456 0 1832200 -1315.5456 -1315.5456 0.0043882848 0.0093322137 0.0027698741 0.0010627665 -1315.5456 0 1832300 -1315.5456 -1315.5456 0.0015875669 0.0015387888 0.0018810353 0.0013428767 -1315.5456 0 1832400 -1315.5456 -1315.5456 1.0504605e-06 2.2806459e-06 1.3073641e-06 -4.3662862e-07 -1315.5456 0 1832500 -1315.5456 -1315.5456 3.6967518e-08 6.7952301e-08 1.8634031e-08 2.4316221e-08 -1315.5456 0 1832508 -1315.5456 -1315.5456 9.5302484e-08 1.2503561e-07 -1.7511819e-07 3.3599004e-07 -1315.5456 0 Loop time of 2.50235 on 1 procs for 1123 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.47744149 -1315.54563015 -1315.54563015 Force two-norm initial, final = 12.7458 4.17514e-10 Force max component initial, final = 12.253 3.41382e-10 Final line search alpha, max atom move = 1 3.41382e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8316 | 1.8316 | 1.8316 | 0.0 | 73.19 Neigh | 0.32745 | 0.32745 | 0.32745 | 0.0 | 13.09 Comm | 0.11302 | 0.11302 | 0.11302 | 0.0 | 4.52 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.05 Other | | 0.2287 | | | 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: 59604 ave 59604 max 59604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59604 Ave neighs/atom = 513.828 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 : 1832508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832508 -1314.9523 -1314.9523 3153.1659 -631.82503 27.775912 10063.547 -1314.9523 0 1832600 -1314.9998 -1314.9998 -609.76779 -483.29506 -1125.1752 -220.83309 -1314.9998 0 1832700 -1315.0003 -1315.0003 -2.4127057 -12.681509 9.3608301 -3.9174381 -1315.0003 0 1832800 -1315.0003 -1315.0003 -3.1716215 -4.00715 -0.3611726 -5.1465419 -1315.0003 0 1832900 -1315.0003 -1315.0003 1.394399 0.62631845 1.4358882 2.1209905 -1315.0003 0 1833000 -1315.0003 -1315.0003 0.13757167 0.4093386 0.050585152 -0.047208757 -1315.0003 0 1833100 -1315.0003 -1315.0003 0.049326578 0.034257072 0.11374385 -2.1184299e-05 -1315.0003 0 1833120 -1315.0003 -1315.0003 -0.0088636323 -0.013831419 -0.086554806 0.073795329 -1315.0003 0 Loop time of 1.24212 on 1 procs for 612 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.95233873 -1315.00030953 -1315.00030953 Force two-norm initial, final = 10.6391 0.000148379 Force max component initial, final = 10.2298 8.80159e-05 Final line search alpha, max atom move = 1 8.80159e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90233 | 0.90233 | 0.90233 | 0.0 | 72.64 Neigh | 0.20462 | 0.20462 | 0.20462 | 0.0 | 16.47 Comm | 0.04285 | 0.04285 | 0.04285 | 0.0 | 3.45 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.06 Other | | 0.09145 | | | 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: 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 = 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 : 1833120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833120 -1314.531 -1314.531 2458.1422 -690.4685 -16.47522 8081.3704 -1314.531 0 1833200 -1314.5619 -1314.5619 -161.03934 -223.62464 395.18725 -654.68064 -1314.5619 0 1833300 -1314.5624 -1314.5624 -8.7932792 1.3168229 -26.681378 -1.0152819 -1314.5624 0 1833400 -1314.5624 -1314.5624 -1.6699734 -4.0026683 -1.0801751 0.072923141 -1314.5624 0 1833500 -1314.5624 -1314.5624 12.487045 7.8628737 11.865024 17.733238 -1314.5624 0 1833600 -1314.5624 -1314.5624 -1.7487114 -2.4079369 -1.4442782 -1.3939191 -1314.5624 0 1833700 -1314.5624 -1314.5624 -0.1095168 0.3465363 1.1628733 -1.83796 -1314.5624 0 1833800 -1314.5624 -1314.5624 0.11745945 -0.056287814 -0.1519769 0.56064306 -1314.5624 0 1833900 -1314.5624 -1314.5624 0.15005066 -0.015169935 0.26484953 0.20047239 -1314.5624 0 1834000 -1314.5624 -1314.5624 0.060977874 0.10928905 -0.0041710326 0.077815601 -1314.5624 0 1834100 -1314.5624 -1314.5624 -0.0011059031 -0.0017006888 -0.00017547333 -0.0014415471 -1314.5624 0 1834200 -1314.5624 -1314.5624 -7.2477078e-05 -6.8007103e-05 -8.0836622e-05 -6.858751e-05 -1314.5624 0 1834300 -1314.5624 -1314.5624 8.6753923e-08 3.6774086e-09 1.3409258e-07 1.2249178e-07 -1314.5624 0 1834336 -1314.5624 -1314.5624 5.6992857e-08 3.0417626e-07 1.2785857e-07 -2.6105627e-07 -1314.5624 0 Loop time of 2.86469 on 1 procs for 1216 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 = -1314.53098419 -1314.56241416 -1314.56241416 Force two-norm initial, final = 8.55589 4.44388e-10 Force max component initial, final = 8.21814 3.09435e-10 Final line search alpha, max atom move = 1 3.09435e-10 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2399 | 2.2399 | 2.2399 | 0.0 | 78.19 Neigh | 0.25555 | 0.25555 | 0.25555 | 0.0 | 8.92 Comm | 0.091954 | 0.091954 | 0.091954 | 0.0 | 3.21 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.01 Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.05 Other | | 0.2754 | | | 9.62 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: 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 = 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 : 1834336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834336 -1314.2073 -1314.2073 1904.429 -511.41431 -9.0716214 6233.773 -1314.2073 0 1834400 -1314.2258 -1314.2258 -349.38717 -262.24789 -263.51062 -522.40299 -1314.2258 0 1834500 -1314.2262 -1314.2262 -6.3703334 -22.957297 6.1365217 -2.2902254 -1314.2262 0 1834600 -1314.2262 -1314.2262 -1.2912082 2.6149616 -3.6262 -2.8623861 -1314.2262 0 1834700 -1314.2262 -1314.2262 0.7851863 2.5584889 1.444946 -1.647876 -1314.2262 0 1834797 -1314.2262 -1314.2262 0.090292672 -0.45771905 0.35565941 0.37293765 -1314.2262 0 Loop time of 1.32839 on 1 procs for 461 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.20734696 -1314.22624383 -1314.22624383 Force two-norm initial, final = 6.59532 0.000783824 Force max component initial, final = 6.34132 0.000465744 Final line search alpha, max atom move = 1 0.000465744 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92174 | 0.92174 | 0.92174 | 0.0 | 69.39 Neigh | 0.23544 | 0.23544 | 0.23544 | 0.0 | 17.72 Comm | 0.048677 | 0.048677 | 0.048677 | 0.0 | 3.66 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.04 Other | | 0.1218 | | | 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: 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 = 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 : 1834797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834797 -1313.9764 -1313.9764 1363.487 -370.33218 52.35309 4408.4402 -1313.9764 0 1834800 -1313.9777 -1313.9777 1531.0523 341.74432 113.94848 4137.4642 -1313.9777 0 1834900 -1313.986 -1313.986 52.499023 -78.290171 146.83207 88.955172 -1313.986 0 1835000 -1313.9861 -1313.9861 -3.8128932 -21.170559 -12.725174 22.457053 -1313.9861 0 1835100 -1313.9861 -1313.9861 -2.5705191 -6.1564565 -0.14062847 -1.4144723 -1313.9861 0 1835200 -1313.9861 -1313.9861 -0.24610551 -0.7610049 0.6258234 -0.60313503 -1313.9861 0 1835239 -1313.9861 -1313.9861 -0.10724574 0.14237717 -0.022702009 -0.44141237 -1313.9861 0 Loop time of 1.72228 on 1 procs for 442 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.97637163 -1313.98610264 -1313.98610264 Force two-norm initial, final = 4.66613 0.000494178 Force max component initial, final = 4.48564 0.000449146 Final line search alpha, max atom move = 1 0.000449146 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1637 | 1.1637 | 1.1637 | 0.0 | 67.57 Neigh | 0.38227 | 0.38227 | 0.38227 | 0.0 | 22.20 Comm | 0.07516 | 0.07516 | 0.07516 | 0.0 | 4.36 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.03 Other | | 0.1005 | | | 5.83 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: 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 = 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 : 1835239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835239 -1313.8361 -1313.8361 773.39079 -293.47401 8.9433009 2604.7031 -1313.8361 0 1835300 -1313.8396 -1313.8396 -54.609796 -9.620458 -78.640417 -75.568514 -1313.8396 0 1835400 -1313.8397 -1313.8397 3.1404801 8.020984 -6.0482579 7.4487142 -1313.8397 0 1835500 -1313.8397 -1313.8397 4.6745875 -6.0447035 20.107417 -0.038951232 -1313.8397 0 1835600 -1313.8397 -1313.8397 -0.0090515797 -0.056066716 0.019743744 0.0091682322 -1313.8397 0 1835700 -1313.8397 -1313.8397 -0.033553851 0.0084874967 -0.043379356 -0.065769695 -1313.8397 0 1835800 -1313.8397 -1313.8397 -0.013222687 -0.046376362 -0.014560167 0.021268468 -1313.8397 0 1835900 -1313.8397 -1313.8397 0.043927315 0.046882032 0.063247929 0.021651983 -1313.8397 0 1835923 -1313.8397 -1313.8397 -0.0024643471 -0.017456546 0.0040261354 0.0060373692 -1313.8397 0 Loop time of 2.26377 on 1 procs for 684 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.83610479 -1313.83967138 -1313.83967138 Force two-norm initial, final = 2.76879 3.09632e-05 Force max component initial, final = 2.65082 1.77677e-05 Final line search alpha, max atom move = 1 1.77677e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6506 | 1.6506 | 1.6506 | 0.0 | 72.92 Neigh | 0.24893 | 0.24893 | 0.24893 | 0.0 | 11.00 Comm | 0.12691 | 0.12691 | 0.12691 | 0.0 | 5.61 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.04 Other | | 0.2363 | | | 10.44 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: 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 = 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 : 1835923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835923 -1313.7826 -1313.7826 356.6074 0.28062447 11.928804 1057.6128 -1313.7826 0 1836000 -1313.7832 -1313.7832 110.77533 91.473219 87.435356 153.41742 -1313.7832 0 1836100 -1313.7832 -1313.7832 -1.2643712 -2.359357 -0.77541348 -0.65834318 -1313.7832 0 1836200 -1313.7832 -1313.7832 -0.030682607 0.10841385 -0.60247116 0.40200949 -1313.7832 0 1836300 -1313.7832 -1313.7832 -0.011073373 -0.0059869892 -0.078549956 0.051316827 -1313.7832 0 1836400 -1313.7832 -1313.7832 0.010803638 -0.0057034004 -0.010196771 0.048311084 -1313.7832 0 1836500 -1313.7832 -1313.7832 6.3091726e-06 -0.0007943266 -5.1113662e-05 0.00086436778 -1313.7832 0 1836600 -1313.7832 -1313.7832 2.3113557e-05 -0.00039341632 -8.7259801e-05 0.00055001679 -1313.7832 0 1836700 -1313.7832 -1313.7832 -4.674185e-09 8.8606753e-08 -1.5338876e-07 5.0759455e-08 -1313.7832 0 1836744 -1313.7832 -1313.7832 -1.6311363e-08 -4.0776535e-08 -3.2359381e-08 2.4201827e-08 -1313.7832 0 Loop time of 2.06282 on 1 procs for 821 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.78264525 -1313.78320203 -1313.78320203 Force two-norm initial, final = 1.11359 6.90041e-11 Force max component initial, final = 1.07645 4.15049e-11 Final line search alpha, max atom move = 1 4.15049e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6136 | 1.6136 | 1.6136 | 0.0 | 78.22 Neigh | 0.20769 | 0.20769 | 0.20769 | 0.0 | 10.07 Comm | 0.092224 | 0.092224 | 0.092224 | 0.0 | 4.47 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.05 Other | | 0.1481 | | | 7.18 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: 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 = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836744 -1313.8158 -1313.8158 -223.37325 12.203254 -58.699478 -623.62354 -1313.8158 0 1836800 -1313.816 -1313.816 -15.512037 -42.254219 15.252395 -19.534289 -1313.816 0 1836900 -1313.816 -1313.816 -0.46142521 2.502739 0.61992703 -4.5069417 -1313.816 0 1837000 -1313.816 -1313.816 0.080256438 0.023772094 0.12621803 0.090779192 -1313.816 0 1837080 -1313.816 -1313.816 0.035138309 -0.053292479 0.0050935961 0.15361381 -1313.816 0 Loop time of 0.990656 on 1 procs for 336 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.81578763 -1313.81598158 -1313.81598158 Force two-norm initial, final = 0.658815 0.000170154 Force max component initial, final = 0.634764 0.000156357 Final line search alpha, max atom move = 1 0.000156357 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75433 | 0.75433 | 0.75433 | 0.0 | 76.14 Neigh | 0.10163 | 0.10163 | 0.10163 | 0.0 | 10.26 Comm | 0.048386 | 0.048386 | 0.048386 | 0.0 | 4.88 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.04 Other | | 0.08586 | | | 8.67 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: 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 = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837080 -1313.936 -1313.936 -708.1875 176.64305 -96.68159 -2204.5239 -1313.936 0 1837100 -1313.9382 -1313.9382 89.634888 87.601883 193.44178 -12.138998 -1313.9382 0 1837200 -1313.9385 -1313.9385 -115.60128 -137.13755 -27.669422 -181.99687 -1313.9385 0 1837300 -1313.9385 -1313.9385 0.49480661 1.9300366 -0.050933954 -0.39468284 -1313.9385 0 1837400 -1313.9385 -1313.9385 -0.10580652 -0.034263664 -0.17748158 -0.1056743 -1313.9385 0 1837500 -1313.9385 -1313.9385 0.53667887 0.56569863 0.33597939 0.70835858 -1313.9385 0 1837600 -1313.9385 -1313.9385 0.30996219 0.2844837 0.038364938 0.60703793 -1313.9385 0 1837700 -1313.9385 -1313.9385 0.069706797 0.017901464 0.06618793 0.125031 -1313.9385 0 Loop time of 1.77227 on 1 procs for 620 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1313.93599065 -1313.93853605 -1313.93853605 Force two-norm initial, final = 2.33182 0.000212076 Force max component initial, final = 2.24384 0.00012726 Final line search alpha, max atom move = 1 0.00012726 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3778 | 1.3778 | 1.3778 | 0.0 | 77.74 Neigh | 0.16382 | 0.16382 | 0.16382 | 0.0 | 9.24 Comm | 0.072762 | 0.072762 | 0.072762 | 0.0 | 4.11 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.04 Other | | 0.157 | | | 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: 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 = 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 : 1837700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837700 -1314.1462 -1314.1462 -1115.6476 316.65581 -24.259289 -3639.3392 -1314.1462 0 1837800 -1314.1535 -1314.1535 17.057399 -48.638681 49.103455 50.707422 -1314.1535 0 1837900 -1314.1536 -1314.1536 -4.5867456 -6.9733147 -2.272868 -4.5140541 -1314.1536 0 1838000 -1314.1536 -1314.1536 1.9179297 6.0288766 4.5632254 -4.8383129 -1314.1536 0 1838100 -1314.1536 -1314.1536 0.67662702 0.61608335 2.1910128 -0.77721512 -1314.1536 0 1838200 -1314.1536 -1314.1536 -0.0093994006 0.0046895076 0.0093109968 -0.042198706 -1314.1536 0 1838300 -1314.1536 -1314.1536 -0.0079143958 -0.032481376 -0.059408242 0.068146431 -1314.1536 0 1838400 -1314.1536 -1314.1536 -0.0025913489 0.0085545669 0.0003975428 -0.016726156 -1314.1536 0 1838500 -1314.1536 -1314.1536 1.7980335e-06 1.6976125e-06 1.8966602e-06 1.7998278e-06 -1314.1536 0 1838551 -1314.1536 -1314.1536 -4.8680199e-08 -2.3615854e-07 -1.1599402e-07 2.0611196e-07 -1314.1536 0 Loop time of 2.41566 on 1 procs for 851 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 = -1314.14621091 -1314.15359941 -1314.15359941 Force two-norm initial, final = 3.85694 3.45328e-10 Force max component initial, final = 3.70387 2.40304e-10 Final line search alpha, max atom move = 1 2.40304e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8732 | 1.8732 | 1.8732 | 0.0 | 77.54 Neigh | 0.24403 | 0.24403 | 0.24403 | 0.0 | 10.10 Comm | 0.084942 | 0.084942 | 0.084942 | 0.0 | 3.52 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.04 Other | | 0.2122 | | | 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: 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 = 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 : 1838551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838551 -1314.4489 -1314.4489 -1625.4266 409.24334 -29.95517 -5255.5681 -1314.4489 0 1838600 -1314.4634 -1314.4634 -259.16647 172.34727 -773.80622 -176.04047 -1314.4634 0 1838700 -1314.4641 -1314.4641 14.91677 23.305529 19.450113 1.9946676 -1314.4641 0 1838800 -1314.4641 -1314.4641 -0.41754934 -1.6820319 0.41547569 0.013908203 -1314.4641 0 1838900 -1314.4641 -1314.4641 8.1475704 5.8222439 7.6932523 10.927215 -1314.4641 0 1839000 -1314.4641 -1314.4641 -0.11173316 -0.18376555 -0.0768651 -0.074568822 -1314.4641 0 1839100 -1314.4641 -1314.4641 -0.062740772 0.0052807775 -0.15952884 -0.033974257 -1314.4641 0 1839200 -1314.4641 -1314.4641 -0.010347342 -0.0045324847 -0.012007792 -0.014501751 -1314.4641 0 1839300 -1314.4641 -1314.4641 -0.00018778069 0.0040149443 -0.0047464598 0.00016817344 -1314.4641 0 1839349 -1314.4641 -1314.4641 5.0967017e-05 -5.9090752e-05 0.00023837501 -2.6383205e-05 -1314.4641 0 Loop time of 2.1107 on 1 procs for 798 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.44890917 -1314.46413487 -1314.46413487 Force two-norm initial, final = 5.55769 2.5592e-07 Force max component initial, final = 5.34788 2.4251e-07 Final line search alpha, max atom move = 1 2.4251e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7091 | 1.7091 | 1.7091 | 0.0 | 80.97 Neigh | 0.15846 | 0.15846 | 0.15846 | 0.0 | 7.51 Comm | 0.060489 | 0.060489 | 0.060489 | 0.0 | 2.87 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.05 Other | | 0.1815 | | | 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: 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 = 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 : 1839349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839349 -1314.8486 -1314.8486 -2084.9218 498.78703 8.3004112 -6761.8529 -1314.8486 0 1839400 -1314.8732 -1314.8732 -691.6776 -323.12667 -911.72723 -840.17892 -1314.8732 0 1839500 -1314.8743 -1314.8743 -135.43603 -278.95542 -112.70834 -14.644339 -1314.8743 0 1839600 -1314.8744 -1314.8744 7.2225787 16.995954 9.6611151 -4.9893327 -1314.8744 0 1839700 -1314.8744 -1314.8744 0.72452617 0.87448068 0.50981393 0.7892839 -1314.8744 0 1839800 -1314.8744 -1314.8744 0.12571543 -1.5604775 0.058395931 1.8792279 -1314.8744 0 1839900 -1314.8744 -1314.8744 0.028001392 -0.20146615 0.22299377 0.062476558 -1314.8744 0 1840000 -1314.8744 -1314.8744 -0.00062583935 8.2777727e-05 -0.0018160994 -0.00014419642 -1314.8744 0 1840081 -1314.8744 -1314.8744 3.1436463e-05 2.6866578e-05 2.7582886e-05 3.9859925e-05 -1314.8744 0 Loop time of 2.15508 on 1 procs for 732 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1314.84861107 -1314.87435583 -1314.87435583 Force two-norm initial, final = 7.14959 6.38672e-08 Force max component initial, final = 6.87898 4.05502e-08 Final line search alpha, max atom move = 1 4.05502e-08 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4972 | 1.4972 | 1.4972 | 0.0 | 69.47 Neigh | 0.36492 | 0.36492 | 0.36492 | 0.0 | 16.93 Comm | 0.080478 | 0.080478 | 0.080478 | 0.0 | 3.73 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.05 Other | | 0.2113 | | | 9.80 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: 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 = 204 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 : 1840081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840081 -1315.3509 -1315.3509 -2549.3799 575.07143 6.020456 -8229.2316 -1315.3509 0 1840100 -1315.3839 -1315.3839 20.369112 153.746 131.1592 -223.79786 -1315.3839 0 1840200 -1315.3899 -1315.3899 61.748914 183.56678 8.740987 -7.0610218 -1315.3899 0 1840300 -1315.39 -1315.39 5.1952837 -18.717539 -11.623755 45.927145 -1315.39 0 1840400 -1315.39 -1315.39 -1.4858092 -0.53790345 -2.7091819 -1.2103423 -1315.39 0 1840500 -1315.39 -1315.39 0.35373813 -0.28874942 1.0537133 0.29625049 -1315.39 0 1840600 -1315.39 -1315.39 -0.015886429 -0.11582942 -0.10898576 0.17715589 -1315.39 0 1840700 -1315.39 -1315.39 -0.000914958 -3.367265e-05 -0.0025574474 -0.0001537539 -1315.39 0 1840717 -1315.39 -1315.39 0.0090469275 0.0079063457 0.0087391655 0.010495271 -1315.39 0 Loop time of 1.44106 on 1 procs for 636 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.35089617 -1315.39001457 -1315.39001457 Force two-norm initial, final = 8.70235 1.6431e-05 Force max component initial, final = 8.36921 1.06737e-05 Final line search alpha, max atom move = 1 1.06737e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97804 | 0.97804 | 0.97804 | 0.0 | 67.87 Neigh | 0.26393 | 0.26393 | 0.26393 | 0.0 | 18.31 Comm | 0.052833 | 0.052833 | 0.052833 | 0.0 | 3.67 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.06 Other | | 0.1453 | | | 10.08 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: 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 = 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 : 1840717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840717 -1315.9625 -1315.9625 -3040.5419 556.66048 17.394217 -9695.6805 -1315.9625 0 1840800 -1316.0172 -1316.0172 104.10354 162.98094 269.21333 -119.88367 -1316.0172 0 1840900 -1316.018 -1316.018 -12.345994 -22.698915 2.2385641 -16.577633 -1316.018 0 1841000 -1316.018 -1316.018 11.735789 0.085851958 13.561324 21.560192 -1316.018 0 1841100 -1316.018 -1316.018 6.7942339 8.206402 11.503712 0.67258724 -1316.018 0 1841200 -1316.018 -1316.018 -0.057893316 1.6114819 -0.12886399 -1.6562979 -1316.018 0 1841300 -1316.018 -1316.018 -0.19872472 -0.4964122 -0.35931713 0.25955518 -1316.018 0 1841400 -1316.018 -1316.018 -0.027589439 -0.0067673459 -0.030271017 -0.045729954 -1316.018 0 1841500 -1316.018 -1316.018 -0.019135677 0.019768879 -0.025535994 -0.051639916 -1316.018 0 1841600 -1316.018 -1316.018 -0.00018914646 0.0031573095 -0.0013224465 -0.0024023024 -1316.018 0 1841700 -1316.018 -1316.018 -2.6361273e-05 -1.1770938e-05 -1.7712689e-06 -6.5541614e-05 -1316.018 0 1841800 -1316.018 -1316.018 -4.064424e-05 -5.1229418e-05 -2.9835377e-05 -4.0867923e-05 -1316.018 0 1841849 -1316.018 -1316.018 7.3227202e-09 7.0979024e-08 -1.0574481e-08 -3.8436382e-08 -1316.018 0 Loop time of 2.27266 on 1 procs for 1132 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1315.96247526 -1316.01798625 -1316.01798625 Force two-norm initial, final = 10.2481 2.86243e-10 Force max component initial, final = 9.85687 7.21234e-11 Final line search alpha, max atom move = 1 7.21234e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6652 | 1.6652 | 1.6652 | 0.0 | 73.27 Neigh | 0.28618 | 0.28618 | 0.28618 | 0.0 | 12.59 Comm | 0.10875 | 0.10875 | 0.10875 | 0.0 | 4.78 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.06 Other | | 0.2109 | | | 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: 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 = 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 : 1841849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841849 -1316.6882 -1316.6882 -3570.6444 412.50994 9.1961623 -11133.639 -1316.6882 0 1841900 -1316.7598 -1316.7598 92.188015 208.96936 147.12692 -79.532241 -1316.7598 0 1842000 -1316.7629 -1316.7629 11.106307 35.637698 -0.56430331 -1.7544731 -1316.7629 0 1842100 -1316.763 -1316.763 -9.906116 -36.181485 12.316776 -5.8536391 -1316.763 0 1842200 -1316.763 -1316.763 -2.850147 -2.1753752 -1.2281594 -5.1469063 -1316.763 0 1842300 -1316.763 -1316.763 -4.9901374 -8.8066497 0.40479881 -6.5685613 -1316.763 0 1842400 -1316.763 -1316.763 0.12874637 -0.17792598 0.24633535 0.31782975 -1316.763 0 1842407 -1316.763 -1316.763 -0.12378057 -0.141757 -0.021069947 -0.20851476 -1316.763 0 Loop time of 1.51231 on 1 procs for 558 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1316.68821365 -1316.76298009 -1316.76298009 Force two-norm initial, final = 11.7599 0.00048539 Force max component initial, final = 11.3137 0.000211889 Final line search alpha, max atom move = 1 0.000211889 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0692 | 1.0692 | 1.0692 | 0.0 | 70.70 Neigh | 0.25947 | 0.25947 | 0.25947 | 0.0 | 17.16 Comm | 0.04913 | 0.04913 | 0.04913 | 0.0 | 3.25 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.04 Other | | 0.1337 | | | 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: 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 = 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 : 1842407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842407 -1317.5318 -1317.5318 -4098.0188 222.01414 36.117038 -12552.188 -1317.5318 0 1842500 -1317.6261 -1317.6261 255.59171 530.42334 -80.523521 316.8753 -1317.6261 0 1842600 -1317.628 -1317.628 99.47537 129.83135 66.487811 102.10695 -1317.628 0 1842700 -1317.628 -1317.628 5.4265676 4.4323153 7.8749108 3.9724767 -1317.628 0 1842800 -1317.628 -1317.628 1.5826708 11.329883 -4.1582318 -2.4236388 -1317.628 0 1842900 -1317.628 -1317.628 -0.92840367 -0.91025006 -0.50928956 -1.3656714 -1317.628 0 1843000 -1317.628 -1317.628 -0.10457689 0.06637149 -0.28387184 -0.096230328 -1317.628 0 1843100 -1317.628 -1317.628 0.0079130713 -0.14990176 0.26236202 -0.088721048 -1317.628 0 1843200 -1317.628 -1317.628 -0.019535731 -0.0038978263 0.04557962 -0.10028899 -1317.628 0 1843300 -1317.628 -1317.628 -0.034023691 0.005593016 -0.063379268 -0.044284821 -1317.628 0 1843400 -1317.628 -1317.628 -0.00040401362 -0.00016326175 -0.00042795548 -0.00062082362 -1317.628 0 1843453 -1317.628 -1317.628 0.0015956243 0.0033037619 0.00040764443 0.0010754667 -1317.628 0 Loop time of 2.04241 on 1 procs for 1046 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1317.5318301 -1317.62798711 -1317.62798711 Force two-norm initial, final = 13.2497 3.57559e-06 Force max component initial, final = 12.7487 3.35328e-06 Final line search alpha, max atom move = 1 3.35328e-06 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4214 | 1.4214 | 1.4214 | 0.0 | 69.60 Neigh | 0.34747 | 0.34747 | 0.34747 | 0.0 | 17.01 Comm | 0.071217 | 0.071217 | 0.071217 | 0.0 | 3.49 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.06 Other | | 0.2008 | | | 9.83 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: 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 = 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 : 1843453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843453 -1318.4909 -1318.4909 -4520.9711 -97.994947 127.33313 -13592.251 -1318.4909 0 1843500 -1318.5997 -1318.5997 57.727487 1063.2617 492.97824 -1383.0574 -1318.5997 0 1843600 -1318.6076 -1318.6076 168.40935 23.534138 531.4783 -49.784391 -1318.6076 0 1843700 -1318.6077 -1318.6077 -4.5151771 -10.366025 -3.672374 0.49286781 -1318.6077 0 1843800 -1318.6077 -1318.6077 -0.4008431 14.938299 -3.2845059 -12.856322 -1318.6077 0 1843900 -1318.6077 -1318.6077 0.95230713 2.5417935 1.0528401 -0.73771215 -1318.6077 0 1844000 -1318.6077 -1318.6077 -0.063263682 0.16786298 -0.22373509 -0.13391894 -1318.6077 0 1844100 -1318.6077 -1318.6077 -0.039706656 -0.044891558 -3.1203712e-05 -0.074197206 -1318.6077 0 1844200 -1318.6077 -1318.6077 8.0844623e-05 -0.0062669525 0.0057353674 0.00077411905 -1318.6077 0 1844300 -1318.6077 -1318.6077 1.9772848e-07 -6.4827519e-06 4.649644e-06 2.4262933e-06 -1318.6077 0 1844361 -1318.6077 -1318.6077 -2.6244602e-08 -1.7224799e-08 -3.1274216e-08 -3.023479e-08 -1318.6077 0 Loop time of 3.61841 on 1 procs for 908 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1318.49090418 -1318.6076831 -1318.6076831 Force two-norm initial, final = 14.361 9.65131e-11 Force max component initial, final = 13.7971 3.17281e-11 Final line search alpha, max atom move = 1 3.17281e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4749 | 2.4749 | 2.4749 | 0.0 | 68.40 Neigh | 0.67904 | 0.67904 | 0.67904 | 0.0 | 18.77 Comm | 0.1425 | 0.1425 | 0.1425 | 0.0 | 3.94 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.013412 | 0.013412 | 0.013412 | 0.0 | 0.37 Other | | 0.3083 | | | 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: 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 = 308 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 : 1844361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844361 -1319.5494 -1319.5494 -4818.2066 -450.49391 332.29084 -14336.417 -1319.5494 0 1844400 -1319.6759 -1319.6759 1037.9921 2822.4536 -798.24333 1089.766 -1319.6759 0 1844500 -1319.6827 -1319.6827 -464.02604 -411.44966 -833.35603 -147.27242 -1319.6827 0 1844600 -1319.6828 -1319.6828 -6.1098797 -26.425845 44.717315 -36.62111 -1319.6828 0 1844700 -1319.6828 -1319.6828 3.8470992 3.447892 3.4075592 4.6858465 -1319.6828 0 1844800 -1319.6828 -1319.6828 -0.2936574 1.7263506 -2.020726 -0.58659679 -1319.6828 0 1844900 -1319.6828 -1319.6828 1.2262543 2.2516424 -0.93115537 2.3582759 -1319.6828 0 1845000 -1319.6828 -1319.6828 0.24544042 -0.39706768 0.18889657 0.94449238 -1319.6828 0 1845100 -1319.6828 -1319.6828 -0.40124922 -0.68215948 -0.18712845 -0.33445972 -1319.6828 0 1845200 -1319.6828 -1319.6828 -0.0005494931 -0.0075752725 -0.013569031 0.019495824 -1319.6828 0 1845300 -1319.6828 -1319.6828 -2.3554443e-05 -3.4207328e-06 -1.5778815e-05 -5.146378e-05 -1319.6828 0 1845400 -1319.6828 -1319.6828 1.1674484e-08 -2.44293e-08 6.2750914e-08 -3.298164e-09 -1319.6828 0 1845407 -1319.6828 -1319.6828 -7.2013087e-10 -5.3671341e-07 3.6989523e-07 1.6465779e-07 -1319.6828 0 Loop time of 3.32385 on 1 procs for 1046 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1319.54941795 -1319.68284442 -1319.68284442 Force two-norm initial, final = 15.1688 8.66242e-10 Force max component initial, final = 14.5436 5.44058e-10 Final line search alpha, max atom move = 1 5.44058e-10 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3188 | 2.3188 | 2.3188 | 0.0 | 69.76 Neigh | 0.53887 | 0.53887 | 0.53887 | 0.0 | 16.21 Comm | 0.12985 | 0.12985 | 0.12985 | 0.0 | 3.91 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.04 Other | | 0.3348 | | | 10.07 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: 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 = 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 : 1845407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845407 -1320.669 -1320.669 -4976.804 -1009.8175 605.62168 -14526.216 -1320.669 0 1845500 -1320.809 -1320.809 443.86921 788.28969 535.71255 7.6053784 -1320.809 0 1845600 -1320.8093 -1320.8093 4.2014503 4.0057728 6.143251 2.455327 -1320.8093 0 1845700 -1320.8094 -1320.8094 -21.800702 -32.666901 -34.655504 1.9202989 -1320.8094 0 1845800 -1320.8094 -1320.8094 2.1453029 -3.3430985 4.9246618 4.8543455 -1320.8094 0 1845900 -1320.8094 -1320.8094 3.8828462 2.1097342 6.4587348 3.0800695 -1320.8094 0 1846000 -1320.8094 -1320.8094 -0.031297557 -0.59353738 0.17956153 0.32008318 -1320.8094 0 1846100 -1320.8094 -1320.8094 -0.040235151 -0.026286002 -0.029533206 -0.064886247 -1320.8094 0 1846200 -1320.8094 -1320.8094 0.0001610454 8.2364763e-05 0.00032395016 7.6821276e-05 -1320.8094 0 1846300 -1320.8094 -1320.8094 -8.0048376e-09 -2.6726677e-08 -5.6559831e-08 5.9271995e-08 -1320.8094 0 1846322 -1320.8094 -1320.8094 4.4682428e-07 6.7675576e-07 2.1425163e-07 4.4946543e-07 -1320.8094 0 Loop time of 3.21817 on 1 procs for 915 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.66902843 -1320.80938714 -1320.80938714 Force two-norm initial, final = 15.4175 8.56399e-10 Force max component initial, final = 14.7267 6.85577e-10 Final line search alpha, max atom move = 1 6.85577e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3249 | 2.3249 | 2.3249 | 0.0 | 72.24 Neigh | 0.54439 | 0.54439 | 0.54439 | 0.0 | 16.92 Comm | 0.10649 | 0.10649 | 0.10649 | 0.0 | 3.31 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.03 Other | | 0.2411 | | | 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: 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 = 214 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 : 1846322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846322 -1321.7808 -1321.7808 -4838.7251 -1706.2596 1025.9469 -13835.863 -1321.7808 0 1846400 -1321.909 -1321.909 -148.31245 -358.84719 -1198.7046 1112.6144 -1321.909 0 1846500 -1321.9105 -1321.9105 -75.588866 40.55246 -153.80621 -113.51285 -1321.9105 0 1846600 -1321.9106 -1321.9106 6.4631222 2.8335978 1.8211304 14.734638 -1321.9106 0 1846700 -1321.9106 -1321.9106 5.2431915 9.9425221 -0.61429793 6.4013503 -1321.9106 0 1846800 -1321.9106 -1321.9106 0.17365773 -3.1556077 4.8340389 -1.1574581 -1321.9106 0 1846900 -1321.9106 -1321.9106 -0.11058738 -0.11385795 -0.074151528 -0.14375266 -1321.9106 0 1847000 -1321.9106 -1321.9106 -0.0036427361 9.2701946e-05 -0.0029369973 -0.0080839131 -1321.9106 0 1847100 -1321.9106 -1321.9106 -4.6214174e-07 1.4506018e-05 -1.3105335e-05 -2.7871078e-06 -1321.9106 0 1847172 -1321.9106 -1321.9106 -1.3762441e-07 -1.2923319e-07 -1.4485762e-07 -1.3878241e-07 -1321.9106 0 Loop time of 2.1352 on 1 procs for 850 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.78082966 -1321.91059287 -1321.91059287 Force two-norm initial, final = 14.7921 3.15693e-10 Force max component initial, final = 14.0179 1.46674e-10 Final line search alpha, max atom move = 1 1.46674e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.476 | 1.476 | 1.476 | 0.0 | 69.12 Neigh | 0.40878 | 0.40878 | 0.40878 | 0.0 | 19.14 Comm | 0.072215 | 0.072215 | 0.072215 | 0.0 | 3.38 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.009011 | 0.009011 | 0.009011 | 0.0 | 0.42 Other | | 0.169 | | | 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: 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 = 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 : 1847172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847172 -1322.7746 -1322.7746 -4339.4547 -2502.448 1602.8455 -12118.762 -1322.7746 0 1847200 -1322.8643 -1322.8643 43.471607 -342.53345 391.86082 81.087443 -1322.8643 0 1847300 -1322.8722 -1322.8722 -209.59763 -405.04537 -247.33204 23.58453 -1322.8722 0 1847400 -1322.8723 -1322.8723 -70.635962 -127.03448 -53.487767 -31.385645 -1322.8723 0 1847500 -1322.8723 -1322.8723 2.2425752 -9.0003473 -0.22867643 15.956749 -1322.8723 0 1847600 -1322.8723 -1322.8723 0.018283723 0.087002144 0.075347358 -0.10749833 -1322.8723 0 1847700 -1322.8723 -1322.8723 -0.0098710945 0.022545663 -0.11514384 0.062984892 -1322.8723 0 1847800 -1322.8723 -1322.8723 -0.0099733133 -0.078813495 0.00260116 0.046292396 -1322.8723 0 1847900 -1322.8723 -1322.8723 0.094667474 0.11212029 0.17598921 -0.0041070823 -1322.8723 0 1847941 -1322.8723 -1322.8723 0.00044267737 0.03992165 -0.0071428341 -0.031450784 -1322.8723 0 Loop time of 1.87259 on 1 procs for 769 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 = -1322.7746088 -1322.87233369 -1322.87233369 Force two-norm initial, final = 13.1781 5.21269e-05 Force max component initial, final = 12.271 4.04027e-05 Final line search alpha, max atom move = 1 4.04027e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3709 | 1.3709 | 1.3709 | 0.0 | 73.21 Neigh | 0.26036 | 0.26036 | 0.26036 | 0.0 | 13.90 Comm | 0.07903 | 0.07903 | 0.07903 | 0.0 | 4.22 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.05 Other | | 0.1612 | | | 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: 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 = 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 : 1847941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847941 -1323.5172 -1323.5172 -3271.4386 -3416.224 2346.244 -8744.3359 -1323.5172 0 1848000 -1323.5658 -1323.5658 -129.83003 -239.91795 -176.93203 27.359894 -1323.5658 0 1848100 -1323.5681 -1323.5681 -26.587602 -27.13761 -25.065099 -27.560097 -1323.5681 0 1848200 -1323.5681 -1323.5681 2.2541781 3.4613888 7.094781 -3.7936354 -1323.5681 0 1848300 -1323.5681 -1323.5681 -3.7841289 -1.7794763 -8.0169919 -1.5559183 -1323.5681 0 1848400 -1323.5681 -1323.5681 -0.39826694 -0.16810548 0.48281709 -1.5095124 -1323.5681 0 1848500 -1323.5681 -1323.5681 -0.13198603 -0.44848985 -0.73340003 0.78593178 -1323.5681 0 1848514 -1323.5681 -1323.5681 0.21317243 -0.07133168 0.57002525 0.14082372 -1323.5681 0 Loop time of 2.04233 on 1 procs for 573 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.51715437 -1323.5681161 -1323.5681161 Force two-norm initial, final = 10.1739 0.000601669 Force max component initial, final = 8.84984 0.000576586 Final line search alpha, max atom move = 1 0.000576586 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5387 | 1.5387 | 1.5387 | 0.0 | 75.34 Neigh | 0.27576 | 0.27576 | 0.27576 | 0.0 | 13.50 Comm | 0.078538 | 0.078538 | 0.078538 | 0.0 | 3.85 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.04 Other | | 0.1485 | | | 7.27 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 = 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 : 1848514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848514 -1323.8979 -1323.8979 -1597.1337 -3628.0526 3144.6678 -4308.0163 -1323.8979 0 1848600 -1323.9105 -1323.9105 89.770044 77.971208 187.00428 4.3346456 -1323.9105 0 1848700 -1323.9109 -1323.9109 -19.711541 -16.201169 -33.929012 -9.0044434 -1323.9109 0 1848800 -1323.9109 -1323.9109 1.0479232 -0.1498857 3.7873187 -0.49366345 -1323.9109 0 1848900 -1323.9109 -1323.9109 -0.089008072 -2.0622961 1.8990488 -0.10377687 -1323.9109 0 1849000 -1323.9109 -1323.9109 -0.31169806 0.44985615 -1.0301936 -0.35475676 -1323.9109 0 1849100 -1323.9109 -1323.9109 0.0062392846 -0.013171822 0.063173176 -0.031283501 -1323.9109 0 1849150 -1323.9109 -1323.9109 -0.047817878 -0.12432353 0.0067489495 -0.025879056 -1323.9109 0 Loop time of 1.2006 on 1 procs for 636 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.89790446 -1323.91085646 -1323.91085646 Force two-norm initial, final = 6.67213 0.000130077 Force max component initial, final = 4.35851 0.000125788 Final line search alpha, max atom move = 1 0.000125788 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87277 | 0.87277 | 0.87277 | 0.0 | 72.69 Neigh | 0.18281 | 0.18281 | 0.18281 | 0.0 | 15.23 Comm | 0.044813 | 0.044813 | 0.044813 | 0.0 | 3.73 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.06 Other | | 0.09933 | | | 8.27 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 = 175 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 : 1849150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849150 -1323.9021 -1323.9021 43.279361 -3701.7155 3720.513 111.04056 -1323.9021 0 1849200 -1323.9032 -1323.9032 2.0810246 11.022736 -0.57045291 -4.2092093 -1323.9032 0 1849300 -1323.9032 -1323.9032 -0.40211358 -0.18739428 -0.68320743 -0.33573904 -1323.9032 0 1849400 -1323.9032 -1323.9032 -0.16600127 -0.091893718 -0.29640419 -0.10970591 -1323.9032 0 1849410 -1323.9032 -1323.9032 -0.041168562 -0.20383306 0.049755492 0.030571885 -1323.9032 0 Loop time of 0.710588 on 1 procs for 260 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.90212181 -1323.9031585 -1323.9031585 Force two-norm initial, final = 5.31032 0.000219708 Force max component initial, final = 3.76353 0.000206247 Final line search alpha, max atom move = 1 0.000206247 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58006 | 0.58006 | 0.58006 | 0.0 | 81.63 Neigh | 0.033558 | 0.033558 | 0.033558 | 0.0 | 4.72 Comm | 0.03091 | 0.03091 | 0.03091 | 0.0 | 4.35 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.04 Other | | 0.06568 | | | 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: 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 = 18 All done Total wall time: 1:25:30 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.82323 3.82323 3.82323 Created orthogonal box = (0 0 0) to (4.68248 2.70343 128.026) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24331 5.40686 6.62203 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 = 11.9068 ghost atom cutoff = 11.9068 binsize = 5.9534, 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 -1298.6529 -1298.6529 115499.94 -9115.8068 -9115.8068 364731.43 -1298.6529 0 100 -1318.6452 -1318.6452 -22.730497 1073.9883 905.11745 -2047.2973 -1318.6452 0 200 -1318.7897 -1318.7897 -1570.102 -959.18704 -972.67917 -2778.4399 -1318.7897 0 300 -1318.8477 -1318.8477 8.3279131 -10.407866 72.935211 -37.543606 -1318.8477 0 400 -1318.8482 -1318.8482 -59.703748 -62.076366 -70.521124 -46.513754 -1318.8482 0 500 -1318.8482 -1318.8482 1.9671474 1.8443376 4.2053816 -0.14827692 -1318.8482 0 600 -1321.1066 -1321.1066 2052.8208 -2022.9822 3135.4965 5045.9482 -1321.1066 0 700 -1322.5329 -1322.5329 1969.472 6243.331 -3055.3061 2720.3913 -1322.5329 0 800 -1323.3022 -1323.3022 2466.3757 -5242.6437 1754.8011 10886.97 -1323.3022 0 900 -1323.4177 -1323.4177 -1838.5366 -590.80627 -1786.4962 -3138.3075 -1323.4177 0 1000 -1323.5949 -1323.5949 -2419.4929 -2291.8841 -890.89087 -4075.7038 -1323.5949 0 1100 -1323.6346 -1323.6346 -72.830977 -525.3805 397.26117 -90.373605 -1323.6346 0 1200 -1323.6407 -1323.6407 -49.01348 236.54489 -423.45234 39.867008 -1323.6407 0 1300 -1323.6447 -1323.6447 13.678043 -22.605373 241.00164 -177.36213 -1323.6447 0 1400 -1323.6456 -1323.6456 -9.0142054 -5.8548875 187.39913 -208.58686 -1323.6456 0 1500 -1323.6468 -1323.6468 -82.324155 420.99863 197.03333 -865.00442 -1323.6468 0 1600 -1323.6474 -1323.6474 -82.809879 79.371234 -66.129815 -261.67106 -1323.6474 0 1700 -1323.6478 -1323.6478 -39.738242 -7.6568491 -96.721464 -14.836413 -1323.6478 0 1800 -1323.6478 -1323.6478 36.971075 91.230042 -16.301682 35.984864 -1323.6478 0 1900 -1323.6479 -1323.6479 8.0292394 -1.1748209 23.852369 1.4101699 -1323.6479 0 2000 -1323.6479 -1323.6479 22.464761 0.36734689 73.668301 -6.641365 -1323.6479 0 2100 -1323.648 -1323.648 -44.944636 -54.851969 -29.22313 -50.758808 -1323.648 0 2200 -1323.648 -1323.648 2.7966055 2.6603238 3.7802914 1.9492014 -1323.648 0 2300 -1323.648 -1323.648 -9.4935571 0.48858024 -19.105626 -9.8636256 -1323.648 0 2400 -1323.648 -1323.648 2.4886146 7.4262003 -1.526734 1.5663775 -1323.648 0 2500 -1323.648 -1323.648 -1.7256789 -1.2019519 -2.0579389 -1.9171458 -1323.648 0 2600 -1323.648 -1323.648 0.20570374 -0.12795488 0.046132911 0.6989332 -1323.648 0 2700 -1323.648 -1323.648 0.82037211 2.7595812 1.5444906 -1.8429555 -1323.648 0 2800 -1323.648 -1323.648 0.71846984 1.0829751 -0.071462662 1.1438971 -1323.648 0 2900 -1323.648 -1323.648 0.31260549 -0.28921719 1.0113236 0.21571009 -1323.648 0 3000 -1323.648 -1323.648 -0.10574722 -0.48415426 0.54070582 -0.37379321 -1323.648 0 3100 -1323.648 -1323.648 0.49732525 0.17249951 0.64151987 0.67795636 -1323.648 0 3200 -1323.648 -1323.648 0.12068867 0.16653231 0.0729557 0.12257799 -1323.648 0 3300 -1323.648 -1323.648 -0.012543049 8.4859603e-05 -0.021285235 -0.01642877 -1323.648 0 3310 -1323.648 -1323.648 -0.00030310728 -0.0011030833 0.00010605151 8.7709958e-05 -1323.648 0 Loop time of 10.4209 on 1 procs for 3310 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1298.65286473 -1323.64797743 -1323.64797743 Force two-norm initial, final = 405.185 1.67379e-06 Force max component initial, final = 368.937 1.11846e-06 Final line search alpha, max atom move = 1 1.11846e-06 Iterations, force evaluations = 3310 6615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5029 | 6.5029 | 6.5029 | 0.0 | 62.40 Neigh | 2.6495 | 2.6495 | 2.6495 | 0.0 | 25.43 Comm | 0.40203 | 0.40203 | 0.40203 | 0.0 | 3.86 Output | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.8656 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7894 ave 7894 max 7894 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 = 1527 Dangerous builds = 940 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3310 -1298.5056 -1298.5056 114911.37 23967.817 -41235.925 362002.21 -1298.5056 0 3400 -1318.2032 -1318.2032 8511.0096 659.51968 11046.214 13827.295 -1318.2032 0 3500 -1318.3971 -1318.3971 -116.69902 -641.55986 879.21103 -587.74823 -1318.3971 0 3600 -1319.4918 -1319.4918 -2192.3934 -12355.807 4600.8471 1177.7803 -1319.4918 0 3700 -1321.955 -1321.955 -3541.1563 5536.0869 412.48402 -16572.04 -1321.955 0 3800 -1323.1355 -1323.1355 -4033.9002 -1901.4969 -636.79138 -9563.4125 -1323.1355 0 3900 -1323.4753 -1323.4753 -902.1654 -447.39619 -1502.7659 -756.3341 -1323.4753 0 4000 -1323.8082 -1323.8082 -167.4614 -38.038934 -71.559662 -392.7856 -1323.8082 0 4100 -1323.861 -1323.861 85.867313 12.03996 360.17245 -114.61047 -1323.861 0 4200 -1323.8861 -1323.8861 -275.74845 -380.52137 -359.25165 -87.472315 -1323.8861 0 4300 -1323.9397 -1323.9397 142.42361 1246.2978 -1986.743 1167.716 -1323.9397 0 4400 -1323.946 -1323.946 378.62092 542.27107 169.33637 424.25531 -1323.946 0 4500 -1323.9467 -1323.9467 56.054929 168.52143 78.43927 -78.795914 -1323.9467 0 4600 -1323.9468 -1323.9468 4.6670028 9.5818204 13.486858 -9.0676697 -1323.9468 0 4700 -1323.9469 -1323.9469 3.4778742 3.3661183 3.6096063 3.457898 -1323.9469 0 4800 -1323.9469 -1323.9469 -28.759945 -30.348984 -41.642398 -14.288452 -1323.9469 0 4900 -1323.947 -1323.947 -6.6050504 -10.515643 -0.87798989 -8.4215185 -1323.947 0 5000 -1323.947 -1323.947 -3.0726295 -8.7034374 -5.5083208 4.9938696 -1323.947 0 5100 -1323.947 -1323.947 -10.295549 -3.8188674 -15.785807 -11.281971 -1323.947 0 5200 -1323.947 -1323.947 -4.9389224 -0.43932194 -2.8104578 -11.566988 -1323.947 0 5300 -1323.947 -1323.947 -1.6412677 -3.6852161 -5.0070622 3.7684753 -1323.947 0 5400 -1323.947 -1323.947 6.9399844 -1.7135623 16.520475 6.0130405 -1323.947 0 5500 -1323.947 -1323.947 1.3791282 3.0378391 1.5558072 -0.45626164 -1323.947 0 5600 -1323.947 -1323.947 0.38687257 0.10311936 -0.091879562 1.1493779 -1323.947 0 5674 -1323.947 -1323.947 0.15166657 0.30347905 0.039991407 0.11152925 -1323.947 0 Loop time of 9.37788 on 1 procs for 2364 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1298.50555077 -1323.94696987 -1323.94696987 Force two-norm initial, final = 404.418 0.000381167 Force max component initial, final = 366.227 0.000306295 Final line search alpha, max atom move = 1 0.000306295 Iterations, force evaluations = 2364 4724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6143 | 5.6143 | 5.6143 | 0.0 | 59.87 Neigh | 2.3789 | 2.3789 | 2.3789 | 0.0 | 25.37 Comm | 0.44433 | 0.44433 | 0.44433 | 0.0 | 4.74 Output | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9398 | | | 10.02 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: 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 = 1155 Dangerous builds = 694 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5674 -1323.9427 -1323.9427 20.81397 -607.69919 615.15453 54.986566 -1323.9427 0 5700 -1323.9427 -1323.9427 -2.3487203 -10.030617 -3.5226433 6.5070997 -1323.9427 0 5800 -1323.9427 -1323.9427 1.9412688 1.7325924 0.49459805 3.596616 -1323.9427 0 5900 -1323.9427 -1323.9427 -0.2324848 0.040101907 -0.095290892 -0.6422654 -1323.9427 0 6000 -1323.9427 -1323.9427 -0.099346397 -0.19315253 -0.16679719 0.061910531 -1323.9427 0 6100 -1323.9427 -1323.9427 -0.047254385 0.021094762 -0.11652184 -0.046336074 -1323.9427 0 6126 -1323.9427 -1323.9427 9.2808163e-05 0.018197816 -0.0018633275 -0.016056064 -1323.9427 0 Loop time of 0.959948 on 1 procs for 452 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.94270745 -1323.94273731 -1323.94273731 Force two-norm initial, final = 0.876635 2.78795e-05 Force max component initial, final = 0.622257 1.84088e-05 Final line search alpha, max atom move = 1 1.84088e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82301 | 0.82301 | 0.82301 | 0.0 | 85.73 Neigh | 0.013833 | 0.013833 | 0.013833 | 0.0 | 1.44 Comm | 0.026741 | 0.026741 | 0.026741 | 0.0 | 2.79 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.05 Other | | 0.09579 | | | 9.98 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 = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6126 -1323.9303 -1323.9303 60.380554 -600.87062 621.80623 160.20605 -1323.9303 0 6200 -1323.9303 -1323.9303 3.5701294 0.24767044 4.9246722 5.5380455 -1323.9303 0 6300 -1323.9303 -1323.9303 -0.064569097 -0.014961891 0.11176991 -0.29051531 -1323.9303 0 6400 -1323.9303 -1323.9303 0.048250006 -0.011837196 -0.041162289 0.1977495 -1323.9303 0 6500 -1323.9303 -1323.9303 -0.012545903 0.0028131582 -0.03588339 -0.0045674786 -1323.9303 0 6600 -1323.9303 -1323.9303 -0.0025850074 -0.00038643227 -0.0074052884 3.6698519e-05 -1323.9303 0 6690 -1323.9303 -1323.9303 2.7074014e-05 1.4060521e-05 2.1868511e-05 4.5293011e-05 -1323.9303 0 Loop time of 0.921819 on 1 procs for 564 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.93028376 -1323.93032771 -1323.93032771 Force two-norm initial, final = 0.891074 1.60796e-07 Force max component initial, final = 0.628987 4.5816e-08 Final line search alpha, max atom move = 1 4.5816e-08 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77079 | 0.77079 | 0.77079 | 0.0 | 83.62 Neigh | 0.033951 | 0.033951 | 0.033951 | 0.0 | 3.68 Comm | 0.030885 | 0.030885 | 0.030885 | 0.0 | 3.35 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.07 Other | | 0.08545 | | | 9.27 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 = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6690 -1323.9101 -1323.9101 97.953139 -592.58806 626.82131 259.62617 -1323.9101 0 6700 -1323.9102 -1323.9102 -32.049664 -31.20419 16.39903 -81.343832 -1323.9102 0 6800 -1323.9102 -1323.9102 -0.39975228 -3.7667764 -4.3778811 6.9454007 -1323.9102 0 6900 -1323.9102 -1323.9102 -0.10470926 0.14218566 -0.037029446 -0.419284 -1323.9102 0 7000 -1323.9102 -1323.9102 0.19040095 0.62138782 0.17273318 -0.22291815 -1323.9102 0 7100 -1323.9102 -1323.9102 -0.032458662 -0.15093319 0.082311171 -0.028753966 -1323.9102 0 7200 -1323.9102 -1323.9102 -0.00074256521 0.0019005925 -0.0014051409 -0.0027231472 -1323.9102 0 7300 -1323.9102 -1323.9102 -0.00095693359 -0.00019087601 -0.0017454807 -0.00093444409 -1323.9102 0 7313 -1323.9102 -1323.9102 3.9099561e-05 2.3224841e-05 8.1549318e-05 1.2524524e-05 -1323.9102 0 Loop time of 1.42977 on 1 procs for 623 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.91013827 -1323.91020797 -1323.91020797 Force two-norm initial, final = 0.915097 3.39917e-07 Force max component initial, final = 0.634063 8.71477e-08 Final line search alpha, max atom move = 1 8.71477e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1941 | 1.1941 | 1.1941 | 0.0 | 83.52 Neigh | 0.064512 | 0.064512 | 0.064512 | 0.0 | 4.51 Comm | 0.057658 | 0.057658 | 0.057658 | 0.0 | 4.03 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.05 Other | | 0.1127 | | | 7.88 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 = 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 : 7313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7313 -1323.8828 -1323.8828 133.22661 -583.22058 630.16213 352.73827 -1323.8828 0 7400 -1323.8829 -1323.8829 -10.600812 -24.645837 10.916262 -18.072861 -1323.8829 0 7500 -1323.8829 -1323.8829 0.17588209 0.10618748 0.34807979 0.073378995 -1323.8829 0 7541 -1323.8829 -1323.8829 0.012195836 0.13508399 0.012975651 -0.11147214 -1323.8829 0 Loop time of 0.436242 on 1 procs for 228 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.88277039 -1323.88287511 -1323.88287511 Force two-norm initial, final = 0.94592 0.000388108 Force max component initial, final = 0.637449 0.000136654 Final line search alpha, max atom move = 1 0.000136654 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3258 | 0.3258 | 0.3258 | 0.0 | 74.68 Neigh | 0.059457 | 0.059457 | 0.059457 | 0.0 | 13.63 Comm | 0.01531 | 0.01531 | 0.01531 | 0.0 | 3.51 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.06 Other | | 0.03534 | | | 8.10 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 = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7541 -1323.8487 -1323.8487 166.09695 -572.77713 631.87528 439.19271 -1323.8487 0 7600 -1323.8488 -1323.8488 -0.6314158 13.637525 -13.883821 -1.6479512 -1323.8488 0 7700 -1323.8488 -1323.8488 -0.10351713 -1.2496524 2.3794658 -1.4403649 -1323.8488 0 7800 -1323.8488 -1323.8488 0.21696394 0.92324795 -0.68240182 0.41004568 -1323.8488 0 7900 -1323.8488 -1323.8488 0.0070539186 -0.015853677 -0.0016262896 0.038641722 -1323.8488 0 7980 -1323.8488 -1323.8488 0.032783173 0.037435866 0.042214692 0.018698962 -1323.8488 0 Loop time of 0.825145 on 1 procs for 439 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.84870134 -1323.84884836 -1323.84884836 Force two-norm initial, final = 0.980768 6.95906e-05 Force max component initial, final = 0.639189 4.27023e-05 Final line search alpha, max atom move = 1 4.27023e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67976 | 0.67976 | 0.67976 | 0.0 | 82.38 Neigh | 0.041176 | 0.041176 | 0.041176 | 0.0 | 4.99 Comm | 0.024739 | 0.024739 | 0.024739 | 0.0 | 3.00 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.06 Other | | 0.0789 | | | 9.56 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 = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7980 -1323.8085 -1323.8085 196.47256 -561.72335 631.9832 519.15783 -1323.8085 0 8000 -1323.8086 -1323.8086 -6.5914334 45.422709 -3.2142775 -61.982731 -1323.8086 0 8100 -1323.8087 -1323.8087 -2.1682867 -0.64838545 -17.235674 11.379199 -1323.8087 0 8200 -1323.8087 -1323.8087 -0.85807139 -2.1289869 -0.52805809 0.082830852 -1323.8087 0 8300 -1323.8087 -1323.8087 0.34863792 0.94387243 0.70686714 -0.60482579 -1323.8087 0 8400 -1323.8087 -1323.8087 -0.034199012 -0.021062177 -0.052803492 -0.028731367 -1323.8087 0 8500 -1323.8087 -1323.8087 -4.6447189e-05 -8.2941075e-05 -1.3360298e-05 -4.3040194e-05 -1323.8087 0 8562 -1323.8087 -1323.8087 -5.9259347e-07 5.2706504e-06 -8.5398172e-06 1.4913864e-06 -1323.8087 0 Loop time of 1.36264 on 1 procs for 582 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.80846838 -1323.80866155 -1323.80866155 Force two-norm initial, final = 1.01765 1.36405e-08 Force max component initial, final = 0.639309 8.63863e-09 Final line search alpha, max atom move = 1 8.63863e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.071 | 1.071 | 1.071 | 0.0 | 78.60 Neigh | 0.10709 | 0.10709 | 0.10709 | 0.0 | 7.86 Comm | 0.063311 | 0.063311 | 0.063311 | 0.0 | 4.65 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.05 Other | | 0.1205 | | | 8.84 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: 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 = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8562 -1323.7626 -1323.7626 224.24713 -549.89972 630.4749 592.16622 -1323.7626 0 8600 -1323.7628 -1323.7628 5.043391 2.6562512 8.743773 3.7301488 -1323.7628 0 8700 -1323.7629 -1323.7629 -1.037251 -0.82378609 -1.8819956 -0.40597135 -1323.7629 0 8800 -1323.7629 -1323.7629 -0.66492639 -0.68770323 -0.75301536 -0.55406056 -1323.7629 0 8815 -1323.7629 -1323.7629 0.010046574 0.017098097 -0.0059346609 0.018976286 -1323.7629 0 Loop time of 0.768599 on 1 procs for 253 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.76261385 -1323.76285614 -1323.76285614 Force two-norm initial, final = 1.05439 0.000170048 Force max component initial, final = 0.637795 3.38164e-05 Final line search alpha, max atom move = 1 3.38164e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59631 | 0.59631 | 0.59631 | 0.0 | 77.58 Neigh | 0.1066 | 0.1066 | 0.1066 | 0.0 | 13.87 Comm | 0.017359 | 0.017359 | 0.017359 | 0.0 | 2.26 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.04 Other | | 0.04798 | | | 6.24 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 = 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 : 8815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8815 -1323.7117 -1323.7117 249.49505 -537.41107 627.51421 658.382 -1323.7117 0 8900 -1323.712 -1323.712 -17.365506 -20.451362 -33.159305 1.5141477 -1323.712 0 9000 -1323.712 -1323.712 0.25583234 0.64182731 1.5315184 -1.4058487 -1323.712 0 9100 -1323.712 -1323.712 -0.19942109 0.25943326 -1.2589119 0.40121542 -1323.712 0 9200 -1323.712 -1323.712 -0.073204589 0.028430335 -0.081115524 -0.16692858 -1323.712 0 9300 -1323.712 -1323.712 -0.20285298 -0.38500362 0.074127624 -0.29768296 -1323.712 0 9320 -1323.712 -1323.712 -0.034908557 -0.018649447 -0.077276334 -0.0087998896 -1323.712 0 Loop time of 0.962436 on 1 procs for 505 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.71168281 -1323.71197481 -1323.71197481 Force two-norm initial, final = 1.08969 0.00010349 Force max component initial, final = 0.66604 7.81742e-05 Final line search alpha, max atom move = 1 7.81742e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78565 | 0.78565 | 0.78565 | 0.0 | 81.63 Neigh | 0.061647 | 0.061647 | 0.061647 | 0.0 | 6.41 Comm | 0.031296 | 0.031296 | 0.031296 | 0.0 | 3.25 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.06 Other | | 0.08315 | | | 8.64 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: 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 = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9320 -1323.6562 -1323.6562 272.12761 -524.46844 623.07742 717.77387 -1323.6562 0 9400 -1323.6565 -1323.6565 -7.8146809 -11.201117 20.562816 -32.805742 -1323.6565 0 9500 -1323.6566 -1323.6566 -2.4446449 -5.241535 4.8042239 -6.8966236 -1323.6566 0 9600 -1323.6566 -1323.6566 0.79325462 0.92269484 0.30185115 1.1552179 -1323.6566 0 9700 -1323.6566 -1323.6566 -0.081916643 0.0089175659 -0.22451443 -0.030153067 -1323.6566 0 9800 -1323.6566 -1323.6566 0.029115472 -0.063942493 0.21641841 -0.065129504 -1323.6566 0 9846 -1323.6566 -1323.6566 0.0096211937 0.025975012 0.021276702 -0.018388133 -1323.6566 0 Loop time of 0.847618 on 1 procs for 526 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.65621476 -1323.65655574 -1323.65655574 Force two-norm initial, final = 1.12241 4.01161e-05 Force max component initial, final = 0.726139 2.62795e-05 Final line search alpha, max atom move = 1 2.62795e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65576 | 0.65576 | 0.65576 | 0.0 | 77.37 Neigh | 0.080887 | 0.080887 | 0.080887 | 0.0 | 9.54 Comm | 0.03167 | 0.03167 | 0.03167 | 0.0 | 3.74 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.07 Other | | 0.07861 | | | 9.27 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 = 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 : 9846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9846 -1323.5967 -1323.5967 292.31876 -511.0264 617.47454 770.50813 -1323.5967 0 9900 -1323.5971 -1323.5971 9.0483335 24.441943 -6.954942 9.6579996 -1323.5971 0 10000 -1323.5971 -1323.5971 0.60931202 -0.7419861 1.0652835 1.5046386 -1323.5971 0 10100 -1323.5971 -1323.5971 0.0056531993 0.60346302 -0.79739283 0.21088941 -1323.5971 0 10200 -1323.5971 -1323.5971 0.089726113 0.069689269 0.10253555 0.096953522 -1323.5971 0 10300 -1323.5971 -1323.5971 -0.14084011 0.0033512009 -0.22635054 -0.199521 -1323.5971 0 10400 -1323.5971 -1323.5971 0.00067412067 0.0010431579 0.00064725197 0.00033195217 -1323.5971 0 10500 -1323.5971 -1323.5971 1.2953163e-05 -3.9643766e-05 3.2783057e-05 4.5720199e-05 -1323.5971 0 10562 -1323.5971 -1323.5971 3.705782e-07 7.7303199e-06 -8.0347327e-06 1.4161474e-06 -1323.5971 0 Loop time of 1.42031 on 1 procs for 716 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 = -1323.59674039 -1323.59712777 -1323.59712777 Force two-norm initial, final = 1.15192 1.57063e-08 Force max component initial, final = 0.779508 8.12855e-09 Final line search alpha, max atom move = 1 8.12855e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1329 | 1.1329 | 1.1329 | 0.0 | 79.77 Neigh | 0.079587 | 0.079587 | 0.079587 | 0.0 | 5.60 Comm | 0.053339 | 0.053339 | 0.053339 | 0.0 | 3.76 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.06 Other | | 0.1535 | | | 10.81 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: 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 = 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 : 10562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10562 -1323.5338 -1323.5338 309.97888 -497.32446 610.50582 816.75527 -1323.5338 0 10600 -1323.5342 -1323.5342 64.859546 55.692304 100.67986 38.206475 -1323.5342 0 10700 -1323.5342 -1323.5342 8.7223566 -21.167703 7.8487581 39.486015 -1323.5342 0 10800 -1323.5342 -1323.5342 -1.0912618 -1.1917692 -1.0546341 -1.0273822 -1323.5342 0 10900 -1323.5342 -1323.5342 -0.10702188 0.17807041 -0.19551566 -0.3036204 -1323.5342 0 11000 -1323.5342 -1323.5342 -2.1789859e-05 -0.0012835871 0.0020689936 -0.0008507761 -1323.5342 0 11075 -1323.5342 -1323.5342 5.4353036e-07 -2.496946e-06 2.7457796e-06 1.3817574e-06 -1323.5342 0 Loop time of 0.980445 on 1 procs for 513 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 = -1323.53377566 -1323.53420616 -1323.53420616 Force two-norm initial, final = 1.1776 4.03246e-09 Force max component initial, final = 0.826318 2.77793e-09 Final line search alpha, max atom move = 1 2.77793e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74404 | 0.74404 | 0.74404 | 0.0 | 75.89 Neigh | 0.12397 | 0.12397 | 0.12397 | 0.0 | 12.64 Comm | 0.032761 | 0.032761 | 0.032761 | 0.0 | 3.34 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.06 Other | | 0.07897 | | | 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: 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 = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11075 -1323.4679 -1323.4679 346.32395 -433.86168 612.9922 859.84134 -1323.4679 0 11100 -1323.4683 -1323.4683 35.527554 39.691072 142.50648 -75.614888 -1323.4683 0 11200 -1323.4683 -1323.4683 -0.20274618 28.026771 -16.923107 -11.711902 -1323.4683 0 11300 -1323.4683 -1323.4683 0.53503827 0.31911376 0.53718879 0.74881225 -1323.4683 0 11400 -1323.4683 -1323.4683 -0.65053319 -1.5099977 -0.34632557 -0.095276329 -1323.4683 0 11500 -1323.4683 -1323.4683 -0.040996245 -0.039841349 -0.038562867 -0.044584518 -1323.4683 0 11600 -1323.4683 -1323.4683 -2.7508857e-05 6.5095873e-05 -7.4058761e-06 -0.00014021657 -1323.4683 0 11700 -1323.4683 -1323.4683 1.2233911e-07 -6.4269167e-07 -5.083012e-06 6.092721e-06 -1323.4683 0 11800 -1323.4683 -1323.4683 5.6306721e-08 -6.3478996e-07 -3.2833685e-08 8.3654381e-07 -1323.4683 0 11854 -1323.4683 -1323.4683 1.2155612e-07 9.183947e-08 1.1032926e-07 1.6249963e-07 -1323.4683 0 Loop time of 1.34858 on 1 procs for 779 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.46785997 -1323.46833113 -1323.46833113 Force two-norm initial, final = 1.18774 2.89588e-10 Force max component initial, final = 0.869935 1.64406e-10 Final line search alpha, max atom move = 1 1.64406e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0554 | 1.0554 | 1.0554 | 0.0 | 78.26 Neigh | 0.11057 | 0.11057 | 0.11057 | 0.0 | 8.20 Comm | 0.046738 | 0.046738 | 0.046738 | 0.0 | 3.47 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.06 Other | | 0.1348 | | | 10.00 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: 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 = 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 : 11854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11854 -1323.3995 -1323.3995 337.99307 -469.5148 593.07284 890.42117 -1323.3995 0 11900 -1323.4 -1323.4 11.45083 56.645546 -51.463115 29.170058 -1323.4 0 12000 -1323.4 -1323.4 -1.7865268 -4.8867393 -0.34410807 -0.12873296 -1323.4 0 12100 -1323.4 -1323.4 -0.74124313 -0.32725526 -1.0743745 -0.82209962 -1323.4 0 12200 -1323.4 -1323.4 0.29441178 0.29475987 0.52022749 0.06824797 -1323.4 0 12240 -1323.4 -1323.4 -0.022476545 -0.010032059 -0.029137294 -0.028260282 -1323.4 0 Loop time of 0.735184 on 1 procs for 386 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.39948519 -1323.39998842 -1323.39998842 Force two-norm initial, final = 1.21629 5.29662e-05 Force max component initial, final = 0.900903 2.94804e-05 Final line search alpha, max atom move = 1 2.94804e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52028 | 0.52028 | 0.52028 | 0.0 | 70.77 Neigh | 0.12925 | 0.12925 | 0.12925 | 0.0 | 17.58 Comm | 0.025776 | 0.025776 | 0.025776 | 0.0 | 3.51 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.06 Other | | 0.05937 | | | 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: 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 = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12240 -1323.3292 -1323.3292 411.78766 -354.35231 586.40673 1003.3086 -1323.3292 0 12300 -1323.3298 -1323.3298 -41.470044 -39.219125 -17.288669 -67.902338 -1323.3298 0 12400 -1323.3298 -1323.3298 -1.8868346 -0.93087368 -3.0365837 -1.6930463 -1323.3298 0 12500 -1323.3298 -1323.3298 -1.5259267 1.0136454 0.7722159 -6.3636414 -1323.3298 0 12568 -1323.3298 -1323.3298 0.12468547 0.17207432 0.21921871 -0.01723663 -1323.3298 0 Loop time of 0.693291 on 1 procs for 328 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.32924261 -1323.32980552 -1323.32980552 Force two-norm initial, final = 1.26491 0.000479291 Force max component initial, final = 1.01515 0.00022181 Final line search alpha, max atom move = 1 0.00022181 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47106 | 0.47106 | 0.47106 | 0.0 | 67.95 Neigh | 0.14497 | 0.14497 | 0.14497 | 0.0 | 20.91 Comm | 0.024962 | 0.024962 | 0.024962 | 0.0 | 3.60 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.06 Other | | 0.05178 | | | 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: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 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 : 12568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12568 -1323.2575 -1323.2575 356.83056 -440.93923 571.76967 939.66123 -1323.2575 0 12600 -1323.258 -1323.258 -106.42028 -76.556623 -246.69396 3.9897518 -1323.258 0 12700 -1323.258 -1323.258 -30.757104 -13.476472 -40.348815 -38.446026 -1323.258 0 12800 -1323.258 -1323.258 -0.045951634 -0.69497538 -0.019974249 0.57709473 -1323.258 0 12900 -1323.258 -1323.258 -0.11359253 -1.0744129 0.0097918542 0.72384344 -1323.258 0 13000 -1323.258 -1323.258 -0.10686532 -0.1486693 -0.03800325 -0.13392341 -1323.258 0 13100 -1323.258 -1323.258 -0.00077973462 0.0010162964 -0.00272672 -0.00062878028 -1323.258 0 13200 -1323.258 -1323.258 -0.00048225288 -0.000611967 -0.0027704476 0.0019356559 -1323.258 0 13300 -1323.258 -1323.258 0.00027494352 0.00029814393 0.00021579041 0.00031089622 -1323.258 0 13366 -1323.258 -1323.258 -8.2815799e-08 -5.8982777e-08 -1.094536e-07 -8.0011022e-08 -1323.258 0 Loop time of 1.79976 on 1 procs for 798 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.25747126 -1323.25802605 -1323.25802605 Force two-norm initial, final = 1.23649 2.04346e-10 Force max component initial, final = 0.950791 1.10751e-10 Final line search alpha, max atom move = 1 1.10751e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4394 | 1.4394 | 1.4394 | 0.0 | 79.97 Neigh | 0.12986 | 0.12986 | 0.12986 | 0.0 | 7.22 Comm | 0.076241 | 0.076241 | 0.076241 | 0.0 | 4.24 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.05 Other | | 0.1532 | | | 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: 60026 ave 60026 max 60026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60026 Ave neighs/atom = 517.466 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13366 -1323.1845 -1323.1845 363.2621 -426.71326 559.691 956.80856 -1323.1845 0 13400 -1323.185 -1323.185 94.007487 134.93372 34.413758 112.67499 -1323.185 0 13500 -1323.185 -1323.185 5.6810978 2.8377736 22.655703 -8.450183 -1323.185 0 13600 -1323.185 -1323.185 -1.1938297 0.85923677 -3.2141022 -1.2266236 -1323.185 0 13700 -1323.185 -1323.185 -0.48920978 -1.599106 0.72212554 -0.59064882 -1323.185 0 13784 -1323.185 -1323.185 0.50615304 1.007918 0.41425867 0.09628245 -1323.185 0 Loop time of 0.946403 on 1 procs for 418 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.18445697 -1323.18502884 -1323.18502884 Force two-norm initial, final = 1.24046 0.00116207 Force max component initial, final = 0.968174 0.00101996 Final line search alpha, max atom move = 1 0.00101996 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71413 | 0.71413 | 0.71413 | 0.0 | 75.46 Neigh | 0.10436 | 0.10436 | 0.10436 | 0.0 | 11.03 Comm | 0.029243 | 0.029243 | 0.029243 | 0.0 | 3.09 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.06 Other | | 0.09805 | | | 10.36 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: 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 = 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 : 13784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13784 -1323.1107 -1323.1107 410.61856 -369.08481 606.45495 994.48555 -1323.1107 0 13800 -1323.1112 -1323.1112 -88.505553 -363.64298 -143.9312 242.05752 -1323.1112 0 13900 -1323.1113 -1323.1113 55.890321 82.661349 45.356617 39.652997 -1323.1113 0 14000 -1323.1113 -1323.1113 1.1871162 -2.0939689 3.5132791 2.1420384 -1323.1113 0 14100 -1323.1113 -1323.1113 0.14135855 0.30308112 0.41276272 -0.29176819 -1323.1113 0 14200 -1323.1113 -1323.1113 -0.28198407 -0.020434233 -0.58554991 -0.23996807 -1323.1113 0 14300 -1323.1113 -1323.1113 -0.022982942 0.015960975 -0.016682787 -0.068227014 -1323.1113 0 14400 -1323.1113 -1323.1113 -0.027026138 -0.013216061 -0.021688468 -0.046173885 -1323.1113 0 14500 -1323.1113 -1323.1113 0.00034830109 0.0003764934 0.00030678817 0.00036162169 -1323.1113 0 14600 -1323.1113 -1323.1113 3.0241937e-07 -9.1752137e-07 5.8814477e-06 -4.0566682e-06 -1323.1113 0 14602 -1323.1113 -1323.1113 5.1476219e-07 5.1773936e-07 4.8000133e-07 5.4654589e-07 -1323.1113 0 Loop time of 1.37333 on 1 procs for 818 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 = -1323.11067416 -1323.11127371 -1323.11127371 Force two-norm initial, final = 1.2753 1.30153e-09 Force max component initial, final = 1.00633 5.53055e-10 Final line search alpha, max atom move = 1 5.53055e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1031 | 1.1031 | 1.1031 | 0.0 | 80.32 Neigh | 0.097144 | 0.097144 | 0.097144 | 0.0 | 7.07 Comm | 0.048394 | 0.048394 | 0.048394 | 0.0 | 3.52 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.07 Other | | 0.1235 | | | 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: 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 = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14602 -1323.0365 -1323.0365 370.45808 -397.97749 533.32049 976.03124 -1323.0365 0 14700 -1323.0371 -1323.0371 -21.6345 -38.674977 -38.385054 12.156531 -1323.0371 0 14800 -1323.0371 -1323.0371 0.97128838 3.5970831 -0.11457887 -0.56863913 -1323.0371 0 14900 -1323.0371 -1323.0371 -0.29254695 0.43342319 -0.84090095 -0.47016309 -1323.0371 0 15000 -1323.0371 -1323.0371 0.034529485 0.09723349 -0.33112342 0.33747839 -1323.0371 0 15100 -1323.0371 -1323.0371 -0.01009314 -0.0089941257 -0.0079866404 -0.013298654 -1323.0371 0 15103 -1323.0371 -1323.0371 -0.014429734 -0.010057092 -0.018378488 -0.014853622 -1323.0371 0 Loop time of 0.894591 on 1 procs for 501 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 = -1323.03651399 -1323.03712688 -1323.03712688 Force two-norm initial, final = 1.23557 2.88996e-05 Force max component initial, final = 0.987699 1.85986e-05 Final line search alpha, max atom move = 1 1.85986e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69417 | 0.69417 | 0.69417 | 0.0 | 77.60 Neigh | 0.073784 | 0.073784 | 0.073784 | 0.0 | 8.25 Comm | 0.031339 | 0.031339 | 0.031339 | 0.0 | 3.50 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.07 Other | | 0.09454 | | | 10.57 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: 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 = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15103 -1322.9624 -1322.9624 371.14555 -383.53314 518.86947 978.10032 -1322.9624 0 15200 -1322.963 -1322.963 3.1725366 3.3317595 4.0999644 2.085886 -1322.963 0 15300 -1322.963 -1322.963 -0.51168639 -0.53829695 -1.6468395 0.65007725 -1322.963 0 15400 -1322.963 -1322.963 -0.38337719 -0.60389326 0.18859357 -0.73483186 -1322.963 0 15500 -1322.963 -1322.963 -0.16635838 -0.17086352 -0.14435031 -0.1838613 -1322.963 0 15600 -1322.963 -1322.963 -0.0048988092 -0.030228373 -0.0061751886 0.021707134 -1322.963 0 15700 -1322.963 -1322.963 -0.0010745161 0.0013184771 -0.00033929798 -0.0042027273 -1322.963 0 15800 -1322.963 -1322.963 -0.00077213998 -0.0024075263 -0.00096978911 0.0010608955 -1322.963 0 15900 -1322.963 -1322.963 -9.5986124e-08 5.6381153e-06 -1.7197271e-05 1.1271198e-05 -1322.963 0 15966 -1322.963 -1322.963 1.5808691e-08 2.5841006e-09 9.6669699e-09 3.5175003e-08 -1322.963 0 Loop time of 1.82178 on 1 procs for 863 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.96241722 -1322.96300819 -1322.96300819 Force two-norm initial, final = 1.22639 6.43501e-11 Force max component initial, final = 0.989834 3.55967e-11 Final line search alpha, max atom move = 1 3.55967e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4911 | 1.4911 | 1.4911 | 0.0 | 81.85 Neigh | 0.062637 | 0.062637 | 0.062637 | 0.0 | 3.44 Comm | 0.065572 | 0.065572 | 0.065572 | 0.0 | 3.60 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.016143 | 0.016143 | 0.016143 | 0.0 | 0.89 Other | | 0.1862 | | | 10.22 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: 59930 ave 59930 max 59930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59930 Ave neighs/atom = 516.638 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 : 15966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15966 -1322.8885 -1322.8885 455.31459 -323.53036 509.29752 1180.1766 -1322.8885 0 16000 -1322.8891 -1322.8891 65.687946 114.89003 107.88785 -25.714038 -1322.8891 0 16100 -1322.8892 -1322.8892 1.3505218 3.852176 0.69802119 -0.49863184 -1322.8892 0 16200 -1322.8892 -1322.8892 -0.65018217 -0.32575036 -2.7963385 1.1715423 -1322.8892 0 16300 -1322.8892 -1322.8892 0.18760718 0.13905652 0.72511053 -0.30134552 -1322.8892 0 16400 -1322.8892 -1322.8892 -0.14037986 0.67669219 -0.61124395 -0.48658782 -1322.8892 0 16500 -1322.8892 -1322.8892 -0.046061234 -0.031015071 -0.069007739 -0.038160891 -1322.8892 0 16583 -1322.8892 -1322.8892 5.57637e-05 -0.003815327 0.0013157718 0.0026668463 -1322.8892 0 Loop time of 1.154 on 1 procs for 617 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 = -1322.88851122 -1322.88916587 -1322.88916587 Force two-norm initial, final = 1.37822 4.98911e-06 Force max component initial, final = 1.19438 3.8615e-06 Final line search alpha, max atom move = 1 3.8615e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90232 | 0.90232 | 0.90232 | 0.0 | 78.19 Neigh | 0.086131 | 0.086131 | 0.086131 | 0.0 | 7.46 Comm | 0.039749 | 0.039749 | 0.039749 | 0.0 | 3.44 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.07 Other | | 0.1249 | | | 10.82 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: 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 = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16583 -1322.8153 -1322.8153 368.25714 -354.89991 489.33536 970.33598 -1322.8153 0 16600 -1322.8158 -1322.8158 230.72334 178.14405 -38.574956 552.60092 -1322.8158 0 16700 -1322.8159 -1322.8159 -1.9640119 1.4527941 -2.1851091 -5.1597207 -1322.8159 0 16800 -1322.8159 -1322.8159 -0.22148421 5.3154074 1.1957187 -7.1755786 -1322.8159 0 16900 -1322.8159 -1322.8159 0.010653835 -0.019626369 -0.035803667 0.087391542 -1322.8159 0 17000 -1322.8159 -1322.8159 0.0083348775 0.013868375 0.0066619044 0.0044743532 -1322.8159 0 17026 -1322.8159 -1322.8159 0.0020746162 0.0043207378 -0.0009908154 0.002893926 -1322.8159 0 Loop time of 0.935654 on 1 procs for 443 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 = -1322.81534235 -1322.81592142 -1322.81592142 Force two-norm initial, final = 1.19783 5.3985e-06 Force max component initial, final = 0.982056 4.37319e-06 Final line search alpha, max atom move = 1 4.37319e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72931 | 0.72931 | 0.72931 | 0.0 | 77.95 Neigh | 0.086511 | 0.086511 | 0.086511 | 0.0 | 9.25 Comm | 0.030848 | 0.030848 | 0.030848 | 0.0 | 3.30 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.06 Other | | 0.0883 | | | 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: 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 = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17026 -1322.7428 -1322.7428 365.03105 -340.97888 474.18696 961.88506 -1322.7428 0 17100 -1322.7434 -1322.7434 -2.5530602 -1.7930758 -1.6281319 -4.237973 -1322.7434 0 17200 -1322.7434 -1322.7434 0.25270641 1.2188017 -0.78762119 0.32693867 -1322.7434 0 17300 -1322.7434 -1322.7434 -0.1227694 0.078821426 -0.92163263 0.474503 -1322.7434 0 17400 -1322.7434 -1322.7434 -0.071372699 -0.15861723 -0.1652445 0.10974363 -1322.7434 0 17500 -1322.7434 -1322.7434 0.0043751133 -0.013386118 0.084142891 -0.057631433 -1322.7434 0 17548 -1322.7434 -1322.7434 0.0077513297 0.013536153 0.0042635219 0.0054543138 -1322.7434 0 Loop time of 1.11391 on 1 procs for 522 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.74284094 -1322.74340829 -1322.74340829 Force two-norm initial, final = 1.17958 1.5453e-05 Force max component initial, final = 0.973538 1.37009e-05 Final line search alpha, max atom move = 1 1.37009e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88752 | 0.88752 | 0.88752 | 0.0 | 79.68 Neigh | 0.083686 | 0.083686 | 0.083686 | 0.0 | 7.51 Comm | 0.034113 | 0.034113 | 0.034113 | 0.0 | 3.06 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.06 Other | | 0.1078 | | | 9.68 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: 59915 ave 59915 max 59915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59915 Ave neighs/atom = 516.509 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17548 -1322.6713 -1322.6713 360.54808 -327.19314 458.70614 950.13124 -1322.6713 0 17600 -1322.6718 -1322.6718 -134.10132 -151.90172 -203.10584 -47.296411 -1322.6718 0 17700 -1322.6719 -1322.6719 0.48310742 -2.4017811 0.7631422 3.0879611 -1322.6719 0 17800 -1322.6719 -1322.6719 -0.50344531 0.018765221 -0.47841871 -1.0506825 -1322.6719 0 17900 -1322.6719 -1322.6719 1.06843 -0.24885034 1.3016277 2.1525126 -1322.6719 0 18000 -1322.6719 -1322.6719 -0.054177336 0.10646681 -0.10294705 -0.16605177 -1322.6719 0 18100 -1322.6719 -1322.6719 -0.0033989166 -0.029423078 0.0089754645 0.010250864 -1322.6719 0 18200 -1322.6719 -1322.6719 -0.00013825836 0.00035099406 0.00022742456 -0.00099319368 -1322.6719 0 18300 -1322.6719 -1322.6719 0.00023825484 0.00029919034 0.00028085227 0.00013472191 -1322.6719 0 18381 -1322.6719 -1322.6719 1.3761869e-08 4.9176781e-08 7.1991659e-08 -7.9882834e-08 -1322.6719 0 Loop time of 1.6813 on 1 procs for 833 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 = -1322.67132051 -1322.67187258 -1322.67187258 Force two-norm initial, final = 1.15834 2.93451e-10 Force max component initial, final = 0.961676 8.08529e-11 Final line search alpha, max atom move = 1 8.08529e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3849 | 1.3849 | 1.3849 | 0.0 | 82.37 Neigh | 0.066164 | 0.066164 | 0.066164 | 0.0 | 3.94 Comm | 0.051453 | 0.051453 | 0.051453 | 0.0 | 3.06 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.06 Other | | 0.1776 | | | 10.56 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: 59915 ave 59915 max 59915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59915 Ave neighs/atom = 516.509 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18381 -1322.601 -1322.601 354.887 -313.57444 442.92398 935.31146 -1322.601 0 18400 -1322.6015 -1322.6015 143.38474 15.358827 252.6665 162.12888 -1322.6015 0 18500 -1322.6015 -1322.6015 13.600534 13.946416 6.1291209 20.726064 -1322.6015 0 18600 -1322.6015 -1322.6015 0.74755795 -1.3792622 0.4271203 3.1948157 -1322.6015 0 18700 -1322.6015 -1322.6015 0.50953904 -1.5601151 2.6994458 0.38928647 -1322.6015 0 18800 -1322.6015 -1322.6015 0.022370424 -0.023939229 0.054723048 0.036327453 -1322.6015 0 18900 -1322.6015 -1322.6015 0.0096127993 0.0055581705 -0.0022658137 0.025546041 -1322.6015 0 19000 -1322.6015 -1322.6015 0.0010925493 0.001507849 0.0046329983 -0.0028631995 -1322.6015 0 19100 -1322.6015 -1322.6015 0.00016301152 0.00014689632 0.00019715421 0.00014498402 -1322.6015 0 19200 -1322.6015 -1322.6015 1.9621842e-08 -2.1714979e-07 -8.5651956e-08 3.6166727e-07 -1322.6015 0 19299 -1322.6015 -1322.6015 1.8096422e-07 2.805401e-08 2.4635874e-07 2.6847992e-07 -1322.6015 0 Loop time of 2.0645 on 1 procs for 918 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.60100671 -1322.60154037 -1322.60154037 Force two-norm initial, final = 1.13432 3.82502e-10 Force max component initial, final = 0.94671 2.7175e-10 Final line search alpha, max atom move = 1 2.7175e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6158 | 1.6158 | 1.6158 | 0.0 | 78.27 Neigh | 0.14366 | 0.14366 | 0.14366 | 0.0 | 6.96 Comm | 0.067158 | 0.067158 | 0.067158 | 0.0 | 3.25 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.06 Other | | 0.2364 | | | 11.45 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: 59915 ave 59915 max 59915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59915 Ave neighs/atom = 516.509 Neighbor list builds = 88 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19299 -1322.5321 -1322.5321 348.16021 -300.09202 426.89811 917.67455 -1322.5321 0 19300 -1322.5321 -1322.5321 -252.03633 -364.30376 -177.78167 -214.02355 -1322.5321 0 19400 -1322.5326 -1322.5326 5.0944232 7.9026289 2.1719323 5.2087085 -1322.5326 0 19500 -1322.5326 -1322.5326 -0.08156814 -0.35439455 0.19221277 -0.082522637 -1322.5326 0 19600 -1322.5326 -1322.5326 -2.0222823 -2.37681 -2.4702656 -1.2197713 -1322.5326 0 19700 -1322.5326 -1322.5326 -0.069945298 -0.03185718 0.04793995 -0.22591866 -1322.5326 0 19800 -1322.5326 -1322.5326 0.13850766 0.090670585 0.20057012 0.12428228 -1322.5326 0 19900 -1322.5326 -1322.5326 0.0040751291 0.0017305177 0.0056395778 0.004855292 -1322.5326 0 20000 -1322.5326 -1322.5326 0.00057358426 0.00082161469 0.00038752081 0.00051161728 -1322.5326 0 20098 -1322.5326 -1322.5326 -5.2020015e-07 1.6688307e-07 1.1497276e-06 -2.8772112e-06 -1322.5326 0 Loop time of 1.67186 on 1 procs for 799 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 = -1322.53210623 -1322.53261876 -1322.53261876 Force two-norm initial, final = 1.10771 3.15105e-09 Force max component initial, final = 0.928891 2.91236e-09 Final line search alpha, max atom move = 1 2.91236e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3395 | 1.3395 | 1.3395 | 0.0 | 80.12 Neigh | 0.097095 | 0.097095 | 0.097095 | 0.0 | 5.81 Comm | 0.056322 | 0.056322 | 0.056322 | 0.0 | 3.37 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.06 Other | | 0.1777 | | | 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: 59915 ave 59915 max 59915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59915 Ave neighs/atom = 516.509 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20098 -1322.4649 -1322.4649 382.62427 -270.76209 495.50169 923.13322 -1322.4649 0 20100 -1322.4649 -1322.4649 -9.2169334 142.35133 5.6031199 -175.60525 -1322.4649 0 20200 -1322.4654 -1322.4654 -2.577614 -13.649181 7.1099526 -1.1936139 -1322.4654 0 20300 -1322.4654 -1322.4654 -0.61713361 -0.38997791 -1.1615974 -0.29982558 -1322.4654 0 20400 -1322.4654 -1322.4654 0.073029786 0.041741649 0.10496258 0.072385131 -1322.4654 0 20436 -1322.4654 -1322.4654 0.42864469 0.32137706 0.53779755 0.42675946 -1322.4654 0 Loop time of 0.960708 on 1 procs for 338 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.46487154 -1322.46537597 -1322.46537597 Force two-norm initial, final = 1.13242 0.000831854 Force max component initial, final = 0.934449 0.000544402 Final line search alpha, max atom move = 1 0.000544402 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66566 | 0.66566 | 0.66566 | 0.0 | 69.29 Neigh | 0.16567 | 0.16567 | 0.16567 | 0.0 | 17.24 Comm | 0.02806 | 0.02806 | 0.02806 | 0.0 | 2.92 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.05 Other | | 0.1008 | | | 10.49 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: 59899 ave 59899 max 59899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59899 Ave neighs/atom = 516.371 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 : 20436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20436 -1322.3994 -1322.3994 332.04399 -273.13973 394.32822 874.94347 -1322.3994 0 20500 -1322.3999 -1322.3999 -10.483784 -74.133918 38.914006 3.7685595 -1322.3999 0 20600 -1322.3999 -1322.3999 -1.1961012 -0.29264979 -3.4718004 0.17614647 -1322.3999 0 20700 -1322.3999 -1322.3999 0.10065373 -0.60416243 0.61151765 0.29460595 -1322.3999 0 20800 -1322.3999 -1322.3999 -0.011473877 -0.12118577 0.36306927 -0.27630512 -1322.3999 0 20900 -1322.3999 -1322.3999 0.001187957 -0.0014726857 0.042688902 -0.037652345 -1322.3999 0 21000 -1322.3999 -1322.3999 0.00045759928 0.00043702373 0.00040275002 0.00053302409 -1322.3999 0 21079 -1322.3999 -1322.3999 -1.1414277e-05 0.00026443981 -0.00036216874 6.3486101e-05 -1322.3999 0 Loop time of 1.39303 on 1 procs for 643 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.39944921 -1322.39991299 -1322.39991299 Force two-norm initial, final = 1.04755 4.61391e-07 Force max component initial, final = 0.885702 3.66631e-07 Final line search alpha, max atom move = 1 3.66631e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0688 | 1.0688 | 1.0688 | 0.0 | 76.73 Neigh | 0.090388 | 0.090388 | 0.090388 | 0.0 | 6.49 Comm | 0.060964 | 0.060964 | 0.060964 | 0.0 | 4.38 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.06 Other | | 0.1718 | | | 12.33 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: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21079 -1322.3359 -1322.3359 322.16805 -260.4432 377.24517 849.70217 -1322.3359 0 21100 -1322.3363 -1322.3363 21.221267 51.712844 -80.146647 92.097605 -1322.3363 0 21200 -1322.3364 -1322.3364 -0.024704379 1.2836959 -5.2345964 3.8767874 -1322.3364 0 21300 -1322.3364 -1322.3364 -1.6459674 -2.0422171 -2.0727862 -0.82289889 -1322.3364 0 21400 -1322.3364 -1322.3364 -0.00030694285 -0.00011338171 2.8828377e-05 -0.00083627522 -1322.3364 0 21500 -1322.3364 -1322.3364 -0.00026096027 -0.00021917668 -0.00045073061 -0.00011297353 -1322.3364 0 21586 -1322.3364 -1322.3364 -6.2080721e-08 2.8355794e-07 -1.1931912e-07 -3.5048099e-07 -1322.3364 0 Loop time of 1.22924 on 1 procs for 507 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.33594217 -1322.33637915 -1322.33637915 Force two-norm initial, final = 1.01384 5.49357e-10 Force max component initial, final = 0.860179 3.548e-10 Final line search alpha, max atom move = 1 3.548e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91367 | 0.91367 | 0.91367 | 0.0 | 74.33 Neigh | 0.18009 | 0.18009 | 0.18009 | 0.0 | 14.65 Comm | 0.05481 | 0.05481 | 0.05481 | 0.0 | 4.46 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.05 Other | | 0.07993 | | | 6.50 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: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 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 : 21586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21586 -1322.2745 -1322.2745 375.33093 -232.49075 449.15709 909.32643 -1322.2745 0 21600 -1322.2749 -1322.2749 -150.81937 -104.87137 -126.90949 -220.67725 -1322.2749 0 21700 -1322.275 -1322.275 5.8427708 10.384484 4.5029763 2.6408517 -1322.275 0 21800 -1322.275 -1322.275 0.37588699 -0.66777689 -1.7099515 3.5053893 -1322.275 0 21900 -1322.275 -1322.275 0.016843485 -0.45907764 0.084915885 0.42469221 -1322.275 0 21997 -1322.275 -1322.275 -0.19842352 -0.19320348 -0.20421038 -0.1978567 -1322.275 0 Loop time of 0.783247 on 1 procs for 411 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.27454896 -1322.27498973 -1322.27498973 Force two-norm initial, final = 1.08591 0.000348828 Force max component initial, final = 0.920568 0.00020674 Final line search alpha, max atom move = 1 0.00020674 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57532 | 0.57532 | 0.57532 | 0.0 | 73.45 Neigh | 0.1007 | 0.1007 | 0.1007 | 0.0 | 12.86 Comm | 0.031611 | 0.031611 | 0.031611 | 0.0 | 4.04 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.05 Other | | 0.07513 | | | 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: 59867 ave 59867 max 59867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59867 Ave neighs/atom = 516.095 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 : 21997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21997 -1322.2155 -1322.2155 300.5609 -234.82668 343.14669 793.36268 -1322.2155 0 22000 -1322.2155 -1322.2155 274.86883 134.49699 73.239081 616.87042 -1322.2155 0 22100 -1322.2158 -1322.2158 3.3011826 14.354075 -3.0405417 -1.4099853 -1322.2158 0 22200 -1322.2158 -1322.2158 0.060513646 -0.1704475 0.47742725 -0.12543881 -1322.2158 0 22300 -1322.2158 -1322.2158 0.0889124 0.23336401 0.06659017 -0.033216977 -1322.2158 0 22400 -1322.2158 -1322.2158 0.00062572145 -0.093962093 0.090782529 0.005056728 -1322.2158 0 22500 -1322.2158 -1322.2158 0.00062506791 0.00047096738 0.0013126582 9.1578165e-05 -1322.2158 0 22600 -1322.2158 -1322.2158 -7.0387491e-05 -3.2661278e-05 -4.9949724e-05 -0.00012855147 -1322.2158 0 22700 -1322.2158 -1322.2158 1.8877567e-06 4.3137326e-06 -8.2439079e-06 9.5934455e-06 -1322.2158 0 22800 -1322.2158 -1322.2158 -1.9194316e-08 -1.3224832e-08 -2.1863772e-08 -2.2494343e-08 -1322.2158 0 22816 -1322.2158 -1322.2158 1.8032532e-08 -9.1343917e-09 6.0161241e-08 3.070747e-09 -1322.2158 0 Loop time of 1.69118 on 1 procs for 819 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.21546298 -1322.21584324 -1322.21584324 Force two-norm initial, final = 0.940996 6.35414e-11 Force max component initial, final = 0.803201 6.09086e-11 Final line search alpha, max atom move = 1 6.09086e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3776 | 1.3776 | 1.3776 | 0.0 | 81.46 Neigh | 0.081003 | 0.081003 | 0.081003 | 0.0 | 4.79 Comm | 0.087404 | 0.087404 | 0.087404 | 0.0 | 5.17 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.06 Other | | 0.144 | | | 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: 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 = 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 : 22816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22816 -1322.1587 -1322.1587 289.23937 -222.07193 326.54523 763.24482 -1322.1587 0 22900 -1322.159 -1322.159 -3.3577143 2.6114828 -1.5131748 -11.171451 -1322.159 0 23000 -1322.159 -1322.159 1.3508958 2.4234494 2.9350392 -1.3058011 -1322.159 0 23100 -1322.159 -1322.159 0.0032476603 0.02369872 -0.097250829 0.08329509 -1322.159 0 23179 -1322.159 -1322.159 -0.0038232505 0.0016652971 -0.007237818 -0.0058972306 -1322.159 0 Loop time of 1.1632 on 1 procs for 363 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.15866226 -1322.15901357 -1322.15901357 Force two-norm initial, final = 0.902924 4.76432e-05 Force max component initial, final = 0.772733 1.35275e-05 Final line search alpha, max atom move = 1 1.35275e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82569 | 0.82569 | 0.82569 | 0.0 | 70.98 Neigh | 0.16937 | 0.16937 | 0.16937 | 0.0 | 14.56 Comm | 0.054254 | 0.054254 | 0.054254 | 0.0 | 4.66 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.04 Other | | 0.1134 | | | 9.75 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: 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 = 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 : 23179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23179 -1322.1043 -1322.1043 277.14419 -209.65069 309.68347 731.3998 -1322.1043 0 23200 -1322.1046 -1322.1046 -36.945398 -18.315211 -21.053736 -71.467248 -1322.1046 0 23300 -1322.1046 -1322.1046 -17.004795 2.3789279 -39.85942 -13.533893 -1322.1046 0 23400 -1322.1046 -1322.1046 -1.474724 0.5833632 -1.7795972 -3.227938 -1322.1046 0 23500 -1322.1046 -1322.1046 0.1972741 0.6344539 0.012317992 -0.054949596 -1322.1046 0 23567 -1322.1046 -1322.1046 0.039988731 -0.32803154 0.64588589 -0.19788816 -1322.1046 0 Loop time of 0.742627 on 1 procs for 388 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 = -1322.10428396 -1322.10460624 -1322.10460624 Force two-norm initial, final = 0.863243 0.000805666 Force max component initial, final = 0.740513 0.000653948 Final line search alpha, max atom move = 1 0.000653948 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56463 | 0.56463 | 0.56463 | 0.0 | 76.03 Neigh | 0.090831 | 0.090831 | 0.090831 | 0.0 | 12.23 Comm | 0.025741 | 0.025741 | 0.025741 | 0.0 | 3.47 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.06 Other | | 0.06089 | | | 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: 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 = 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 : 23567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23567 -1322.0524 -1322.0524 264.57875 -197.69768 293.44923 697.9847 -1322.0524 0 23600 -1322.0527 -1322.0527 -106.94477 -197.0554 -58.368466 -65.410453 -1322.0527 0 23700 -1322.0527 -1322.0527 7.2748292 -0.33804693 10.079664 12.082871 -1322.0527 0 23800 -1322.0527 -1322.0527 0.17040397 -0.81810018 1.2643727 0.064939407 -1322.0527 0 23900 -1322.0527 -1322.0527 -1.242963 -3.3026618 -0.9329624 0.50673509 -1322.0527 0 24000 -1322.0527 -1322.0527 0.013459116 0.012568732 -0.0068890702 0.034697686 -1322.0527 0 24100 -1322.0527 -1322.0527 0.0075381204 -0.00044140148 0.0049750678 0.018080695 -1322.0527 0 24200 -1322.0527 -1322.0527 0.0033207046 -0.010400178 -0.010576391 0.030938682 -1322.0527 0 24206 -1322.0527 -1322.0527 0.0089587429 0.011450955 0.0092973589 0.0061279144 -1322.0527 0 Loop time of 1.19122 on 1 procs for 639 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 = -1322.05242281 -1322.05271628 -1322.05271628 Force two-norm initial, final = 0.822463 1.67575e-05 Force max component initial, final = 0.706702 1.15944e-05 Final line search alpha, max atom move = 1 1.15944e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92206 | 0.92206 | 0.92206 | 0.0 | 77.40 Neigh | 0.11524 | 0.11524 | 0.11524 | 0.0 | 9.67 Comm | 0.043224 | 0.043224 | 0.043224 | 0.0 | 3.63 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.06 Other | | 0.1098 | | | 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: 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 = 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 : 24206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24206 -1322.0032 -1322.0032 251.46862 -185.20579 275.90444 663.70721 -1322.0032 0 24300 -1322.0034 -1322.0034 8.7614175 2.5746712 11.299541 12.41004 -1322.0034 0 24400 -1322.0034 -1322.0034 -3.1675355 -4.9300359 1.0280853 -5.6006558 -1322.0034 0 24500 -1322.0034 -1322.0034 0.20005873 1.6513084 -0.53057351 -0.52055868 -1322.0034 0 24600 -1322.0034 -1322.0034 -0.14575754 -0.16875371 -0.094643326 -0.17387559 -1322.0034 0 24668 -1322.0034 -1322.0034 -0.0015762284 0.0035191516 -2.0326139e-05 -0.0082275106 -1322.0034 0 Loop time of 0.913793 on 1 procs for 462 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.00316427 -1322.00342908 -1322.00342908 Force two-norm initial, final = 0.780195 1.08124e-05 Force max component initial, final = 0.672014 8.33045e-06 Final line search alpha, max atom move = 1 8.33045e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66394 | 0.66394 | 0.66394 | 0.0 | 72.66 Neigh | 0.089755 | 0.089755 | 0.089755 | 0.0 | 9.82 Comm | 0.031873 | 0.031873 | 0.031873 | 0.0 | 3.49 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.06 Other | | 0.1276 | | | 13.96 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: 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 = 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 : 24668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24668 -1321.9566 -1321.9566 237.95698 -173.18707 258.97989 628.07813 -1321.9566 0 24700 -1321.9568 -1321.9568 -1.3385086 38.725082 14.884493 -57.6251 -1321.9568 0 24800 -1321.9568 -1321.9568 -0.099937745 -0.66298013 -0.76649648 1.1296634 -1321.9568 0 24900 -1321.9568 -1321.9568 0.10328064 0.0041469064 -0.001562841 0.30725786 -1321.9568 0 25000 -1321.9568 -1321.9568 -0.0038550706 0.0056837663 -0.01010533 -0.0071436479 -1321.9568 0 25100 -1321.9568 -1321.9568 -6.5352282e-05 0.00021181882 0.00025143401 -0.00065930967 -1321.9568 0 25200 -1321.9568 -1321.9568 2.5766157e-08 5.1467449e-08 3.9447774e-08 -1.3616752e-08 -1321.9568 0 25211 -1321.9568 -1321.9568 -3.4175597e-07 5.760916e-07 2.2403794e-06 -3.8417389e-06 -1321.9568 0 Loop time of 1.22133 on 1 procs for 543 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.95658427 -1321.95682122 -1321.95682122 Force two-norm initial, final = 0.737031 4.55012e-09 Force max component initial, final = 0.635956 3.88991e-09 Final line search alpha, max atom move = 1 3.88991e-09 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98225 | 0.98225 | 0.98225 | 0.0 | 80.42 Neigh | 0.10686 | 0.10686 | 0.10686 | 0.0 | 8.75 Comm | 0.035902 | 0.035902 | 0.035902 | 0.0 | 2.94 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.05 Other | | 0.09554 | | | 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: 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 = 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 : 25211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25211 -1321.9128 -1321.9128 224.07726 -161.28289 242.06646 591.44822 -1321.9128 0 25300 -1321.913 -1321.913 7.4777413 -4.3985311 17.309632 9.5221228 -1321.913 0 25400 -1321.913 -1321.913 0.1920547 0.21565274 0.098958868 0.26155248 -1321.913 0 25500 -1321.913 -1321.913 0.052423603 -0.062280965 0.17412173 0.045430047 -1321.913 0 25600 -1321.913 -1321.913 -0.01007994 -0.0079614938 -0.010708151 -0.011570175 -1321.913 0 25700 -1321.913 -1321.913 -6.0528975e-06 -8.909008e-06 -7.6037023e-06 -1.6459823e-06 -1321.913 0 25800 -1321.913 -1321.913 9.4657455e-08 3.4529182e-07 -1.5216431e-07 9.0844852e-08 -1321.913 0 25900 -1321.913 -1321.913 8.732052e-08 1.303149e-07 1.143635e-07 1.7283157e-08 -1321.913 0 25914 -1321.913 -1321.913 -3.1421696e-08 -6.7891475e-08 -3.8418686e-08 1.2045073e-08 -1321.913 0 Loop time of 1.30353 on 1 procs for 703 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.91275123 -1321.9129612 -1321.9129612 Force two-norm initial, final = 0.69295 8.2468e-11 Force max component initial, final = 0.598881 6.87468e-11 Final line search alpha, max atom move = 1 6.87468e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0101 | 1.0101 | 1.0101 | 0.0 | 77.49 Neigh | 0.099567 | 0.099567 | 0.099567 | 0.0 | 7.64 Comm | 0.044842 | 0.044842 | 0.044842 | 0.0 | 3.44 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.06 Other | | 0.148 | | | 11.36 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: 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 = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25914 -1321.8717 -1321.8717 209.85491 -149.48749 225.16243 553.88979 -1321.8717 0 26000 -1321.8719 -1321.8719 -13.182069 -24.190248 -20.530932 5.1749731 -1321.8719 0 26100 -1321.8719 -1321.8719 -1.9418223 -1.6272016 -2.0921185 -2.1061468 -1321.8719 0 26200 -1321.8719 -1321.8719 1.6007187 1.139513 1.75826 1.9043831 -1321.8719 0 26300 -1321.8719 -1321.8719 -0.088912567 -0.054804773 0.03386808 -0.24580101 -1321.8719 0 26400 -1321.8719 -1321.8719 0.0017145362 0.0011796525 -0.00054182954 0.0045057856 -1321.8719 0 26500 -1321.8719 -1321.8719 -0.00023299954 -0.00025326863 -0.00060008013 0.00015435015 -1321.8719 0 26600 -1321.8719 -1321.8719 1.6737299e-07 1.6197918e-07 5.9258871e-07 -2.5244893e-07 -1321.8719 0 26700 -1321.8719 -1321.8719 1.3750251e-07 -2.6383199e-07 4.1977143e-07 2.5656809e-07 -1321.8719 0 26717 -1321.8719 -1321.8719 -2.4447105e-07 1.2513212e-07 -5.8800291e-07 -2.7054237e-07 -1321.8719 0 Loop time of 1.53765 on 1 procs for 803 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.87172607 -1321.87191012 -1321.87191012 Force two-norm initial, final = 0.64802 6.90631e-10 Force max component initial, final = 0.560863 5.95416e-10 Final line search alpha, max atom move = 1 5.95416e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2101 | 1.2101 | 1.2101 | 0.0 | 78.70 Neigh | 0.13773 | 0.13773 | 0.13773 | 0.0 | 8.96 Comm | 0.050876 | 0.050876 | 0.050876 | 0.0 | 3.31 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.06 Other | | 0.1379 | | | 8.97 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: 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 = 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 : 26717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26717 -1321.8336 -1321.8336 174.14867 -196.77754 207.08869 512.13487 -1321.8336 0 26800 -1321.8337 -1321.8337 3.5559955 5.8401931 1.2460509 3.5817424 -1321.8337 0 26900 -1321.8337 -1321.8337 -0.89580367 1.2035332 -6.2186718 2.3277276 -1321.8337 0 27000 -1321.8337 -1321.8337 0.81430615 0.92443031 1.2826035 0.23588459 -1321.8337 0 27100 -1321.8337 -1321.8337 0.036591988 -0.026498431 -0.021447393 0.15772179 -1321.8337 0 27200 -1321.8337 -1321.8337 0.10612735 -0.0042851828 0.16166237 0.16100486 -1321.8337 0 27210 -1321.8337 -1321.8337 0.080222179 0.23719601 0.022737905 -0.01926738 -1321.8337 0 Loop time of 0.962618 on 1 procs for 493 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.83358054 -1321.83373833 -1321.83373833 Force two-norm initial, final = 0.61534 0.000264175 Force max component initial, final = 0.518594 0.000240194 Final line search alpha, max atom move = 1 0.000240194 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76294 | 0.76294 | 0.76294 | 0.0 | 79.26 Neigh | 0.091186 | 0.091186 | 0.091186 | 0.0 | 9.47 Comm | 0.030034 | 0.030034 | 0.030034 | 0.0 | 3.12 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.06 Other | | 0.07778 | | | 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: 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 = 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 : 27210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27210 -1321.7984 -1321.7984 180.42378 -126.50489 191.42654 476.3497 -1321.7984 0 27300 -1321.7986 -1321.7986 -18.955713 -9.4393654 -37.723101 -9.7046715 -1321.7986 0 27400 -1321.7986 -1321.7986 -0.35719976 0.3027576 -1.4403577 0.06600082 -1321.7986 0 27500 -1321.7986 -1321.7986 0.68369221 -0.0090072827 0.8331336 1.2269503 -1321.7986 0 27600 -1321.7986 -1321.7986 -0.12661635 -0.057034175 -0.07560318 -0.24721169 -1321.7986 0 27700 -1321.7986 -1321.7986 0.014406609 0.02690052 -0.0040859302 0.020405238 -1321.7986 0 27765 -1321.7986 -1321.7986 0.0092621651 0.012800494 -0.0031657979 0.018151799 -1321.7986 0 Loop time of 1.36228 on 1 procs for 555 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.79842225 -1321.79856362 -1321.79856362 Force two-norm initial, final = 0.556021 3.1193e-05 Force max component initial, final = 0.482366 1.83811e-05 Final line search alpha, max atom move = 1 1.83811e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98014 | 0.98014 | 0.98014 | 0.0 | 71.95 Neigh | 0.20072 | 0.20072 | 0.20072 | 0.0 | 14.73 Comm | 0.040264 | 0.040264 | 0.040264 | 0.0 | 2.96 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.05 Other | | 0.1404 | | | 10.31 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: 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 = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27765 -1321.7664 -1321.7664 164.9438 -115.83813 174.41335 436.25617 -1321.7664 0 27800 -1321.7665 -1321.7665 2.4208417 55.70587 -14.279321 -34.164024 -1321.7665 0 27900 -1321.7665 -1321.7665 -1.0414762 -1.0283046 -0.41497347 -1.6811505 -1321.7665 0 28000 -1321.7665 -1321.7665 -0.069040023 1.344103 -0.63332211 -0.91790099 -1321.7665 0 28100 -1321.7665 -1321.7665 -0.025695895 -0.23897645 0.12962493 0.032263833 -1321.7665 0 28200 -1321.7665 -1321.7665 6.4455031e-05 -0.020757105 -0.015708159 0.036658629 -1321.7665 0 28300 -1321.7665 -1321.7665 0.00042873489 0.00069569849 0.00030975438 0.00028075179 -1321.7665 0 28389 -1321.7665 -1321.7665 1.1906355e-05 -2.7898748e-05 1.9673703e-05 4.394411e-05 -1321.7665 0 Loop time of 1.05817 on 1 procs for 624 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.76640199 -1321.76651618 -1321.76651618 Force two-norm initial, final = 0.508919 8.51924e-08 Force max component initial, final = 0.441776 4.45e-08 Final line search alpha, max atom move = 1 4.45e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87075 | 0.87075 | 0.87075 | 0.0 | 82.29 Neigh | 0.046449 | 0.046449 | 0.046449 | 0.0 | 4.39 Comm | 0.037315 | 0.037315 | 0.037315 | 0.0 | 3.53 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.06 Other | | 0.1028 | | | 9.72 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: 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 = 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 : 28389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28389 -1321.7374 -1321.7374 149.6892 -104.43827 157.6032 395.90267 -1321.7374 0 28400 -1321.7374 -1321.7374 -27.559958 -45.400571 -28.398662 -8.8806403 -1321.7374 0 28500 -1321.7375 -1321.7375 2.1656877 -7.795554 8.4253453 5.8672718 -1321.7375 0 28600 -1321.7375 -1321.7375 -0.40734829 -0.56274172 -0.1190759 -0.54022727 -1321.7375 0 28700 -1321.7375 -1321.7375 0.30899836 0.50134702 -0.13795148 0.56359952 -1321.7375 0 28800 -1321.7375 -1321.7375 0.019476261 -0.0088669953 0.049142305 0.018153472 -1321.7375 0 28900 -1321.7375 -1321.7375 0.00010863423 -0.00066396316 0.0019605312 -0.00097066533 -1321.7375 0 29000 -1321.7375 -1321.7375 4.5773243e-05 6.2060146e-05 6.2647262e-05 1.2612321e-05 -1321.7375 0 29100 -1321.7375 -1321.7375 1.5767277e-07 -3.0367798e-07 -1.3615946e-07 9.1285575e-07 -1321.7375 0 29140 -1321.7375 -1321.7375 1.2270485e-07 8.1701544e-08 2.3895426e-07 4.7458759e-08 -1321.7375 0 Loop time of 1.91325 on 1 procs for 751 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.73736468 -1321.73745873 -1321.73745873 Force two-norm initial, final = 0.461451 2.81962e-10 Force max component initial, final = 0.400919 2.41985e-10 Final line search alpha, max atom move = 1 2.41985e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.562 | 1.562 | 1.562 | 0.0 | 81.64 Neigh | 0.13612 | 0.13612 | 0.13612 | 0.0 | 7.11 Comm | 0.045065 | 0.045065 | 0.045065 | 0.0 | 2.36 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.05 Other | | 0.169 | | | 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: 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 = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29140 -1321.7113 -1321.7113 134.25982 -93.102878 140.81751 355.06482 -1321.7113 0 29200 -1321.7114 -1321.7114 -12.510898 -11.582707 -17.720415 -8.2295712 -1321.7114 0 29300 -1321.7114 -1321.7114 0.35211444 0.33988449 0.80601775 -0.089558918 -1321.7114 0 29400 -1321.7114 -1321.7114 -0.021203093 0.39584887 -0.39697698 -0.062481177 -1321.7114 0 29500 -1321.7114 -1321.7114 0.0010242432 0.0045237997 0.0052745371 -0.0067256071 -1321.7114 0 29600 -1321.7114 -1321.7114 7.9783468e-06 3.1804429e-05 4.3794492e-05 -5.1663881e-05 -1321.7114 0 29700 -1321.7114 -1321.7114 -4.0748195e-07 -3.623883e-07 -3.6309726e-07 -4.9696027e-07 -1321.7114 0 29723 -1321.7114 -1321.7114 2.3163853e-08 3.4692242e-07 -2.3979181e-07 -3.7639048e-08 -1321.7114 0 Loop time of 1.06443 on 1 procs for 583 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.71134811 -1321.71142378 -1321.71142378 Force two-norm initial, final = 0.413544 4.55451e-10 Force max component initial, final = 0.359569 3.5133e-10 Final line search alpha, max atom move = 1 3.5133e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81134 | 0.81134 | 0.81134 | 0.0 | 76.22 Neigh | 0.093137 | 0.093137 | 0.093137 | 0.0 | 8.75 Comm | 0.037737 | 0.037737 | 0.037737 | 0.0 | 3.55 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.07 Other | | 0.1214 | | | 11.40 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: 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 = 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 : 29723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29723 -1321.6884 -1321.6884 118.67149 -81.837528 124.05989 313.79211 -1321.6884 0 29800 -1321.6884 -1321.6884 -1.8346389 -0.33824865 -3.0775971 -2.088071 -1321.6884 0 29871 -1321.6884 -1321.6884 0.37842249 0.4369951 0.42113746 0.2771349 -1321.6884 0 Loop time of 0.27546 on 1 procs for 148 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 = -1321.68838032 -1321.68843943 -1321.68843943 Force two-norm initial, final = 0.365246 0.000915998 Force max component initial, final = 0.317777 0.000442552 Final line search alpha, max atom move = 1 0.000442552 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18932 | 0.18932 | 0.18932 | 0.0 | 68.73 Neigh | 0.051777 | 0.051777 | 0.051777 | 0.0 | 18.80 Comm | 0.010969 | 0.010969 | 0.010969 | 0.0 | 3.98 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.06 Other | | 0.02321 | | | 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: 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 = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29871 -1321.6685 -1321.6685 103.32589 -70.197686 107.75082 272.42453 -1321.6685 0 29900 -1321.6685 -1321.6685 0.069360745 -24.866762 -16.332049 41.406893 -1321.6685 0 30000 -1321.6685 -1321.6685 1.3280667 0.34361639 2.7363341 0.9042496 -1321.6685 0 30100 -1321.6685 -1321.6685 -0.25122179 0.97674954 -0.97946608 -0.75094884 -1321.6685 0 30116 -1321.6685 -1321.6685 -0.087784303 -0.1394624 -0.47461637 0.35072585 -1321.6685 0 Loop time of 0.482005 on 1 procs for 245 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 = -1321.66848532 -1321.66852979 -1321.66852979 Force two-norm initial, final = 0.316899 0.000617552 Force max component initial, final = 0.275888 0.000480654 Final line search alpha, max atom move = 1 0.000480654 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35139 | 0.35139 | 0.35139 | 0.0 | 72.90 Neigh | 0.055517 | 0.055517 | 0.055517 | 0.0 | 11.52 Comm | 0.029334 | 0.029334 | 0.029334 | 0.0 | 6.09 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.06 Other | | 0.04538 | | | 9.41 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: 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 = 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 : 30116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30116 -1321.6517 -1321.6517 87.02314 -59.627298 90.152562 230.54416 -1321.6517 0 30200 -1321.6517 -1321.6517 -0.93366368 -2.4926378 12.169269 -12.477623 -1321.6517 0 30300 -1321.6517 -1321.6517 0.33139978 0.13628364 0.21499934 0.64291637 -1321.6517 0 30400 -1321.6517 -1321.6517 0.052473678 0.062114539 0.097070327 -0.0017638323 -1321.6517 0 30500 -1321.6517 -1321.6517 0.0091914713 -0.0056720747 0.0093334952 0.023912994 -1321.6517 0 30600 -1321.6517 -1321.6517 0.00010775384 6.2300293e-06 -0.00011214783 0.00042917933 -1321.6517 0 30698 -1321.6517 -1321.6517 -4.2359545e-05 -1.6431039e-05 -7.8408095e-05 -3.22395e-05 -1321.6517 0 Loop time of 0.992786 on 1 procs for 582 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 = -1321.65168316 -1321.65171506 -1321.65171506 Force two-norm initial, final = 0.267885 8.98337e-08 Force max component initial, final = 0.233477 7.94063e-08 Final line search alpha, max atom move = 1 7.94063e-08 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79325 | 0.79325 | 0.79325 | 0.0 | 79.90 Neigh | 0.062594 | 0.062594 | 0.062594 | 0.0 | 6.30 Comm | 0.035809 | 0.035809 | 0.035809 | 0.0 | 3.61 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.07 Other | | 0.1003 | | | 10.10 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: 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 = 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 : 30698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30698 -1321.638 -1321.638 71.181871 -48.388962 73.949636 187.98494 -1321.638 0 30700 -1321.638 -1321.638 2.0823507 32.844659 8.3822981 -34.979905 -1321.638 0 30800 -1321.638 -1321.638 -1.0274118 -5.2206464 1.499033 0.63937794 -1321.638 0 30900 -1321.638 -1321.638 -0.097334603 -0.16410445 -0.15672551 0.028826153 -1321.638 0 31000 -1321.638 -1321.638 -0.0020217825 -0.0051222868 -0.012108713 0.011165652 -1321.638 0 31100 -1321.638 -1321.638 -1.2546548e-05 -1.3165842e-05 -1.1549756e-05 -1.2924045e-05 -1321.638 0 31119 -1321.638 -1321.638 -3.7655895e-06 -3.0423759e-06 -3.7134567e-06 -4.5409359e-06 -1321.638 0 Loop time of 1.08068 on 1 procs for 421 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.63799067 -1321.63801199 -1321.63801199 Force two-norm initial, final = 0.218583 8.06216e-09 Force max component initial, final = 0.190378 4.59875e-09 Final line search alpha, max atom move = 1 4.59875e-09 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84517 | 0.84517 | 0.84517 | 0.0 | 78.21 Neigh | 0.04851 | 0.04851 | 0.04851 | 0.0 | 4.49 Comm | 0.030253 | 0.030253 | 0.030253 | 0.0 | 2.80 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.05 Other | | 0.1561 | | | 14.45 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 = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31119 -1321.6274 -1321.6274 55.180757 -37.330984 57.295759 145.5775 -1321.6274 0 31200 -1321.6274 -1321.6274 -0.76788619 -0.60345851 -0.85212601 -0.84807407 -1321.6274 0 31300 -1321.6274 -1321.6274 -0.45624298 -0.15386403 -0.68180503 -0.53305988 -1321.6274 0 31400 -1321.6274 -1321.6274 -0.043623999 0.13588603 -0.042501225 -0.2242568 -1321.6274 0 31500 -1321.6274 -1321.6274 -0.0030634271 -0.0035885981 -0.0029710426 -0.0026306406 -1321.6274 0 31600 -1321.6274 -1321.6274 -2.0496821e-07 1.2122157e-05 -1.7110999e-05 4.3739373e-06 -1321.6274 0 31637 -1321.6274 -1321.6274 -1.8912219e-07 -1.8962854e-06 -1.8785727e-06 3.2074915e-06 -1321.6274 0 Loop time of 1.21247 on 1 procs for 518 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.62742114 -1321.62743397 -1321.62743397 Force two-norm initial, final = 0.16928 4.24822e-09 Force max component initial, final = 0.147432 3.24835e-09 Final line search alpha, max atom move = 1 3.24835e-09 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0043 | 1.0043 | 1.0043 | 0.0 | 82.83 Neigh | 0.024412 | 0.024412 | 0.024412 | 0.0 | 2.01 Comm | 0.030209 | 0.030209 | 0.030209 | 0.0 | 2.49 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.06 Other | | 0.1528 | | | 12.60 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 = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31637 -1321.6201 -1321.6201 -3.3711294 -106.01471 19.230659 76.670664 -1321.6201 0 31700 -1321.6201 -1321.6201 -1.2649194 -0.59920452 -1.7011427 -1.4944108 -1321.6201 0 31800 -1321.6201 -1321.6201 0.075062806 -0.017509703 0.081551483 0.16114664 -1321.6201 0 31874 -1321.6201 -1321.6201 0.014270115 0.0048314938 0.040410149 -0.0024312985 -1321.6201 0 Loop time of 0.351828 on 1 procs for 237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.62009348 -1321.62009867 -1321.62009867 Force two-norm initial, final = 0.137408 5.34856e-05 Force max component initial, final = 0.107366 4.09251e-05 Final line search alpha, max atom move = 1 4.09251e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28697 | 0.28697 | 0.28697 | 0.0 | 81.57 Neigh | 0.017642 | 0.017642 | 0.017642 | 0.0 | 5.01 Comm | 0.012839 | 0.012839 | 0.012839 | 0.0 | 3.65 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.08 Other | | 0.03403 | | | 9.67 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 = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31874 -1321.616 -1321.616 22.738 -15.785956 23.880329 60.119629 -1321.616 0 31900 -1321.616 -1321.616 2.1940708 -4.7679666 -3.5936715 14.943851 -1321.616 0 32000 -1321.616 -1321.616 1.039493 0.76262181 0.70949441 1.6463627 -1321.616 0 32100 -1321.616 -1321.616 -0.33826091 -0.23086208 -0.22523969 -0.55868095 -1321.616 0 32200 -1321.616 -1321.616 0.12453508 0.067584948 0.078057082 0.22796322 -1321.616 0 32245 -1321.616 -1321.616 0.081245957 0.14184213 -0.1253599 0.22725564 -1321.616 0 Loop time of 1.0601 on 1 procs for 371 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.61595683 -1321.61595908 -1321.61595908 Force two-norm initial, final = 0.0701658 0.000300343 Force max component initial, final = 0.0608859 0.000230152 Final line search alpha, max atom move = 1 0.000230152 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89564 | 0.89564 | 0.89564 | 0.0 | 84.49 Neigh | 0.01337 | 0.01337 | 0.01337 | 0.0 | 1.26 Comm | 0.053421 | 0.053421 | 0.053421 | 0.0 | 5.04 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.04 Other | | 0.09716 | | | 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: 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 = 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 : 32245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32245 -1321.615 -1321.615 6.6945483 -4.6697713 7.109985 17.643431 -1321.615 0 32300 -1321.615 -1321.615 -0.62906739 0.58858936 -1.1479378 -1.3278537 -1321.615 0 32356 -1321.615 -1321.615 -0.11503793 0.096166026 -0.092517996 -0.34876183 -1321.615 0 Loop time of 0.373076 on 1 procs for 111 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.614968 -1321.61496821 -1321.61496821 Force two-norm initial, final = 0.0207338 0.000383634 Force max component initial, final = 0.0178683 0.000353208 Final line search alpha, max atom move = 1 0.000353208 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28102 | 0.28102 | 0.28102 | 0.0 | 75.33 Neigh | 0.043421 | 0.043421 | 0.043421 | 0.0 | 11.64 Comm | 0.0064921 | 0.0064921 | 0.0064921 | 0.0 | 1.74 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.04 Other | | 0.04198 | | | 11.25 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: 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 = 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 : 32356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32356 -1321.6171 -1321.6171 -9.6106933 6.2519644 -9.4489692 -25.635075 -1321.6171 0 32400 -1321.6171 -1321.6171 -0.064975087 -0.045811818 -0.0067702363 -0.1423432 -1321.6171 0 32500 -1321.6171 -1321.6171 0.020084137 0.031104838 0.038054893 -0.008907321 -1321.6171 0 32600 -1321.6171 -1321.6171 -0.00020852335 -0.015543655 -0.020883181 0.035801266 -1321.6171 0 32700 -1321.6171 -1321.6171 -5.1966484e-05 0.00034795825 8.7344506e-05 -0.00059120221 -1321.6171 0 32701 -1321.6171 -1321.6171 -1.219008e-06 -0.0001735832 -5.0846591e-05 0.00022077277 -1321.6171 0 Loop time of 0.636233 on 1 procs for 345 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 = -1321.61712711 -1321.61712745 -1321.61712745 Force two-norm initial, final = 0.0293188 5.33244e-07 Force max component initial, final = 0.0259619 2.23587e-07 Final line search alpha, max atom move = 1 2.23587e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53386 | 0.53386 | 0.53386 | 0.0 | 83.91 Neigh | 0.015854 | 0.015854 | 0.015854 | 0.0 | 2.49 Comm | 0.019165 | 0.019165 | 0.019165 | 0.0 | 3.01 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.06 Other | | 0.06688 | | | 10.51 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: 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 = 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 : 32701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32701 -1321.6224 -1321.6224 -25.585462 17.118592 -25.938537 -67.936441 -1321.6224 0 32800 -1321.6224 -1321.6224 -0.045246352 -0.3228593 0.038135267 0.14898498 -1321.6224 0 32900 -1321.6224 -1321.6224 0.007028326 0.021365429 -0.0084740274 0.008193576 -1321.6224 0 33000 -1321.6224 -1321.6224 5.0794188e-05 -0.00042499621 0.00019461467 0.00038276411 -1321.6224 0 33073 -1321.6224 -1321.6224 -1.1398366e-06 0.00028414938 -0.00042050124 0.00013293235 -1321.6224 0 Loop time of 0.566138 on 1 procs for 372 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.62243266 -1321.62243532 -1321.62243532 Force two-norm initial, final = 0.0784359 5.39577e-07 Force max component initial, final = 0.0688025 4.25861e-07 Final line search alpha, max atom move = 1 4.25861e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47459 | 0.47459 | 0.47459 | 0.0 | 83.83 Neigh | 0.014485 | 0.014485 | 0.014485 | 0.0 | 2.56 Comm | 0.020127 | 0.020127 | 0.020127 | 0.0 | 3.56 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.07 Other | | 0.05649 | | | 9.98 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: 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 = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33073 -1321.6309 -1321.6309 -41.638373 28.084904 -42.514175 -110.48585 -1321.6309 0 33100 -1321.6309 -1321.6309 -6.3584207 22.77078 -9.9041585 -31.941883 -1321.6309 0 33200 -1321.6309 -1321.6309 1.0848467 0.94661079 1.2585404 1.0493889 -1321.6309 0 33300 -1321.6309 -1321.6309 0.010158481 -0.00140245 0.054480314 -0.022602421 -1321.6309 0 33400 -1321.6309 -1321.6309 -0.0024240749 -0.025354488 0.013644255 0.0044380092 -1321.6309 0 33500 -1321.6309 -1321.6309 3.2156901e-07 1.0242463e-05 -1.13917e-05 2.1139447e-06 -1321.6309 0 33564 -1321.6309 -1321.6309 1.151166e-08 1.0556219e-09 2.1641979e-08 1.1837379e-08 -1321.6309 0 Loop time of 0.891994 on 1 procs for 491 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.63088029 -1321.63088743 -1321.63088743 Force two-norm initial, final = 0.127824 3.33286e-11 Force max component initial, final = 0.111894 2.19177e-11 Final line search alpha, max atom move = 1 2.19177e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76434 | 0.76434 | 0.76434 | 0.0 | 85.69 Neigh | 0.027479 | 0.027479 | 0.027479 | 0.0 | 3.08 Comm | 0.026554 | 0.026554 | 0.026554 | 0.0 | 2.98 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.05 Other | | 0.07299 | | | 8.18 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: 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 = 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 : 33564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33564 -1321.6425 -1321.6425 -57.63643 39.060708 -59.08516 -152.88484 -1321.6425 0 33600 -1321.6425 -1321.6425 -1.3435384 -3.45793 1.9263166 -2.4990019 -1321.6425 0 33687 -1321.6425 -1321.6425 0.021971706 0.14165314 0.062482641 -0.13822066 -1321.6425 0 Loop time of 0.278481 on 1 procs for 123 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.6424627 -1321.64247645 -1321.64247645 Force two-norm initial, final = 0.177069 0.000420574 Force max component initial, final = 0.154833 0.000143457 Final line search alpha, max atom move = 1 0.000143457 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20031 | 0.20031 | 0.20031 | 0.0 | 71.93 Neigh | 0.049478 | 0.049478 | 0.049478 | 0.0 | 17.77 Comm | 0.0089648 | 0.0089648 | 0.0089648 | 0.0 | 3.22 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.01 Modify | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.05 Other | | 0.01957 | | | 7.03 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: 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 = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33687 -1321.6572 -1321.6572 -73.538831 50.195668 -75.592379 -195.21978 -1321.6572 0 33700 -1321.6572 -1321.6572 -8.142894 -9.2109931 -9.6648212 -5.5528677 -1321.6572 0 33800 -1321.6572 -1321.6572 -0.092665991 -0.12546544 -0.34832978 0.19579724 -1321.6572 0 33900 -1321.6572 -1321.6572 0.11233372 0.71292587 -0.30395954 -0.071965181 -1321.6572 0 33970 -1321.6572 -1321.6572 -0.0093404308 -0.0092377028 -0.0055855555 -0.013198034 -1321.6572 0 Loop time of 0.626562 on 1 procs for 283 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 = -1321.65716941 -1321.65719201 -1321.65719201 Force two-norm initial, final = 0.226241 2.26903e-05 Force max component initial, final = 0.197706 1.33661e-05 Final line search alpha, max atom move = 1 1.33661e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4779 | 0.4779 | 0.4779 | 0.0 | 76.27 Neigh | 0.050528 | 0.050528 | 0.050528 | 0.0 | 8.06 Comm | 0.018668 | 0.018668 | 0.018668 | 0.0 | 2.98 Output | 0.015746 | 0.015746 | 0.015746 | 0.0 | 2.51 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.05 Other | | 0.0634 | | | 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: 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 = 44 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 : 33970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33970 -1321.675 -1321.675 -89.403378 61.063859 -92.232678 -237.04132 -1321.675 0 34000 -1321.675 -1321.675 -2.0829294 10.518938 -13.235681 -3.5320451 -1321.675 0 34100 -1321.675 -1321.675 -0.3321168 -0.093250157 -0.78040765 -0.12269259 -1321.675 0 34200 -1321.675 -1321.675 -0.36745965 0.18100445 -0.23988335 -1.0435 -1321.675 0 34234 -1321.675 -1321.675 -0.21986308 -0.27585949 -0.28360542 -0.10012431 -1321.675 0 Loop time of 0.588045 on 1 procs for 264 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 = -1321.67498725 -1321.67502055 -1321.67502055 Force two-norm initial, final = 0.274956 0.000421873 Force max component initial, final = 0.240058 0.000287212 Final line search alpha, max atom move = 1 0.000287212 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42691 | 0.42691 | 0.42691 | 0.0 | 72.60 Neigh | 0.045041 | 0.045041 | 0.045041 | 0.0 | 7.66 Comm | 0.029868 | 0.029868 | 0.029868 | 0.0 | 5.08 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.05 Other | | 0.08586 | | | 14.60 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 = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34234 -1321.6959 -1321.6959 -105.3347 71.848194 -109.08565 -278.76663 -1321.6959 0 34300 -1321.6959 -1321.6959 13.78125 12.371058 10.218448 18.754242 -1321.6959 0 34400 -1321.6959 -1321.6959 0.44974274 0.081789843 1.2313679 0.036070483 -1321.6959 0 34500 -1321.6959 -1321.6959 0.17748476 0.41966491 0.18392406 -0.07113469 -1321.6959 0 34600 -1321.6959 -1321.6959 0.41927669 0.06749521 0.48852593 0.70180894 -1321.6959 0 34669 -1321.6959 -1321.6959 0.0017126443 0.014172681 -0.0042706854 -0.0047640628 -1321.6959 0 Loop time of 0.878859 on 1 procs for 435 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.69589898 -1321.69594516 -1321.69594516 Force two-norm initial, final = 0.3236 2.90523e-05 Force max component initial, final = 0.282312 1.43527e-05 Final line search alpha, max atom move = 1 1.43527e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64931 | 0.64931 | 0.64931 | 0.0 | 73.88 Neigh | 0.087697 | 0.087697 | 0.087697 | 0.0 | 9.98 Comm | 0.052242 | 0.052242 | 0.052242 | 0.0 | 5.94 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.05 Other | | 0.08906 | | | 10.13 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: 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 = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34669 -1321.7199 -1321.7199 -120.70195 83.229346 -125.387 -319.94819 -1321.7199 0 34700 -1321.7199 -1321.7199 15.013526 26.475005 -7.1997787 25.765351 -1321.7199 0 34800 -1321.7199 -1321.7199 1.0791868 0.74818101 1.5496031 0.93977628 -1321.7199 0 34900 -1321.7199 -1321.7199 -0.019531247 0.050318046 -0.016323859 -0.092587928 -1321.7199 0 35000 -1321.7199 -1321.7199 -0.0087314511 -0.020058818 -0.031017286 0.02488175 -1321.7199 0 35038 -1321.7199 -1321.7199 -0.14285282 -0.24293535 -0.036600774 -0.14902234 -1321.7199 0 Loop time of 0.990436 on 1 procs for 369 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 = -1321.71988444 -1321.71994539 -1321.71994539 Force two-norm initial, final = 0.371681 0.000296554 Force max component initial, final = 0.324013 0.000246018 Final line search alpha, max atom move = 1 0.000246018 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75751 | 0.75751 | 0.75751 | 0.0 | 76.48 Neigh | 0.07273 | 0.07273 | 0.07273 | 0.0 | 7.34 Comm | 0.022667 | 0.022667 | 0.022667 | 0.0 | 2.29 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.04 Other | | 0.137 | | | 13.83 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 = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35038 -1321.7469 -1321.7469 -136.28143 94.110743 -142.00666 -360.94836 -1321.7469 0 35100 -1321.747 -1321.747 -8.8522621 -19.970487 -11.358727 4.7724277 -1321.747 0 35200 -1321.747 -1321.747 -0.23730374 0.87463749 -0.83449147 -0.75205724 -1321.747 0 35300 -1321.747 -1321.747 -0.10185671 -0.38071096 -0.15085547 0.2259963 -1321.747 0 35400 -1321.747 -1321.747 -0.020501058 -0.020673638 -0.025087545 -0.015741991 -1321.747 0 35500 -1321.747 -1321.747 -0.0005375521 0.00086392479 -0.0013170873 -0.0011594937 -1321.747 0 35530 -1321.747 -1321.747 -0.00011594416 -0.00052158541 0.0004225147 -0.00024876178 -1321.747 0 Loop time of 0.988927 on 1 procs for 492 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.74691934 -1321.74699696 -1321.74699696 Force two-norm initial, final = 0.419566 7.27598e-07 Force max component initial, final = 0.36553 5.28196e-07 Final line search alpha, max atom move = 1 5.28196e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79289 | 0.79289 | 0.79289 | 0.0 | 80.18 Neigh | 0.063279 | 0.063279 | 0.063279 | 0.0 | 6.40 Comm | 0.035461 | 0.035461 | 0.035461 | 0.0 | 3.59 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.06 Other | | 0.0966 | | | 9.77 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: 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 = 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 : 35530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35530 -1321.777 -1321.777 -151.39651 105.54639 -158.56404 -401.17187 -1321.777 0 35600 -1321.7771 -1321.7771 -24.247529 -15.718776 -9.7842797 -47.239533 -1321.7771 0 35700 -1321.7771 -1321.7771 -0.12766944 -0.49696979 0.058408739 0.055552742 -1321.7771 0 35800 -1321.7771 -1321.7771 -0.023717927 -0.012091605 -0.035733921 -0.023328254 -1321.7771 0 35802 -1321.7771 -1321.7771 0.030394038 0.020731126 0.020866271 0.049584717 -1321.7771 0 Loop time of 0.475823 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 = -1321.77697536 -1321.77707152 -1321.77707152 Force two-norm initial, final = 0.466831 6.38354e-05 Force max component initial, final = 0.406258 5.02135e-05 Final line search alpha, max atom move = 1 5.02135e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34976 | 0.34976 | 0.34976 | 0.0 | 73.51 Neigh | 0.066576 | 0.066576 | 0.066576 | 0.0 | 13.99 Comm | 0.017943 | 0.017943 | 0.017943 | 0.0 | 3.77 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.06 Other | | 0.04117 | | | 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: 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 = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35802 -1321.81 -1321.81 -166.42268 116.82341 -175.14552 -440.94592 -1321.81 0 35900 -1321.8101 -1321.8101 -1.566685 -14.162528 6.9849616 2.4775114 -1321.8101 0 36000 -1321.8101 -1321.8101 0.47784961 0.5232745 0.29660639 0.61366796 -1321.8101 0 36100 -1321.8101 -1321.8101 -0.00031403466 -0.0084889474 0.015060687 -0.0075138432 -1321.8101 0 36200 -1321.8101 -1321.8101 -9.2896382e-05 -9.1541326e-05 -9.4360811e-05 -9.2787008e-05 -1321.8101 0 36300 -1321.8101 -1321.8101 2.0709495e-07 6.5440656e-07 2.9445922e-07 -3.2758092e-07 -1321.8101 0 36312 -1321.8101 -1321.8101 5.7132014e-08 1.3382246e-08 2.7758664e-07 -1.1957284e-07 -1321.8101 0 Loop time of 1.07712 on 1 procs for 510 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.81001987 -1321.81013624 -1321.81013624 Force two-norm initial, final = 0.513632 3.21376e-10 Force max component initial, final = 0.44653 2.81098e-10 Final line search alpha, max atom move = 1 2.81098e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84204 | 0.84204 | 0.84204 | 0.0 | 78.17 Neigh | 0.084884 | 0.084884 | 0.084884 | 0.0 | 7.88 Comm | 0.047574 | 0.047574 | 0.047574 | 0.0 | 4.42 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.06 Other | | 0.1019 | | | 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: 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 = 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 : 36312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36312 -1321.8462 -1321.8462 -245.03841 56.696093 -223.92771 -567.88363 -1321.8462 0 36400 -1321.8463 -1321.8463 -14.211388 -2.080748 -25.689796 -14.863621 -1321.8463 0 36500 -1321.8463 -1321.8463 0.18993409 0.052795724 0.23864599 0.27836056 -1321.8463 0 36600 -1321.8463 -1321.8463 -0.11840463 -0.097482142 -0.18458954 -0.073142195 -1321.8463 0 36700 -1321.8463 -1321.8463 -0.054590844 -0.15287969 -0.0068685952 -0.0040242463 -1321.8463 0 36800 -1321.8463 -1321.8463 0.00099603813 0.0019224858 0.0020175878 -0.00095195926 -1321.8463 0 36900 -1321.8463 -1321.8463 2.0216757e-06 -1.0993307e-06 1.153029e-06 6.0113286e-06 -1321.8463 0 36938 -1321.8463 -1321.8463 -4.4378771e-06 -3.7422196e-06 -3.7319806e-06 -5.8394309e-06 -1321.8463 0 Loop time of 1.55506 on 1 procs for 626 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 = -1321.84617997 -1321.84633683 -1321.84633683 Force two-norm initial, final = 0.639472 7.98735e-09 Force max component initial, final = 0.575065 5.91328e-09 Final line search alpha, max atom move = 1 5.91328e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2289 | 1.2289 | 1.2289 | 0.0 | 79.03 Neigh | 0.08114 | 0.08114 | 0.08114 | 0.0 | 5.22 Comm | 0.078914 | 0.078914 | 0.078914 | 0.0 | 5.07 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.05 Other | | 0.1652 | | | 10.62 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: 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 = 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 : 36938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36938 -1321.8854 -1321.8854 -175.34191 197.83717 -207.57688 -516.28603 -1321.8854 0 37000 -1321.8856 -1321.8856 -30.211468 -64.13849 -30.928175 4.4322619 -1321.8856 0 37100 -1321.8856 -1321.8856 2.9890793 5.3517943 -4.8672759 8.4827197 -1321.8856 0 37200 -1321.8856 -1321.8856 -0.31378231 -2.2669101 -1.7517261 3.0772893 -1321.8856 0 37300 -1321.8856 -1321.8856 -0.080184804 0.07451363 -0.33580029 0.020732247 -1321.8856 0 37400 -1321.8856 -1321.8856 0.031156702 0.054297562 -0.015086998 0.054259543 -1321.8856 0 37437 -1321.8856 -1321.8856 -0.11232013 -0.13633551 -0.18261785 -0.018007041 -1321.8856 0 Loop time of 1.18576 on 1 procs for 499 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.88539594 -1321.88555618 -1321.88555618 Force two-norm initial, final = 0.619418 0.000233991 Force max component initial, final = 0.522802 0.00018492 Final line search alpha, max atom move = 1 0.00018492 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99096 | 0.99096 | 0.99096 | 0.0 | 83.57 Neigh | 0.074312 | 0.074312 | 0.074312 | 0.0 | 6.27 Comm | 0.04299 | 0.04299 | 0.04299 | 0.0 | 3.63 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.07681 | | | 6.48 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 = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37437 -1321.9275 -1321.9275 -210.90448 150.25722 -225.55694 -557.41372 -1321.9275 0 37500 -1321.9276 -1321.9276 4.7312196 -1.4354935 3.7148296 11.914323 -1321.9276 0 37600 -1321.9276 -1321.9276 -1.1764824 -3.0368618 2.8797734 -3.3723589 -1321.9276 0 37700 -1321.9276 -1321.9276 0.21310539 -0.1623701 1.4970842 -0.69539792 -1321.9276 0 37800 -1321.9276 -1321.9276 0.0017433442 0.073164346 -0.13398013 0.06604582 -1321.9276 0 37900 -1321.9276 -1321.9276 -0.024334536 -0.011864891 0.0039615741 -0.065100292 -1321.9276 0 38000 -1321.9276 -1321.9276 0.0007250422 -0.0041516954 0.0052568283 0.0010699938 -1321.9276 0 38100 -1321.9276 -1321.9276 8.9801862e-05 0.0005698775 0.0023506013 -0.0026510732 -1321.9276 0 38200 -1321.9276 -1321.9276 6.1848236e-07 4.0105889e-07 8.7875452e-07 5.7563367e-07 -1321.9276 0 38242 -1321.9276 -1321.9276 -9.6744075e-07 -2.7607856e-07 -9.8764833e-07 -1.6385953e-06 -1321.9276 0 Loop time of 1.45981 on 1 procs for 805 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 = -1321.92746088 -1321.92764748 -1321.92764748 Force two-norm initial, final = 0.6514 2.08136e-09 Force max component initial, final = 0.564438 1.65925e-09 Final line search alpha, max atom move = 1 1.65925e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1676 | 1.1676 | 1.1676 | 0.0 | 79.98 Neigh | 0.088204 | 0.088204 | 0.088204 | 0.0 | 6.04 Comm | 0.055551 | 0.055551 | 0.055551 | 0.0 | 3.81 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.06 Other | | 0.1474 | | | 10.10 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: 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 = 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 : 38242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38242 -1321.9723 -1321.9723 -224.77021 161.98618 -241.99973 -594.29707 -1321.9723 0 38300 -1321.9725 -1321.9725 -8.2035999 -5.4501338 -8.654695 -10.505971 -1321.9725 0 38400 -1321.9725 -1321.9725 0.6941849 5.1878348 -2.7846347 -0.32064542 -1321.9725 0 38500 -1321.9725 -1321.9725 0.3923101 1.3390601 -0.68236912 0.52023933 -1321.9725 0 38600 -1321.9725 -1321.9725 0.042475761 0.099902077 0.1299205 -0.1023953 -1321.9725 0 38700 -1321.9725 -1321.9725 -0.015192529 -0.020124105 -0.030551592 0.0050981115 -1321.9725 0 38800 -1321.9725 -1321.9725 0.0045765326 0.0012269175 0.0082012497 0.0043014306 -1321.9725 0 38900 -1321.9725 -1321.9725 1.7200274e-06 -9.4163861e-06 2.827066e-05 -1.3694191e-05 -1321.9725 0 38977 -1321.9725 -1321.9725 -6.3921231e-07 -3.0763259e-06 -1.094808e-06 2.253497e-06 -1321.9725 0 Loop time of 1.32693 on 1 procs for 735 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.97233424 -1321.97254667 -1321.97254667 Force two-norm initial, final = 0.695497 7.06656e-09 Force max component initial, final = 0.601773 3.11493e-09 Final line search alpha, max atom move = 1 3.11493e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0738 | 1.0738 | 1.0738 | 0.0 | 80.92 Neigh | 0.081114 | 0.081114 | 0.081114 | 0.0 | 6.11 Comm | 0.049121 | 0.049121 | 0.049121 | 0.0 | 3.70 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.06 Other | | 0.122 | | | 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: 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 = 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 : 38977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38977 -1322.02 -1322.02 -238.39523 173.67844 -258.6183 -630.24583 -1322.02 0 39000 -1322.0202 -1322.0202 13.694642 7.7490474 17.972538 15.362341 -1322.0202 0 39100 -1322.0202 -1322.0202 -0.68517883 -2.973 -2.5773287 3.4947922 -1322.0202 0 39200 -1322.0202 -1322.0202 -0.5914755 -0.49943484 -1.6658521 0.39086041 -1322.0202 0 39300 -1322.0202 -1322.0202 0.39290944 0.38328059 -0.91871806 1.7141658 -1322.0202 0 39400 -1322.0202 -1322.0202 -0.051349881 -0.045902569 -0.062814458 -0.045332616 -1322.0202 0 39500 -1322.0202 -1322.0202 -0.0019874541 -0.0020376979 -0.0027728425 -0.0011518218 -1322.0202 0 39600 -1322.0202 -1322.0202 -0.00029010178 0.00013638163 -0.0014420523 0.00043536534 -1322.0202 0 39616 -1322.0202 -1322.0202 -9.4666629e-05 -0.00017973517 3.7947027e-05 -0.00014221174 -1322.0202 0 Loop time of 1.79843 on 1 procs for 639 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 = -1322.01995277 -1322.02019212 -1322.02019212 Force two-norm initial, final = 0.738763 3.0279e-07 Force max component initial, final = 0.63816 1.81986e-07 Final line search alpha, max atom move = 1 1.81986e-07 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3407 | 1.3407 | 1.3407 | 0.0 | 74.55 Neigh | 0.23333 | 0.23333 | 0.23333 | 0.0 | 12.97 Comm | 0.059862 | 0.059862 | 0.059862 | 0.0 | 3.33 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.05 Other | | 0.1635 | | | 9.09 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: 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 = 110 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 : 39616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39616 -1322.0703 -1322.0703 -230.58624 235.68608 -275.22389 -652.2209 -1322.0703 0 39700 -1322.0706 -1322.0706 24.565289 7.6366418 44.037266 22.021959 -1322.0706 0 39800 -1322.0706 -1322.0706 1.2765737 2.2634551 -1.4139757 2.9802415 -1322.0706 0 39900 -1322.0706 -1322.0706 0.2266615 -0.61854927 2.0964318 -0.79789806 -1322.0706 0 39946 -1322.0706 -1322.0706 -0.057391365 -0.46931061 0.10002132 0.1971152 -1322.0706 0 Loop time of 0.887713 on 1 procs for 330 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.07029949 -1322.07056185 -1322.07056185 Force two-norm initial, final = 0.783483 0.000611484 Force max component initial, final = 0.660394 0.000475174 Final line search alpha, max atom move = 1 0.000475174 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58371 | 0.58371 | 0.58371 | 0.0 | 65.75 Neigh | 0.21879 | 0.21879 | 0.21879 | 0.0 | 24.65 Comm | 0.03262 | 0.03262 | 0.03262 | 0.0 | 3.67 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.04 Other | | 0.05215 | | | 5.87 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: 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 = 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 : 39946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39946 -1322.1233 -1322.1233 -264.64341 196.51155 -291.67426 -698.7675 -1322.1233 0 40000 -1322.1236 -1322.1236 11.668445 -12.02554 5.8747706 41.156106 -1322.1236 0 40100 -1322.1236 -1322.1236 -0.30646535 1.3602458 -3.4921505 1.2125086 -1322.1236 0 40200 -1322.1236 -1322.1236 -1.412576 -1.695842 -0.026798399 -2.5150875 -1322.1236 0 40300 -1322.1236 -1322.1236 -0.26316452 0.15990241 -0.85545446 -0.093941503 -1322.1236 0 40400 -1322.1236 -1322.1236 -0.10532335 -0.019550238 -0.10360697 -0.19281285 -1322.1236 0 40500 -1322.1236 -1322.1236 8.8346566e-05 0.00023661904 0.00018296215 -0.00015454149 -1322.1236 0 40600 -1322.1236 -1322.1236 4.258358e-06 8.6753776e-05 2.4158642e-06 -7.6394566e-05 -1322.1236 0 40643 -1322.1236 -1322.1236 5.7775715e-06 1.7123906e-05 1.0334084e-05 -1.0125276e-05 -1322.1236 0 Loop time of 1.69529 on 1 procs for 697 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.123273 -1322.12356856 -1322.12356856 Force two-norm initial, final = 0.821921 2.49047e-08 Force max component initial, final = 0.707507 1.73374e-08 Final line search alpha, max atom move = 1 1.73374e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.446 | 1.446 | 1.446 | 0.0 | 85.29 Neigh | 0.070313 | 0.070313 | 0.070313 | 0.0 | 4.15 Comm | 0.040958 | 0.040958 | 0.040958 | 0.0 | 2.42 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.04 Other | | 0.1371 | | | 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: 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 = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40643 -1322.1788 -1322.1788 -276.91215 209.01764 -308.32669 -731.42741 -1322.1788 0 40700 -1322.1791 -1322.1791 -2.2094102 6.0679603 -23.246114 10.549923 -1322.1791 0 40800 -1322.1791 -1322.1791 -0.8539944 -1.7510635 -0.14028696 -0.67063272 -1322.1791 0 40900 -1322.1791 -1322.1791 -0.12627431 0.033543667 -0.17842065 -0.23394594 -1322.1791 0 40994 -1322.1791 -1322.1791 -0.19385085 -0.17609207 -0.2136211 -0.19183938 -1322.1791 0 Loop time of 0.935039 on 1 procs for 351 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.1787638 -1322.17908805 -1322.17908805 Force two-norm initial, final = 0.862269 0.000445607 Force max component initial, final = 0.740556 0.000216282 Final line search alpha, max atom move = 1 0.000216282 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69075 | 0.69075 | 0.69075 | 0.0 | 73.87 Neigh | 0.11023 | 0.11023 | 0.11023 | 0.0 | 11.79 Comm | 0.024513 | 0.024513 | 0.024513 | 0.0 | 2.62 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.04 Other | | 0.1091 | | | 11.67 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: 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 = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40994 -1322.2367 -1322.2367 -288.90823 221.00478 -325.04826 -762.68123 -1322.2367 0 41000 -1322.2369 -1322.2369 -133.74498 -83.83651 -211.76946 -105.62896 -1322.2369 0 41100 -1322.237 -1322.237 0.59276501 -1.8952816 -0.52179619 4.1953728 -1322.237 0 41200 -1322.237 -1322.237 0.70837731 1.3122437 0.07497264 0.73791557 -1322.237 0 41300 -1322.237 -1322.237 -0.26217451 -0.56624902 -0.10399993 -0.11627459 -1322.237 0 41400 -1322.237 -1322.237 0.023602889 0.030664833 0.027228408 0.012915426 -1322.237 0 41500 -1322.237 -1322.237 0.0036119239 0.0038886826 0.0021612735 0.0047858155 -1322.237 0 41600 -1322.237 -1322.237 3.0233432e-05 4.2930404e-05 6.1827114e-06 4.158718e-05 -1322.237 0 41675 -1322.237 -1322.237 -8.3747736e-08 -8.3839323e-08 -4.7200451e-08 -1.2020343e-07 -1322.237 0 Loop time of 1.28825 on 1 procs for 681 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.23667113 -1322.2370245 -1322.2370245 Force two-norm initial, final = 0.901234 5.19247e-10 Force max component initial, final = 0.772178 1.21701e-10 Final line search alpha, max atom move = 1 1.21701e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 77.98 Neigh | 0.090105 | 0.090105 | 0.090105 | 0.0 | 6.99 Comm | 0.057623 | 0.057623 | 0.057623 | 0.0 | 4.47 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.06 Other | | 0.135 | | | 10.48 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 = 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 : 41675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41675 -1322.2969 -1322.2969 -299.94494 233.47993 -341.28871 -792.02604 -1322.2969 0 41700 -1322.2972 -1322.2972 7.261706 21.489808 -77.952282 78.247591 -1322.2972 0 41800 -1322.2973 -1322.2973 -1.7879755 -1.4600173 -0.87073231 -3.0331768 -1322.2973 0 41900 -1322.2973 -1322.2973 -0.13241326 0.24656117 0.4616121 -1.105413 -1322.2973 0 41950 -1322.2973 -1322.2973 -0.2911849 -0.39825826 -0.38074117 -0.094555266 -1322.2973 0 Loop time of 0.68632 on 1 procs for 275 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 = -1322.29688965 -1322.29727148 -1322.29727148 Force two-norm initial, final = 0.938335 0.000647329 Force max component initial, final = 0.801864 0.000403188 Final line search alpha, max atom move = 1 0.000403188 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5175 | 0.5175 | 0.5175 | 0.0 | 75.40 Neigh | 0.093317 | 0.093317 | 0.093317 | 0.0 | 13.60 Comm | 0.025569 | 0.025569 | 0.025569 | 0.0 | 3.73 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.04 Other | | 0.04955 | | | 7.22 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: 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 = 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 : 41950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41950 -1322.3593 -1322.3593 -310.83932 245.52186 -358.05283 -819.98698 -1322.3593 0 42000 -1322.3597 -1322.3597 12.160393 -15.706331 -18.77489 70.962399 -1322.3597 0 42100 -1322.3597 -1322.3597 -1.3633364 -5.9680432 -2.1019894 3.9800234 -1322.3597 0 42200 -1322.3597 -1322.3597 -0.36718289 -2.1112178 0.097249323 0.91241984 -1322.3597 0 42300 -1322.3597 -1322.3597 -0.89322356 0.061879869 -2.0835058 -0.65804477 -1322.3597 0 42400 -1322.3597 -1322.3597 0.029229057 0.012079928 0.096016858 -0.020409613 -1322.3597 0 42500 -1322.3597 -1322.3597 0.006786262 0.0016996569 0.017671383 0.00098774624 -1322.3597 0 42561 -1322.3597 -1322.3597 -0.00024828175 9.6872433e-05 0.0004502533 -0.001291971 -1322.3597 0 Loop time of 1.36219 on 1 procs for 611 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.35930164 -1322.35971113 -1322.35971113 Force two-norm initial, final = 0.974236 1.85953e-06 Force max component initial, final = 0.830147 1.30799e-06 Final line search alpha, max atom move = 1 1.30799e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0544 | 1.0544 | 1.0544 | 0.0 | 77.40 Neigh | 0.13169 | 0.13169 | 0.13169 | 0.0 | 9.67 Comm | 0.045707 | 0.045707 | 0.045707 | 0.0 | 3.36 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.06 Other | | 0.1295 | | | 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: 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 = 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 : 42561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42561 -1322.4238 -1322.4238 -320.45721 258.4998 -373.95534 -845.91609 -1322.4238 0 42600 -1322.4242 -1322.4242 -30.73879 32.305074 -51.082578 -73.438866 -1322.4242 0 42700 -1322.4242 -1322.4242 -0.79529126 -4.1411482 3.4459416 -1.6906672 -1322.4242 0 42800 -1322.4242 -1322.4242 1.7328978 2.8279146 -1.2845431 3.655322 -1322.4242 0 42900 -1322.4242 -1322.4242 0.075014683 -0.22164572 0.26072873 0.18596104 -1322.4242 0 42984 -1322.4242 -1322.4242 0.00040696689 0.00076526824 0.00078134311 -0.00032571068 -1322.4242 0 Loop time of 0.868486 on 1 procs for 423 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.42377547 -1322.42421306 -1322.42421306 Force two-norm initial, final = 1.00819 3.44285e-06 Force max component initial, final = 0.85637 7.90981e-07 Final line search alpha, max atom move = 1 7.90981e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65572 | 0.65572 | 0.65572 | 0.0 | 75.50 Neigh | 0.095627 | 0.095627 | 0.095627 | 0.0 | 11.01 Comm | 0.031294 | 0.031294 | 0.031294 | 0.0 | 3.60 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.05 Other | | 0.08528 | | | 9.82 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: 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 = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42984 -1322.4902 -1322.4902 -329.61576 271.23145 -390.12875 -869.95 -1322.4902 0 43000 -1322.4906 -1322.4906 155.24622 285.48917 42.65466 137.59484 -1322.4906 0 43100 -1322.4906 -1322.4906 6.8967569 35.398053 -7.6677106 -7.0400712 -1322.4906 0 43200 -1322.4906 -1322.4906 -1.2534256 -3.7751928 -0.4416458 0.45656187 -1322.4906 0 43300 -1322.4906 -1322.4906 0.5512964 0.30130363 1.5525668 -0.19998122 -1322.4906 0 43400 -1322.4906 -1322.4906 -0.17350798 -0.01609774 0.3612409 -0.86566711 -1322.4906 0 43500 -1322.4906 -1322.4906 -0.0044503705 -0.017730462 0.01921344 -0.01483409 -1322.4906 0 43600 -1322.4906 -1322.4906 -0.00069597777 -0.0011526638 -0.00030829671 -0.00062697281 -1322.4906 0 43700 -1322.4906 -1322.4906 4.1973487e-08 -1.6105782e-07 1.9236659e-07 9.4611692e-08 -1322.4906 0 43800 -1322.4906 -1322.4906 1.7628705e-08 2.7328858e-08 -6.8994326e-09 3.245669e-08 -1322.4906 0 43823 -1322.4906 -1322.4906 -4.7352797e-08 2.1307157e-08 -8.6134681e-08 -7.7230867e-08 -1322.4906 0 Loop time of 1.47997 on 1 procs for 839 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 = -1322.49016949 -1322.49063343 -1322.49063343 Force two-norm initial, final = 1.04043 1.32811e-10 Force max component initial, final = 0.880673 8.71943e-11 Final line search alpha, max atom move = 1 8.71943e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.152 | 1.152 | 1.152 | 0.0 | 77.84 Neigh | 0.13566 | 0.13566 | 0.13566 | 0.0 | 9.17 Comm | 0.052629 | 0.052629 | 0.052629 | 0.0 | 3.56 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.06 Other | | 0.1386 | | | 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: 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 = 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 : 43823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43823 -1322.5583 -1322.5583 -337.95447 284.11389 -406.16478 -891.81252 -1322.5583 0 43900 -1322.5588 -1322.5588 9.5776568 -39.372674 33.635063 34.470581 -1322.5588 0 44000 -1322.5588 -1322.5588 -8.1457508 5.438202 -6.6247038 -23.25075 -1322.5588 0 44100 -1322.5588 -1322.5588 -0.58592563 -0.58662507 -0.22938151 -0.94177032 -1322.5588 0 44200 -1322.5588 -1322.5588 -0.006401149 -0.0045748313 -0.0043414361 -0.01028718 -1322.5588 0 44300 -1322.5588 -1322.5588 -0.00014166082 -0.00018459091 -0.00036189123 0.00012149967 -1322.5588 0 44400 -1322.5588 -1322.5588 -1.6897824e-07 -1.2584062e-06 1.0821844e-06 -3.3071282e-07 -1322.5588 0 44426 -1322.5588 -1322.5588 -1.9246569e-07 5.0222716e-07 -1.882115e-06 8.0249077e-07 -1322.5588 0 Loop time of 1.37484 on 1 procs for 603 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.55832508 -1322.55881388 -1322.55881388 Force two-norm initial, final = 1.07068 4.34298e-09 Force max component initial, final = 0.902775 1.90521e-09 Final line search alpha, max atom move = 1 1.90521e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0293 | 1.0293 | 1.0293 | 0.0 | 74.87 Neigh | 0.11496 | 0.11496 | 0.11496 | 0.0 | 8.36 Comm | 0.065503 | 0.065503 | 0.065503 | 0.0 | 4.76 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.0047588 | 0.0047588 | 0.0047588 | 0.0 | 0.35 Other | | 0.1602 | | | 11.65 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: 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 = 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 : 44426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44426 -1322.6281 -1322.6281 -345.39856 297.15145 -422.03339 -911.31375 -1322.6281 0 44500 -1322.6286 -1322.6286 -26.38557 -30.719695 -6.3693969 -42.067619 -1322.6286 0 44600 -1322.6286 -1322.6286 -0.88953106 0.36442442 -2.7108886 -0.32212901 -1322.6286 0 44700 -1322.6286 -1322.6286 -0.52729881 0.018158897 -3.0664544 1.4663991 -1322.6286 0 44800 -1322.6286 -1322.6286 -0.13179846 -0.48312462 0.38680595 -0.29907671 -1322.6286 0 44900 -1322.6286 -1322.6286 -0.011061394 -0.013413275 -0.018164291 -0.0016066156 -1322.6286 0 45000 -1322.6286 -1322.6286 -1.2787813e-05 -1.2345074e-05 -1.357411e-05 -1.2444254e-05 -1322.6286 0 45100 -1322.6286 -1322.6286 -6.7521594e-08 -3.2612798e-07 -2.4099036e-07 3.6455356e-07 -1322.6286 0 45112 -1322.6286 -1322.6286 -4.7370257e-07 -4.4466101e-08 -5.3068324e-07 -8.4595837e-07 -1322.6286 0 Loop time of 1.63188 on 1 procs for 686 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.6280686 -1322.62858036 -1322.62858036 Force two-norm initial, final = 1.09875 1.07326e-09 Force max component initial, final = 0.922484 8.56334e-10 Final line search alpha, max atom move = 1 8.56334e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2331 | 1.2331 | 1.2331 | 0.0 | 75.57 Neigh | 0.21896 | 0.21896 | 0.21896 | 0.0 | 13.42 Comm | 0.041849 | 0.041849 | 0.041849 | 0.0 | 2.56 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.04 Other | | 0.137 | | | 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: 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 = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45112 -1322.6992 -1322.6992 -351.8704 310.34423 -437.70379 -928.25165 -1322.6992 0 45200 -1322.6997 -1322.6997 6.4644328 -12.068701 16.718977 14.743022 -1322.6997 0 45300 -1322.6997 -1322.6997 0.307482 -0.71851552 0.42013366 1.2208278 -1322.6997 0 45400 -1322.6997 -1322.6997 0.55940378 0.81624372 -0.20361265 1.0655803 -1322.6997 0 45500 -1322.6997 -1322.6997 -0.014738286 0.14266883 -0.13193242 -0.054951274 -1322.6997 0 45600 -1322.6997 -1322.6997 0.066427879 0.10115614 0.061664494 0.036463006 -1322.6997 0 45638 -1322.6997 -1322.6997 -0.022147947 -0.0096985776 -0.068712537 0.011967272 -1322.6997 0 Loop time of 0.911923 on 1 procs for 526 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.69920963 -1322.69974207 -1322.69974207 Force two-norm initial, final = 1.12447 0.000154382 Force max component initial, final = 0.939597 6.95508e-05 Final line search alpha, max atom move = 1 6.95508e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68761 | 0.68761 | 0.68761 | 0.0 | 75.40 Neigh | 0.11562 | 0.11562 | 0.11562 | 0.0 | 12.68 Comm | 0.031472 | 0.031472 | 0.031472 | 0.0 | 3.45 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.06 Other | | 0.07658 | | | 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: 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 = 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 : 45638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45638 -1322.7715 -1322.7715 -357.31003 323.68263 -453.21061 -942.4021 -1322.7715 0 45700 -1322.7721 -1322.7721 54.322711 69.636439 31.056791 62.274902 -1322.7721 0 45800 -1322.7721 -1322.7721 2.4652512 12.698236 7.025468 -12.32795 -1322.7721 0 45900 -1322.7721 -1322.7721 0.28277135 0.74536898 -1.1115847 1.2145298 -1322.7721 0 46000 -1322.7721 -1322.7721 -0.00022325897 0.00581568 -0.0052780708 -0.001207386 -1322.7721 0 46100 -1322.7721 -1322.7721 0.00088493205 0.00064798571 0.0016197223 0.00038708813 -1322.7721 0 46188 -1322.7721 -1322.7721 5.9571025e-07 6.1399983e-07 6.7938406e-07 4.9374686e-07 -1322.7721 0 Loop time of 0.997518 on 1 procs for 550 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.77154003 -1322.77209025 -1322.77209025 Force two-norm initial, final = 1.14766 1.50778e-09 Force max component initial, final = 0.953887 6.87648e-10 Final line search alpha, max atom move = 1 6.87648e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73701 | 0.73701 | 0.73701 | 0.0 | 73.88 Neigh | 0.12854 | 0.12854 | 0.12854 | 0.0 | 12.89 Comm | 0.048579 | 0.048579 | 0.048579 | 0.0 | 4.87 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.06 Other | | 0.08269 | | | 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: 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 = 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 : 46188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46188 -1322.8448 -1322.8448 -361.56058 337.1904 -468.30461 -953.56751 -1322.8448 0 46200 -1322.8453 -1322.8453 -62.575227 -108.08837 -101.76692 22.12961 -1322.8453 0 46300 -1322.8454 -1322.8454 -3.109372 -5.9546831 4.1890087 -7.5624418 -1322.8454 0 46400 -1322.8454 -1322.8454 0.011170806 0.99306113 -2.4849115 1.5253627 -1322.8454 0 46500 -1322.8454 -1322.8454 -1.8208495 -0.94317179 -1.7576408 -2.7617358 -1322.8454 0 46600 -1322.8454 -1322.8454 -0.04541617 0.02337561 -0.070028356 -0.089595764 -1322.8454 0 46700 -1322.8454 -1322.8454 -0.006079283 -0.004414272 -0.0071974023 -0.0066261748 -1322.8454 0 46777 -1322.8454 -1322.8454 0.00011378111 -0.00064304576 0.00059741082 0.00038697826 -1322.8454 0 Loop time of 1.10907 on 1 procs for 589 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 = -1322.84483188 -1322.84539711 -1322.84539711 Force two-norm initial, final = 1.16812 1.04883e-06 Force max component initial, final = 0.965154 6.50821e-07 Final line search alpha, max atom move = 1 6.50821e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84649 | 0.84649 | 0.84649 | 0.0 | 76.32 Neigh | 0.10753 | 0.10753 | 0.10753 | 0.0 | 9.70 Comm | 0.048614 | 0.048614 | 0.048614 | 0.0 | 4.38 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.06 Other | | 0.1057 | | | 9.53 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: 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 = 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 : 46777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46777 -1322.9188 -1322.9188 -364.59836 350.83547 -483.15154 -961.47901 -1322.9188 0 46800 -1322.9194 -1322.9194 -35.794607 -106.98529 -8.4661293 8.0675966 -1322.9194 0 46900 -1322.9194 -1322.9194 0.97985202 -2.8461528 2.4685473 3.3171616 -1322.9194 0 47000 -1322.9194 -1322.9194 1.2724462 2.7631689 -0.53210821 1.5862779 -1322.9194 0 47100 -1322.9194 -1322.9194 -0.08127474 -0.79154429 0.67619738 -0.12847732 -1322.9194 0 47200 -1322.9194 -1322.9194 0.028766277 0.11844388 -0.3388532 0.30670815 -1322.9194 0 47300 -1322.9194 -1322.9194 0.0012604959 0.0055205644 -0.0074930785 0.0057540019 -1322.9194 0 47400 -1322.9194 -1322.9194 0.0030496548 0.0082637145 -0.0026777209 0.0035629708 -1322.9194 0 47500 -1322.9194 -1322.9194 -5.5447317e-05 5.9689844e-05 -0.00015362901 -7.2402789e-05 -1322.9194 0 47600 -1322.9194 -1322.9194 1.7715991e-08 1.511787e-07 3.602878e-08 -1.3405951e-07 -1322.9194 0 47602 -1322.9194 -1322.9194 -1.8958251e-08 -1.9678926e-08 -1.4859546e-08 -2.2336279e-08 -1322.9194 0 Loop time of 1.72792 on 1 procs for 825 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.91883816 -1322.91941466 -1322.91941466 Force two-norm initial, final = 1.18565 4.70466e-11 Force max component initial, final = 0.973126 2.26071e-11 Final line search alpha, max atom move = 1 2.26071e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3703 | 1.3703 | 1.3703 | 0.0 | 79.30 Neigh | 0.14887 | 0.14887 | 0.14887 | 0.0 | 8.62 Comm | 0.062792 | 0.062792 | 0.062792 | 0.0 | 3.63 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.05 Other | | 0.1449 | | | 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: 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 = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47602 -1322.9934 -1322.9934 -451.1022 318.98632 -502.38069 -1169.9122 -1322.9934 0 47700 -1322.994 -1322.994 16.066405 15.814737 27.183473 5.2010052 -1322.994 0 47800 -1322.994 -1322.994 -4.0734857 1.869328 -20.938273 6.8484876 -1322.994 0 47900 -1322.994 -1322.994 0.20344365 3.6884941 -2.8288838 -0.2492793 -1322.994 0 48000 -1322.994 -1322.994 -0.01733792 -0.028927667 -0.015816196 -0.0072698975 -1322.994 0 48100 -1322.994 -1322.994 -0.001392824 -0.0018153705 -0.0017253954 -0.00063770617 -1322.994 0 48200 -1322.994 -1322.994 -3.5091629e-05 -8.5508192e-05 -4.9380953e-05 2.961426e-05 -1322.994 0 48300 -1322.994 -1322.994 -2.4479552e-07 -1.0881541e-06 -1.0954382e-06 1.4492057e-06 -1322.994 0 48349 -1322.994 -1322.994 -2.294225e-07 -2.0837086e-07 -2.6679954e-07 -2.1309711e-07 -1322.994 0 Loop time of 1.32778 on 1 procs for 747 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.99337912 -1322.99403053 -1322.99403053 Force two-norm initial, final = 1.36455 5.04936e-10 Force max component initial, final = 1.18404 2.70014e-10 Final line search alpha, max atom move = 1 2.70014e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0328 | 1.0328 | 1.0328 | 0.0 | 77.78 Neigh | 0.12346 | 0.12346 | 0.12346 | 0.0 | 9.30 Comm | 0.04723 | 0.04723 | 0.04723 | 0.0 | 3.56 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.06 Other | | 0.1233 | | | 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 = 120 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 : 48349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48349 -1323.0683 -1323.0683 -367.20256 378.96892 -512.19127 -968.38534 -1323.0683 0 48400 -1323.0688 -1323.0688 83.108388 32.711586 37.782044 178.83153 -1323.0688 0 48500 -1323.0689 -1323.0689 -7.0325775 -11.061791 -13.501849 3.4659073 -1323.0689 0 48600 -1323.0689 -1323.0689 -0.32746856 0.96060253 -1.2544609 -0.68854734 -1323.0689 0 48700 -1323.0689 -1323.0689 -0.1434743 -0.16082084 -0.10332342 -0.16627863 -1323.0689 0 48800 -1323.0689 -1323.0689 0.002034477 -0.023140989 0.029228097 1.6322717e-05 -1323.0689 0 48829 -1323.0689 -1323.0689 -0.00089904118 0.0016569351 0.00034001589 -0.0046940746 -1323.0689 0 Loop time of 0.923157 on 1 procs for 480 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.06828778 -1323.06887535 -1323.06887535 Force two-norm initial, final = 1.21304 5.42031e-06 Force max component initial, final = 0.980037 4.7506e-06 Final line search alpha, max atom move = 1 4.7506e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68622 | 0.68622 | 0.68622 | 0.0 | 74.33 Neigh | 0.11805 | 0.11805 | 0.11805 | 0.0 | 12.79 Comm | 0.032021 | 0.032021 | 0.032021 | 0.0 | 3.47 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.06 Other | | 0.08617 | | | 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: 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 = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48829 -1323.143 -1323.143 -365.93762 393.01434 -525.79852 -965.02868 -1323.143 0 48900 -1323.1435 -1323.1435 -39.315346 19.54814 -101.28905 -36.205131 -1323.1435 0 49000 -1323.1436 -1323.1436 -23.54642 -34.53509 -16.997624 -19.106547 -1323.1436 0 49100 -1323.1436 -1323.1436 1.4703183 0.33172278 2.3427143 1.7365179 -1323.1436 0 49200 -1323.1436 -1323.1436 0.63313064 -0.13157436 1.9772263 0.053739989 -1323.1436 0 49283 -1323.1436 -1323.1436 0.0092031109 -0.073293004 0.087736604 0.013165733 -1323.1436 0 Loop time of 1.14434 on 1 procs for 454 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.14297071 -1323.14355646 -1323.14355646 Force two-norm initial, final = 1.2206 0.000142593 Force max component initial, final = 0.976605 8.87876e-05 Final line search alpha, max atom move = 1 8.87876e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85116 | 0.85116 | 0.85116 | 0.0 | 74.38 Neigh | 0.14726 | 0.14726 | 0.14726 | 0.0 | 12.87 Comm | 0.063596 | 0.063596 | 0.063596 | 0.0 | 5.56 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.05 Other | | 0.0817 | | | 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: 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 = 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 : 49283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49283 -1323.2172 -1323.2172 -363.01391 407.08011 -538.78344 -957.33841 -1323.2172 0 49300 -1323.2176 -1323.2176 -17.878087 -50.429097 78.864945 -82.07011 -1323.2176 0 49400 -1323.2177 -1323.2177 -17.652109 -19.226041 6.0051676 -39.735452 -1323.2177 0 49500 -1323.2177 -1323.2177 0.06310401 -0.98597513 0.70709108 0.46819609 -1323.2177 0 49600 -1323.2177 -1323.2177 -0.14084074 -0.25662791 -0.023310951 -0.14258336 -1323.2177 0 49614 -1323.2177 -1323.2177 0.01370775 0.022746157 0.03939462 -0.021017527 -1323.2177 0 Loop time of 0.593229 on 1 procs for 331 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 = -1323.2171564 -1323.21773517 -1323.21773517 Force two-norm initial, final = 1.22435 0.000192771 Force max component initial, final = 0.968787 3.98652e-05 Final line search alpha, max atom move = 1 3.98652e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41247 | 0.41247 | 0.41247 | 0.0 | 69.53 Neigh | 0.109 | 0.109 | 0.109 | 0.0 | 18.37 Comm | 0.02355 | 0.02355 | 0.02355 | 0.0 | 3.97 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.06 Other | | 0.04779 | | | 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: 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 = 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 : 49614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49614 -1323.2905 -1323.2905 -358.33696 421.38991 -551.3008 -945.1 -1323.2905 0 49700 -1323.291 -1323.291 46.172399 73.2067 34.562734 30.747762 -1323.291 0 49800 -1323.291 -1323.291 0.52129928 -1.5532689 -0.10751955 3.2246863 -1323.291 0 49900 -1323.291 -1323.291 -1.0766261 -0.30045733 -0.56239474 -2.3670264 -1323.291 0 50000 -1323.291 -1323.291 -0.31453909 -0.39283896 -0.19331214 -0.35746617 -1323.291 0 50100 -1323.291 -1323.291 -0.011934974 -0.073563664 -0.24152781 0.27928655 -1323.291 0 50159 -1323.291 -1323.291 -0.042086498 -0.050710048 -0.034895761 -0.040653687 -1323.291 0 Loop time of 0.959217 on 1 procs for 545 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.29048188 -1323.29104852 -1323.29104852 Force two-norm initial, final = 1.22436 7.49191e-05 Force max component initial, final = 0.956369 5.13112e-05 Final line search alpha, max atom move = 1 5.13112e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70773 | 0.70773 | 0.70773 | 0.0 | 73.78 Neigh | 0.12325 | 0.12325 | 0.12325 | 0.0 | 12.85 Comm | 0.045705 | 0.045705 | 0.045705 | 0.0 | 4.76 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.06 Other | | 0.08183 | | | 8.53 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 = 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 : 50159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50159 -1323.3626 -1323.3626 -351.85167 435.57661 -563.17179 -927.95984 -1323.3626 0 50200 -1323.3631 -1323.3631 -26.797621 35.235058 -33.578908 -82.049014 -1323.3631 0 50300 -1323.3631 -1323.3631 -3.8741401 -0.49747245 -10.549896 -0.57505175 -1323.3631 0 50400 -1323.3631 -1323.3631 -0.5194406 -0.95247288 -0.34460678 -0.26124215 -1323.3631 0 50500 -1323.3631 -1323.3631 -0.0082743917 0.0014585483 -0.035165902 0.0088841784 -1323.3631 0 50600 -1323.3631 -1323.3631 -0.0019208022 0.0093278083 -0.013051426 -0.0020387891 -1323.3631 0 50700 -1323.3631 -1323.3631 -0.0011509674 -0.0010876242 0.00066897878 -0.0030342567 -1323.3631 0 50800 -1323.3631 -1323.3631 -1.2467201e-06 1.3097127e-05 -3.1522945e-06 -1.3684993e-05 -1323.3631 0 50900 -1323.3631 -1323.3631 5.9379489e-07 -8.5527876e-07 2.5595493e-06 7.7114101e-08 -1323.3631 0 50963 -1323.3631 -1323.3631 8.8396424e-08 8.2620842e-08 8.876769e-08 9.3800741e-08 -1323.3631 0 Loop time of 1.58199 on 1 procs for 804 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 = -1323.36256002 -1323.36310896 -1323.36310896 Force two-norm initial, final = 1.22024 1.88072e-10 Force max component initial, final = 0.938991 9.49167e-11 Final line search alpha, max atom move = 1 9.49167e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2224 | 1.2224 | 1.2224 | 0.0 | 77.27 Neigh | 0.13541 | 0.13541 | 0.13541 | 0.0 | 8.56 Comm | 0.077982 | 0.077982 | 0.077982 | 0.0 | 4.93 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.05 Other | | 0.1452 | | | 9.18 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 = 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 : 50963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50963 -1323.433 -1323.433 -343.28923 449.90008 -574.18601 -905.58175 -1323.433 0 51000 -1323.4335 -1323.4335 -62.634332 -133.58298 5.0899612 -59.409981 -1323.4335 0 51100 -1323.4335 -1323.4335 -3.4780315 -5.9608155 -5.5843358 1.1110567 -1323.4335 0 51200 -1323.4335 -1323.4335 0.54315911 1.1095844 0.79659484 -0.27670188 -1323.4335 0 51300 -1323.4335 -1323.4335 -0.18677309 -0.080577632 -0.74924244 0.26950081 -1323.4335 0 51400 -1323.4335 -1323.4335 0.1226341 0.10432901 0.12987088 0.13370242 -1323.4335 0 51500 -1323.4335 -1323.4335 0.011417671 0.042816956 0.0029403184 -0.011504262 -1323.4335 0 51600 -1323.4335 -1323.4335 -0.0017345375 -0.00244324 0.0031150593 -0.0058754317 -1323.4335 0 51700 -1323.4335 -1323.4335 0.0014566114 -0.0058063684 0.0036561732 0.0065200294 -1323.4335 0 51800 -1323.4335 -1323.4335 3.070982e-07 1.9941344e-07 3.4074832e-07 3.8113285e-07 -1323.4335 0 51816 -1323.4335 -1323.4335 7.2337949e-07 1.6568162e-06 -2.2191576e-06 2.7324799e-06 -1323.4335 0 Loop time of 2.25097 on 1 procs for 853 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.43297879 -1323.43350449 -1323.43350449 Force two-norm initial, final = 1.21189 4.04455e-09 Force max component initial, final = 0.916316 2.76489e-09 Final line search alpha, max atom move = 1 2.76489e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8433 | 1.8433 | 1.8433 | 0.0 | 81.89 Neigh | 0.12785 | 0.12785 | 0.12785 | 0.0 | 5.68 Comm | 0.070636 | 0.070636 | 0.070636 | 0.0 | 3.14 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.05 Other | | 0.208 | | | 9.24 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 = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51816 -1323.5013 -1323.5013 -332.68139 464.14545 -584.40885 -877.78076 -1323.5013 0 51900 -1323.5018 -1323.5018 19.573797 47.875118 12.450437 -1.6041624 -1323.5018 0 52000 -1323.5018 -1323.5018 1.2178433 1.1245116 1.2471413 1.2818771 -1323.5018 0 52098 -1323.5018 -1323.5018 0.25635748 0.11375397 0.22750853 0.42780994 -1323.5018 0 Loop time of 0.486839 on 1 procs for 282 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 = -1323.50130214 -1323.50179912 -1323.50179912 Force two-norm initial, final = 1.19932 0.000546361 Force max component initial, final = 0.888156 0.00043287 Final line search alpha, max atom move = 1 0.00043287 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35286 | 0.35286 | 0.35286 | 0.0 | 72.48 Neigh | 0.073391 | 0.073391 | 0.073391 | 0.0 | 15.07 Comm | 0.018845 | 0.018845 | 0.018845 | 0.0 | 3.87 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.07 Other | | 0.04137 | | | 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: 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 = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52098 -1323.5671 -1323.5671 -340.89661 428.57136 -604.22076 -847.04043 -1323.5671 0 52100 -1323.5672 -1323.5672 -132.85003 -210.63464 -135.68851 -52.226937 -1323.5672 0 52200 -1323.5676 -1323.5676 15.125517 -0.49463877 30.650706 15.220484 -1323.5676 0 52300 -1323.5676 -1323.5676 0.58654097 -0.9428143 2.0051918 0.69724541 -1323.5676 0 52400 -1323.5676 -1323.5676 -0.19490132 -2.3604327 1.5051384 0.27059032 -1323.5676 0 52500 -1323.5676 -1323.5676 0.058880812 0.10660791 0.033970277 0.036064252 -1323.5676 0 52600 -1323.5676 -1323.5676 0.014005738 0.012569133 0.0082094988 0.021238581 -1323.5676 0 52700 -1323.5676 -1323.5676 0.0104645 0.0090073071 0.01401988 0.0083663121 -1323.5676 0 52800 -1323.5676 -1323.5676 0.0035570239 0.0063087279 0.00061010087 0.003752243 -1323.5676 0 52900 -1323.5676 -1323.5676 4.0884155e-06 1.3654277e-06 6.5773229e-06 4.322496e-06 -1323.5676 0 53000 -1323.5676 -1323.5676 2.0017231e-08 -9.149451e-08 -1.3138312e-07 2.8292932e-07 -1323.5676 0 53048 -1323.5676 -1323.5676 -1.1061835e-08 -6.0642017e-09 -1.6024412e-08 -1.1096891e-08 -1323.5676 0 Loop time of 1.66005 on 1 procs for 950 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.56712519 -1323.56758942 -1323.56758942 Force two-norm initial, final = 1.17063 2.89515e-11 Force max component initial, final = 0.857024 1.62132e-11 Final line search alpha, max atom move = 1 1.62132e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3598 | 1.3598 | 1.3598 | 0.0 | 81.91 Neigh | 0.082897 | 0.082897 | 0.082897 | 0.0 | 4.99 Comm | 0.054022 | 0.054022 | 0.054022 | 0.0 | 3.25 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.06 Other | | 0.162 | | | 9.76 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 = 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 : 53048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53048 -1323.63 -1323.63 -304.97981 492.0108 -602.19905 -804.75118 -1323.63 0 53100 -1323.6304 -1323.6304 -14.745909 -15.254152 -17.981463 -11.002112 -1323.6304 0 53200 -1323.6304 -1323.6304 -3.6261203 3.6830472 -14.656853 0.095445408 -1323.6304 0 53300 -1323.6304 -1323.6304 0.38548864 -1.6604748 0.54361392 2.2733268 -1323.6304 0 53400 -1323.6304 -1323.6304 1.5346569 0.7549319 2.5300346 1.3190041 -1323.6304 0 53500 -1323.6304 -1323.6304 -0.027282418 -0.38519063 0.045176869 0.25816651 -1323.6304 0 53600 -1323.6304 -1323.6304 -0.012025824 -0.057081631 -0.014394751 0.035398909 -1323.6304 0 53700 -1323.6304 -1323.6304 0.051428857 0.071231056 0.042509031 0.040546482 -1323.6304 0 53800 -1323.6304 -1323.6304 -0.00047111559 -0.00090668814 -0.0015615831 0.0010549244 -1323.6304 0 53801 -1323.6304 -1323.6304 0.073730222 0.076322186 0.065100024 0.079768455 -1323.6304 0 Loop time of 1.45162 on 1 procs for 753 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.62995163 -1323.63037594 -1323.63037594 Force two-norm initial, final = 1.16144 0.000129907 Force max component initial, final = 0.81421 8.07067e-05 Final line search alpha, max atom move = 1 8.07067e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1489 | 1.1489 | 1.1489 | 0.0 | 79.15 Neigh | 0.10551 | 0.10551 | 0.10551 | 0.0 | 7.27 Comm | 0.045633 | 0.045633 | 0.045633 | 0.0 | 3.14 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.05 Other | | 0.1506 | | | 10.38 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 = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53801 -1323.6892 -1323.6892 -287.44195 505.93766 -609.38282 -758.8807 -1323.6892 0 53900 -1323.6896 -1323.6896 -9.2083441 9.4865438 -33.291864 -3.8197117 -1323.6896 0 54000 -1323.6896 -1323.6896 -2.4937456 -1.1267236 -5.6965196 -0.65799341 -1323.6896 0 54100 -1323.6896 -1323.6896 -0.20203258 -0.81271483 -0.16448764 0.37110472 -1323.6896 0 54200 -1323.6896 -1323.6896 -0.15273594 0.27076889 -0.71647625 -0.012500465 -1323.6896 0 54300 -1323.6896 -1323.6896 -0.0274503 -0.0033855584 -0.066157063 -0.01280828 -1323.6896 0 54400 -1323.6896 -1323.6896 -0.023632617 0.023790082 -0.045150679 -0.049537254 -1323.6896 0 54500 -1323.6896 -1323.6896 -0.0055820665 0.005222623 -0.0015168559 -0.020451967 -1323.6896 0 54600 -1323.6896 -1323.6896 0.002531757 0.0038863783 0.0013703553 0.0023385375 -1323.6896 0 54700 -1323.6896 -1323.6896 1.2314918e-06 2.4132954e-06 -1.1899969e-07 1.4001798e-06 -1323.6896 0 54800 -1323.6896 -1323.6896 -1.5192272e-07 -4.6909863e-07 4.4618555e-07 -4.3285509e-07 -1323.6896 0 54821 -1323.6896 -1323.6896 7.3078937e-09 -1.1696338e-09 -1.5768759e-07 1.8078091e-07 -1323.6896 0 Loop time of 2.29547 on 1 procs for 1020 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.68924132 -1323.68962268 -1323.68962268 Force two-norm initial, final = 1.13635 2.54801e-10 Force max component initial, final = 0.767778 1.82902e-10 Final line search alpha, max atom move = 1 1.82902e-10 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.789 | 1.789 | 1.789 | 0.0 | 77.93 Neigh | 0.20045 | 0.20045 | 0.20045 | 0.0 | 8.73 Comm | 0.083796 | 0.083796 | 0.083796 | 0.0 | 3.65 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.05 Other | | 0.2209 | | | 9.62 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 = 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 : 54821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54821 -1323.7445 -1323.7445 -267.59823 519.45092 -615.53464 -706.71099 -1323.7445 0 54900 -1323.7448 -1323.7448 9.7415437 42.129237 16.801942 -29.706548 -1323.7448 0 55000 -1323.7448 -1323.7448 -1.1288971 1.014459 0.23085786 -4.6320081 -1323.7448 0 55100 -1323.7448 -1323.7448 -0.26511828 -1.0097862 0.57186124 -0.35742984 -1323.7448 0 55200 -1323.7448 -1323.7448 0.76738057 0.8303521 0.60267011 0.86911951 -1323.7448 0 55265 -1323.7448 -1323.7448 0.44749797 0.4830474 0.31167836 0.54776817 -1323.7448 0 Loop time of 0.740475 on 1 procs for 444 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 = -1323.74447779 -1323.74481288 -1323.74481288 Force two-norm initial, final = 1.10771 0.000889002 Force max component initial, final = 0.714977 0.000554179 Final line search alpha, max atom move = 1 0.000554179 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55637 | 0.55637 | 0.55637 | 0.0 | 75.14 Neigh | 0.089719 | 0.089719 | 0.089719 | 0.0 | 12.12 Comm | 0.028046 | 0.028046 | 0.028046 | 0.0 | 3.79 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.06 Other | | 0.06582 | | | 8.89 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: 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 : 55265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55265 -1323.7951 -1323.7951 -244.71775 533.18085 -620.06044 -647.27366 -1323.7951 0 55300 -1323.7954 -1323.7954 -41.866798 11.46502 -112.74481 -24.320608 -1323.7954 0 55400 -1323.7954 -1323.7954 1.5021426 -3.012054 1.9202924 5.5981894 -1323.7954 0 55500 -1323.7954 -1323.7954 2.5028395 1.5913219 3.5183238 2.3988727 -1323.7954 0 55600 -1323.7954 -1323.7954 0.75011642 0.87440663 0.42259697 0.95334566 -1323.7954 0 55700 -1323.7954 -1323.7954 0.067353763 0.08039359 0.056171253 0.065496447 -1323.7954 0 55748 -1323.7954 -1323.7954 -0.003568989 0.033044668 0.0042724051 -0.04802404 -1323.7954 0 Loop time of 1.00411 on 1 procs for 483 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.79512968 -1323.79541657 -1323.79541657 Force two-norm initial, final = 1.07561 8.04993e-05 Force max component initial, final = 0.654827 4.85849e-05 Final line search alpha, max atom move = 1 4.85849e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77503 | 0.77503 | 0.77503 | 0.0 | 77.19 Neigh | 0.098167 | 0.098167 | 0.098167 | 0.0 | 9.78 Comm | 0.03502 | 0.03502 | 0.03502 | 0.0 | 3.49 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.05 Other | | 0.09529 | | | 9.49 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 = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55748 -1323.8407 -1323.8407 -220.18186 545.5568 -623.88663 -582.21576 -1323.8407 0 55800 -1323.8409 -1323.8409 -8.5469311 -3.0854959 -30.059249 7.5039518 -1323.8409 0 55900 -1323.8409 -1323.8409 1.5640545 2.8581196 0.81051855 1.0235253 -1323.8409 0 56000 -1323.8409 -1323.8409 0.95942864 0.14834819 2.7512111 -0.02127333 -1323.8409 0 56100 -1323.8409 -1323.8409 0.088833814 0.045525593 0.24783819 -0.02686234 -1323.8409 0 56200 -1323.8409 -1323.8409 0.008074161 -0.0072944139 0.066031342 -0.034514445 -1323.8409 0 56300 -1323.8409 -1323.8409 -3.374741e-09 1.1442915e-06 2.7847867e-05 -2.9002283e-05 -1323.8409 0 56400 -1323.8409 -1323.8409 -1.8832766e-07 -1.6183375e-07 -3.165632e-07 -8.6586017e-08 -1323.8409 0 56467 -1323.8409 -1323.8409 3.8619525e-08 2.9510754e-08 8.3120209e-08 3.2276139e-09 -1323.8409 0 Loop time of 1.6253 on 1 procs for 719 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 = -1323.84065748 -1323.84089467 -1323.84089467 Force two-norm initial, final = 1.04172 1.05487e-10 Force max component initial, final = 0.631153 8.40897e-11 Final line search alpha, max atom move = 1 8.40897e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2233 | 1.2233 | 1.2233 | 0.0 | 75.27 Neigh | 0.11817 | 0.11817 | 0.11817 | 0.0 | 7.27 Comm | 0.062156 | 0.062156 | 0.062156 | 0.0 | 3.82 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.05 Other | | 0.2208 | | | 13.58 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 = 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 : 56467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56467 -1323.8805 -1323.8805 -192.61237 557.82236 -626.00276 -509.65671 -1323.8805 0 56500 -1323.8807 -1323.8807 6.0977938 -31.464772 106.52982 -56.771664 -1323.8807 0 56600 -1323.8807 -1323.8807 -0.5023415 0.21897898 -0.019627922 -1.7063755 -1323.8807 0 56700 -1323.8807 -1323.8807 0.1315038 0.28737392 0.10360892 0.00352856 -1323.8807 0 56800 -1323.8807 -1323.8807 0.14017263 0.060364598 0.26426501 0.095888282 -1323.8807 0 56900 -1323.8807 -1323.8807 -0.013450105 -0.02819243 -0.023705102 0.011547216 -1323.8807 0 57000 -1323.8807 -1323.8807 -0.022161675 0.0078604687 0.0046190041 -0.078964499 -1323.8807 0 57056 -1323.8807 -1323.8807 -0.0022764726 -0.0030585072 -0.0090075893 0.0052366787 -1323.8807 0 Loop time of 0.960402 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.88051548 -1323.88070411 -1323.88070411 Force two-norm initial, final = 1.00619 2.07218e-05 Force max component initial, final = 0.63328 9.1125e-06 Final line search alpha, max atom move = 1 9.1125e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77114 | 0.77114 | 0.77114 | 0.0 | 80.29 Neigh | 0.059968 | 0.059968 | 0.059968 | 0.0 | 6.24 Comm | 0.034818 | 0.034818 | 0.034818 | 0.0 | 3.63 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.07 Other | | 0.09369 | | | 9.75 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 = 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 : 57056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57056 -1323.9142 -1323.9142 -162.47639 569.49102 -626.65317 -430.267 -1323.9142 0 57100 -1323.9143 -1323.9143 -10.197147 -33.309113 -29.849522 32.567195 -1323.9143 0 57200 -1323.9143 -1323.9143 0.28839494 0.96569174 -1.0785014 0.97799449 -1323.9143 0 57300 -1323.9143 -1323.9143 -0.20745361 -0.25606076 -0.19190431 -0.17439576 -1323.9143 0 57400 -1323.9143 -1323.9143 -0.037351224 0.030122013 -0.063822034 -0.078353651 -1323.9143 0 57500 -1323.9143 -1323.9143 0.0024209115 -0.014819353 0.0084230586 0.013659028 -1323.9143 0 57600 -1323.9143 -1323.9143 2.3192069e-05 5.473588e-05 -9.6991936e-06 2.4539521e-05 -1323.9143 0 57619 -1323.9143 -1323.9143 -1.5852909e-06 -1.3226969e-06 -1.5457361e-07 -3.278602e-06 -1323.9143 0 Loop time of 1.14348 on 1 procs for 563 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 = -1323.91416081 -1323.91430346 -1323.91430346 Force two-norm initial, final = 0.97085 9.50593e-09 Force max component initial, final = 0.633927 3.31667e-09 Final line search alpha, max atom move = 1 3.31667e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8922 | 0.8922 | 0.8922 | 0.0 | 78.03 Neigh | 0.11238 | 0.11238 | 0.11238 | 0.0 | 9.83 Comm | 0.050017 | 0.050017 | 0.050017 | 0.0 | 4.37 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.05 Other | | 0.08813 | | | 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: 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 = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57619 -1323.9411 -1323.9411 -129.79666 580.42679 -625.75427 -344.0625 -1323.9411 0 57700 -1323.9412 -1323.9412 1.1148159 -2.5851038 3.4135102 2.5160413 -1323.9412 0 57800 -1323.9412 -1323.9412 -0.9401524 0.54966607 -1.0616062 -2.308517 -1323.9412 0 57900 -1323.9412 -1323.9412 1.7995882 2.6897965 1.5830214 1.1259468 -1323.9412 0 58000 -1323.9412 -1323.9412 -1.13322 -0.97003722 -1.2599566 -1.1696663 -1323.9412 0 58100 -1323.9412 -1323.9412 -0.00027289175 0.0063224656 0.0023066666 -0.0094478074 -1323.9412 0 58200 -1323.9412 -1323.9412 5.8861374e-05 7.0529555e-05 0.00014010163 -3.4047066e-05 -1323.9412 0 58256 -1323.9412 -1323.9412 1.253735e-06 1.6608836e-05 2.8603117e-05 -4.1450748e-05 -1323.9412 0 Loop time of 1.29645 on 1 procs for 637 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.94105805 -1323.94115946 -1323.94115946 Force two-norm initial, final = 0.937534 5.39264e-08 Force max component initial, final = 0.633008 4.19314e-08 Final line search alpha, max atom move = 1 4.19314e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0524 | 1.0524 | 1.0524 | 0.0 | 81.17 Neigh | 0.05306 | 0.05306 | 0.05306 | 0.0 | 4.09 Comm | 0.045041 | 0.045041 | 0.045041 | 0.0 | 3.47 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.05 Other | | 0.1451 | | | 11.19 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: 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 = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58256 -1323.9607 -1323.9607 -94.645164 590.50386 -623.28511 -251.15424 -1323.9607 0 58300 -1323.9608 -1323.9608 2.8060668 3.7924861 7.4009326 -2.7752182 -1323.9608 0 58400 -1323.9608 -1323.9608 0.034913116 -0.79871413 0.44364686 0.45980662 -1323.9608 0 58440 -1323.9608 -1323.9608 -0.050885103 0.099392948 -0.31750076 0.065452505 -1323.9608 0 Loop time of 0.329651 on 1 procs for 184 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 = -1323.96068692 -1323.96075407 -1323.96075407 Force two-norm initial, final = 0.908571 0.000429657 Force max component initial, final = 0.630502 0.000321188 Final line search alpha, max atom move = 1 0.000321188 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24346 | 0.24346 | 0.24346 | 0.0 | 73.85 Neigh | 0.043673 | 0.043673 | 0.043673 | 0.0 | 13.25 Comm | 0.012506 | 0.012506 | 0.012506 | 0.0 | 3.79 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.06 Other | | 0.02976 | | | 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: 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 = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58440 -1323.9725 -1323.9725 -57.16944 599.70275 -619.51888 -151.69219 -1323.9725 0 58500 -1323.9726 -1323.9726 -2.7267716 -12.670085 -4.790289 9.2800589 -1323.9726 0 58600 -1323.9726 -1323.9726 -0.18325248 -0.17513844 -0.16388111 -0.21073789 -1323.9726 0 58700 -1323.9726 -1323.9726 0.0094633837 0.0021087484 0.02312708 0.0031543233 -1323.9726 0 58800 -1323.9726 -1323.9726 5.5831482e-06 4.3861141e-05 0.00010775574 -0.00013486743 -1323.9726 0 58874 -1323.9726 -1323.9726 -1.7006868e-08 -1.3037342e-06 -1.2596188e-06 2.5123324e-06 -1323.9726 0 Loop time of 0.655101 on 1 procs for 434 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 = -1323.97254978 -1323.97259211 -1323.97259211 Force two-norm initial, final = 0.886963 3.52454e-09 Force max component initial, final = 0.626687 2.54141e-09 Final line search alpha, max atom move = 1 2.54141e-09 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54449 | 0.54449 | 0.54449 | 0.0 | 83.12 Neigh | 0.023438 | 0.023438 | 0.023438 | 0.0 | 3.58 Comm | 0.023528 | 0.023528 | 0.023528 | 0.0 | 3.59 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.07 Other | | 0.06311 | | | 9.63 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: 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 = 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 : 58874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58874 -1323.9762 -1323.9762 -17.352094 607.60187 -613.48416 -46.173992 -1323.9762 0 58900 -1323.9762 -1323.9762 -2.1586536 -1.5142385 -2.9938236 -1.9678989 -1323.9762 0 59000 -1323.9762 -1323.9762 -0.046919469 -0.040962934 -0.050278145 -0.049517328 -1323.9762 0 59100 -1323.9762 -1323.9762 0.0031352935 0.0033047604 0.0051119817 0.00098913832 -1323.9762 0 59161 -1323.9762 -1323.9762 -4.0559863e-05 2.5534016e-05 3.8808687e-05 -0.00018602229 -1323.9762 0 Loop time of 0.448993 on 1 procs for 287 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.97617986 -1323.97620914 -1323.97620914 Force two-norm initial, final = 0.874809 4.1034e-07 Force max component initial, final = 0.620579 1.88174e-07 Final line search alpha, max atom move = 1 1.88174e-07 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38247 | 0.38247 | 0.38247 | 0.0 | 85.18 Neigh | 0.003691 | 0.003691 | 0.003691 | 0.0 | 0.82 Comm | 0.015594 | 0.015594 | 0.015594 | 0.0 | 3.47 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.07 Other | | 0.04684 | | | 10.43 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: 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 = 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 : 59161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59161 -1323.9719 -1323.9719 20.686297 -607.46837 614.57404 54.953216 -1323.9719 0 59200 -1323.972 -1323.972 -8.4909853 -15.458335 -12.718679 2.7040586 -1323.972 0 59300 -1323.972 -1323.972 -0.012971559 -0.0086524016 -0.019288932 -0.010973343 -1323.972 0 59400 -1323.972 -1323.972 -2.2124398e-05 -0.00011388395 -0.00011857209 0.00016608284 -1323.972 0 59475 -1323.972 -1323.972 1.5990243e-05 1.2468863e-05 2.5141816e-05 1.0360051e-05 -1323.972 0 Loop time of 0.606774 on 1 procs for 314 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.97193965 -1323.97196947 -1323.97196947 Force two-norm initial, final = 0.876068 3.03762e-08 Force max component initial, final = 0.62168 2.54314e-08 Final line search alpha, max atom move = 1 2.54314e-08 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48166 | 0.48166 | 0.48166 | 0.0 | 79.38 Neigh | 0.020638 | 0.020638 | 0.020638 | 0.0 | 3.40 Comm | 0.032018 | 0.032018 | 0.032018 | 0.0 | 5.28 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.011889 | 0.011889 | 0.011889 | 0.0 | 1.96 Other | | 0.0605 | | | 9.97 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: 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 = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59475 -1323.9595 -1323.9595 60.406741 -600.38423 621.26119 160.34326 -1323.9595 0 59500 -1323.9595 -1323.9595 0.71262036 -0.96206809 0.25342026 2.8465089 -1323.9595 0 59600 -1323.9595 -1323.9595 3.6756599 2.2887859 3.3557353 5.3824587 -1323.9595 0 59700 -1323.9595 -1323.9595 -1.5945601 0.018067873 -2.8008419 -2.0009062 -1323.9595 0 59800 -1323.9595 -1323.9595 -0.16397645 -0.4352859 0.24293769 -0.29958114 -1323.9595 0 59837 -1323.9595 -1323.9595 -0.036757133 -0.020865716 -0.13542658 0.046020898 -1323.9595 0 Loop time of 0.53787 on 1 procs for 362 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.95950447 -1323.95954838 -1323.95954838 Force two-norm initial, final = 0.890391 0.000187973 Force max component initial, final = 0.628446 0.000136988 Final line search alpha, max atom move = 1 0.000136988 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43766 | 0.43766 | 0.43766 | 0.0 | 81.37 Neigh | 0.030911 | 0.030911 | 0.030911 | 0.0 | 5.75 Comm | 0.019508 | 0.019508 | 0.019508 | 0.0 | 3.63 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.06 Other | | 0.04936 | | | 9.18 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 = 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 : 59837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59837 -1323.9393 -1323.9393 97.944878 -592.13295 626.13105 259.83653 -1323.9393 0 59900 -1323.9394 -1323.9394 7.674337 16.071038 1.7057348 5.2462379 -1323.9394 0 60000 -1323.9394 -1323.9394 2.4077618 2.006736 4.1687819 1.0477674 -1323.9394 0 60100 -1323.9394 -1323.9394 -0.51936771 -1.3797157 0.34575428 -0.52414167 -1323.9394 0 60200 -1323.9394 -1323.9394 0.0068246707 -0.0014374778 0.033195433 -0.011283944 -1323.9394 0 60300 -1323.9394 -1323.9394 -0.0086507744 -0.010829053 -0.015293704 0.00017043293 -1323.9394 0 60400 -1323.9394 -1323.9394 -1.9683527e-05 2.2349059e-05 -4.495099e-05 -3.6448651e-05 -1323.9394 0 60500 -1323.9394 -1323.9394 -1.2036002e-06 -4.2630715e-06 2.58579e-06 -1.9335191e-06 -1323.9394 0 60600 -1323.9394 -1323.9394 2.1540486e-07 1.7179752e-06 -1.1704024e-06 9.8641814e-08 -1323.9394 0 60667 -1323.9394 -1323.9394 -7.4978722e-09 -4.6868271e-09 -2.853338e-09 -1.4953451e-08 -1323.9394 0 Loop time of 2.14164 on 1 procs for 830 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.9393431 -1323.93941276 -1323.93941276 Force two-norm initial, final = 0.91439 3.98791e-11 Force max component initial, final = 0.633376 1.51264e-11 Final line search alpha, max atom move = 1 1.51264e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7658 | 1.7658 | 1.7658 | 0.0 | 82.45 Neigh | 0.064204 | 0.064204 | 0.064204 | 0.0 | 3.00 Comm | 0.083134 | 0.083134 | 0.083134 | 0.0 | 3.88 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.04 Other | | 0.2274 | | | 10.62 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 = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60667 -1323.912 -1323.912 133.25786 -582.77575 629.60191 352.94741 -1323.912 0 60700 -1323.9121 -1323.9121 -7.4305488 12.839405 -22.69617 -12.434881 -1323.9121 0 60800 -1323.9121 -1323.9121 -0.13497295 0.41842692 -0.27613959 -0.54720619 -1323.9121 0 60900 -1323.9121 -1323.9121 -0.23235593 -0.078005159 -0.41077244 -0.2082902 -1323.9121 0 60969 -1323.9121 -1323.9121 -0.27569097 -0.51379216 -0.14255067 -0.17073006 -1323.9121 0 Loop time of 0.58297 on 1 procs for 302 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.91195483 -1323.9120596 -1323.9120596 Force two-norm initial, final = 0.945355 0.000584684 Force max component initial, final = 0.636893 0.000519772 Final line search alpha, max atom move = 1 0.000519772 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45273 | 0.45273 | 0.45273 | 0.0 | 77.66 Neigh | 0.047723 | 0.047723 | 0.047723 | 0.0 | 8.19 Comm | 0.018315 | 0.018315 | 0.018315 | 0.0 | 3.14 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.06 Other | | 0.0638 | | | 10.94 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: 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 = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60969 -1323.8779 -1323.8779 165.84187 -573.0068 631.14816 439.38426 -1323.8779 0 61000 -1323.878 -1323.878 15.22199 65.165807 -4.2873454 -15.212492 -1323.878 0 61100 -1323.878 -1323.878 -2.317389 -3.436047 -1.43194 -2.08418 -1323.878 0 61200 -1323.878 -1323.878 -0.019483314 0.018853143 -0.031280742 -0.046022344 -1323.878 0 61300 -1323.878 -1323.878 -0.00048258157 -0.00064291373 -0.0002574575 -0.00054737347 -1323.878 0 61334 -1323.878 -1323.878 1.1328341e-06 1.3230748e-06 9.1104409e-07 1.1643834e-06 -1323.878 0 Loop time of 0.672063 on 1 procs for 365 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.87786125 -1323.87800812 -1323.87800812 Force two-norm initial, final = 0.980513 6.61995e-09 Force max component initial, final = 0.638465 1.33849e-09 Final line search alpha, max atom move = 1 1.33849e-09 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49621 | 0.49621 | 0.49621 | 0.0 | 73.83 Neigh | 0.087572 | 0.087572 | 0.087572 | 0.0 | 13.03 Comm | 0.025435 | 0.025435 | 0.025435 | 0.0 | 3.78 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.06 Other | | 0.06234 | | | 9.28 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 = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61334 -1323.8376 -1323.8376 196.47629 -561.3766 631.3683 519.43718 -1323.8376 0 61400 -1323.8378 -1323.8378 -27.824959 -20.278182 -4.0741746 -59.12252 -1323.8378 0 61500 -1323.8378 -1323.8378 0.47696791 0.51709772 0.37023897 0.54356703 -1323.8378 0 61600 -1323.8378 -1323.8378 -0.0034032707 -0.0039732475 -0.0020765047 -0.0041600599 -1323.8378 0 61697 -1323.8378 -1323.8378 -3.1157881e-06 -7.2374645e-06 9.9255312e-07 -3.1024528e-06 -1323.8378 0 Loop time of 0.654058 on 1 procs for 363 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 = -1323.83759889 -1323.83779221 -1323.83779221 Force two-norm initial, final = 1.01723 1.81905e-08 Force max component initial, final = 0.638697 7.32194e-09 Final line search alpha, max atom move = 1 7.32194e-09 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50444 | 0.50444 | 0.50444 | 0.0 | 77.12 Neigh | 0.064583 | 0.064583 | 0.064583 | 0.0 | 9.87 Comm | 0.023759 | 0.023759 | 0.023759 | 0.0 | 3.63 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.06 Other | | 0.0608 | | | 9.30 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 = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61697 -1323.7917 -1323.7917 224.28602 -549.54545 629.89562 592.50788 -1323.7917 0 61700 -1323.7918 -1323.7918 110.23938 -26.142255 80.031761 276.82864 -1323.7918 0 61800 -1323.792 -1323.792 -0.59953174 -1.1549631 -1.1417782 0.49814608 -1323.792 0 61900 -1323.792 -1323.792 0.007625473 0.0037455404 0.018137189 0.00099368953 -1323.792 0 62000 -1323.792 -1323.792 6.6773501e-05 0.00023509446 7.5655598e-05 -0.00011042955 -1323.792 0 62100 -1323.792 -1323.792 -1.0833979e-07 -1.8336553e-07 2.1569432e-09 -1.4381079e-07 -1323.792 0 62115 -1323.792 -1323.792 1.3892936e-07 7.0737128e-08 2.1224205e-07 1.3380891e-07 -1323.792 0 Loop time of 0.72478 on 1 procs for 418 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 = -1323.7917109 -1323.79195336 -1323.79195336 Force two-norm initial, final = 1.05406 3.08956e-10 Force max component initial, final = 0.637219 2.14706e-10 Final line search alpha, max atom move = 1 2.14706e-10 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56127 | 0.56127 | 0.56127 | 0.0 | 77.44 Neigh | 0.064024 | 0.064024 | 0.064024 | 0.0 | 8.83 Comm | 0.025908 | 0.025908 | 0.025908 | 0.0 | 3.57 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.06 Other | | 0.07304 | | | 10.08 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 = 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 : 62115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62115 -1323.7407 -1323.7407 249.52658 -537.10479 626.93569 658.74885 -1323.7407 0 62200 -1323.741 -1323.741 -2.9367624 0.38469093 -2.7204329 -6.4745452 -1323.741 0 62300 -1323.741 -1323.741 0.3404397 -0.57120222 -0.27582221 1.8683435 -1323.741 0 62400 -1323.741 -1323.741 0.51008155 -0.47067063 0.61383794 1.3870774 -1323.741 0 62500 -1323.741 -1323.741 -0.3578942 -0.40738523 -0.35687502 -0.30942236 -1323.741 0 62600 -1323.741 -1323.741 0.001903885 0.0060872389 -6.8687837e-05 -0.00030689611 -1323.741 0 62700 -1323.741 -1323.741 -1.2136866e-06 2.0103069e-06 -3.3411844e-06 -2.3101822e-06 -1323.741 0 62800 -1323.741 -1323.741 -8.3877163e-08 1.1649837e-07 -5.9877738e-08 -3.0825212e-07 -1323.741 0 62823 -1323.741 -1323.741 -2.0998987e-08 -6.530076e-08 -7.0752977e-09 9.3790968e-09 -1323.741 0 Loop time of 1.33254 on 1 procs for 708 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.74074204 -1323.74103431 -1323.74103431 Force two-norm initial, final = 1.08943 7.11355e-11 Force max component initial, final = 0.666422 6.60658e-11 Final line search alpha, max atom move = 1 6.60658e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 77.69 Neigh | 0.11405 | 0.11405 | 0.11405 | 0.0 | 8.56 Comm | 0.054626 | 0.054626 | 0.054626 | 0.0 | 4.10 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.06 Other | | 0.1277 | | | 9.58 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: 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 = 105 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 : 62823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62823 -1323.6852 -1323.6852 272.20571 -524.15494 622.56262 718.20946 -1323.6852 0 62900 -1323.6856 -1323.6856 -13.336192 -8.9731148 -34.191287 3.1558247 -1323.6856 0 63000 -1323.6856 -1323.6856 2.1886227 2.4634811 4.109138 -0.0067510836 -1323.6856 0 63100 -1323.6856 -1323.6856 -2.1996275 -1.1590534 -1.6033183 -3.8365107 -1323.6856 0 63200 -1323.6856 -1323.6856 -0.11570079 -0.20426862 0.16010104 -0.30293479 -1323.6856 0 63300 -1323.6856 -1323.6856 0.16786138 0.17131526 0.16927538 0.16299349 -1323.6856 0 63369 -1323.6856 -1323.6856 -0.11864642 -0.088382184 -0.26675968 -0.00079739421 -1323.6856 0 Loop time of 1.263 on 1 procs for 546 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.68523218 -1323.68557333 -1323.68557333 Force two-norm initial, final = 1.12228 0.000425517 Force max component initial, final = 0.726592 0.000269871 Final line search alpha, max atom move = 1 0.000269871 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85492 | 0.85492 | 0.85492 | 0.0 | 67.69 Neigh | 0.27457 | 0.27457 | 0.27457 | 0.0 | 21.74 Comm | 0.041591 | 0.041591 | 0.041591 | 0.0 | 3.29 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.05 Other | | 0.09118 | | | 7.22 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: 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 = 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 : 63369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63369 -1323.6257 -1323.6257 292.23926 -510.88239 616.59708 771.00308 -1323.6257 0 63400 -1323.6261 -1323.6261 -115.06639 -79.302233 -89.363555 -176.53337 -1323.6261 0 63500 -1323.6261 -1323.6261 3.7100874 -8.3323221 13.041583 6.4210011 -1323.6261 0 63600 -1323.6261 -1323.6261 -0.29493166 -0.59240101 -0.33313412 0.04074016 -1323.6261 0 63700 -1323.6261 -1323.6261 -0.00023363458 -0.00026460479 -0.00064000523 0.00020370629 -1323.6261 0 63800 -1323.6261 -1323.6261 -8.0129908e-08 -8.3236172e-09 -1.5640932e-07 -7.5656791e-08 -1323.6261 0 63814 -1323.6261 -1323.6261 -3.6015811e-07 -2.4134033e-07 2.5725767e-07 -1.0963917e-06 -1323.6261 0 Loop time of 1.03226 on 1 procs for 445 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.62571096 -1323.62609929 -1323.62609929 Force two-norm initial, final = 1.15176 1.17468e-09 Force max component initial, final = 0.780022 1.10921e-09 Final line search alpha, max atom move = 1 1.10921e-09 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73924 | 0.73924 | 0.73924 | 0.0 | 71.61 Neigh | 0.18785 | 0.18785 | 0.18785 | 0.0 | 18.20 Comm | 0.030393 | 0.030393 | 0.030393 | 0.0 | 2.94 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.05 Other | | 0.07415 | | | 7.18 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 = 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 : 63814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63814 -1323.5627 -1323.5627 310.02695 -497.09026 609.90449 817.26662 -1323.5627 0 63900 -1323.5631 -1323.5631 -3.7978657 21.067633 -27.610013 -4.8512177 -1323.5631 0 64000 -1323.5631 -1323.5631 1.6792752 1.0846654 1.8382626 2.1148976 -1323.5631 0 64100 -1323.5631 -1323.5631 -0.011606018 -0.02905395 -0.0010036914 -0.0047604125 -1323.5631 0 64200 -1323.5631 -1323.5631 -8.7223556e-06 -5.4559259e-05 2.9322553e-05 -9.3036009e-07 -1323.5631 0 64300 -1323.5631 -1323.5631 -8.4970806e-08 -6.6836888e-08 -1.1561433e-07 -7.2461198e-08 -1323.5631 0 64387 -1323.5631 -1323.5631 -1.0750927e-08 -4.6264116e-08 2.5088501e-08 -1.1077166e-08 -1323.5631 0 Loop time of 1.08558 on 1 procs for 573 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 = -1323.56269671 -1323.56312756 -1323.56312756 Force two-norm initial, final = 1.17756 7.01601e-11 Force max component initial, final = 0.82685 4.68098e-11 Final line search alpha, max atom move = 1 4.68098e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82812 | 0.82812 | 0.82812 | 0.0 | 76.28 Neigh | 0.11384 | 0.11384 | 0.11384 | 0.0 | 10.49 Comm | 0.040089 | 0.040089 | 0.040089 | 0.0 | 3.69 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.06 Other | | 0.1027 | | | 9.46 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: 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 = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64387 -1323.4967 -1323.4967 346.37236 -433.66101 612.38513 860.39295 -1323.4967 0 64400 -1323.4971 -1323.4971 -26.578377 16.111988 -15.70946 -80.137658 -1323.4971 0 64500 -1323.4972 -1323.4972 -0.97896151 38.343511 -25.623841 -15.656555 -1323.4972 0 64600 -1323.4972 -1323.4972 -0.020095492 -0.037228094 0.086570544 -0.10962893 -1323.4972 0 64700 -1323.4972 -1323.4972 3.3445331e-05 -2.655288e-05 -9.9722124e-05 0.000226611 -1323.4972 0 64800 -1323.4972 -1323.4972 2.9638852e-07 3.9557917e-07 3.5952584e-07 1.3406054e-07 -1323.4972 0 64883 -1323.4972 -1323.4972 3.6085922e-08 4.2322061e-08 2.888883e-08 3.7046877e-08 -1323.4972 0 Loop time of 0.965227 on 1 procs for 496 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 = -1323.4967276 -1323.49719917 -1323.49719917 Force two-norm initial, final = 1.18778 8.03774e-11 Force max component initial, final = 0.870508 4.28225e-11 Final line search alpha, max atom move = 1 4.28225e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72326 | 0.72326 | 0.72326 | 0.0 | 74.93 Neigh | 0.12476 | 0.12476 | 0.12476 | 0.0 | 12.93 Comm | 0.0346 | 0.0346 | 0.0346 | 0.0 | 3.58 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.06 Other | | 0.08193 | | | 8.49 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: 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 = 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 : 64883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64883 -1323.4283 -1323.4283 338.04541 -469.33903 592.46252 891.01272 -1323.4283 0 64900 -1323.4287 -1323.4287 -134.3725 10.860783 -78.528831 -335.44945 -1323.4287 0 65000 -1323.4288 -1323.4288 19.073204 2.8762444 36.503904 17.839463 -1323.4288 0 65100 -1323.4288 -1323.4288 0.049976806 0.30926118 -0.23030116 0.070970398 -1323.4288 0 65200 -1323.4288 -1323.4288 6.62983e-05 -0.0010909956 0.0013840323 -9.4141724e-05 -1323.4288 0 65300 -1323.4288 -1323.4288 -9.2470584e-07 8.475237e-07 1.2524663e-06 -4.8741076e-06 -1323.4288 0 65390 -1323.4288 -1323.4288 3.0723475e-08 2.3739485e-08 3.0138612e-09 6.541708e-08 -1323.4288 0 Loop time of 0.963246 on 1 procs for 507 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 = -1323.42829477 -1323.42879844 -1323.42879844 Force two-norm initial, final = 1.21638 8.69541e-11 Force max component initial, final = 0.901517 6.61877e-11 Final line search alpha, max atom move = 1 6.61877e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75459 | 0.75459 | 0.75459 | 0.0 | 78.34 Neigh | 0.082714 | 0.082714 | 0.082714 | 0.0 | 8.59 Comm | 0.033619 | 0.033619 | 0.033619 | 0.0 | 3.49 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.07 Other | | 0.09154 | | | 9.50 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 = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65390 -1323.3579 -1323.3579 369.79044 -421.44413 583.47437 947.34109 -1323.3579 0 65400 -1323.3583 -1323.3583 -297.39653 -625.77069 -165.6153 -100.8036 -1323.3583 0 65500 -1323.3584 -1323.3584 46.168879 76.154578 8.9008531 53.451205 -1323.3584 0 65600 -1323.3584 -1323.3584 -0.64037588 -0.7826776 0.26388677 -1.4023368 -1323.3584 0 65700 -1323.3584 -1323.3584 0.36115991 0.57784096 0.28941511 0.21622366 -1323.3584 0 65776 -1323.3584 -1323.3584 0.071991758 -0.099972027 -0.0078631632 0.32381046 -1323.3584 0 Loop time of 0.816582 on 1 procs for 386 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 = -1323.35786441 -1323.35840679 -1323.35840679 Force two-norm initial, final = 1.23982 0.000349025 Force max component initial, final = 0.95854 0.000327636 Final line search alpha, max atom move = 1 0.000327636 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58752 | 0.58752 | 0.58752 | 0.0 | 71.95 Neigh | 0.12645 | 0.12645 | 0.12645 | 0.0 | 15.49 Comm | 0.030525 | 0.030525 | 0.030525 | 0.0 | 3.74 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.05 Other | | 0.07156 | | | 8.76 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: 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 = 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 : 65776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65776 -1323.2858 -1323.2858 357.21491 -440.91184 571.13112 941.42545 -1323.2858 0 65800 -1323.2863 -1323.2863 4.6536819 41.926503 -48.74072 20.775263 -1323.2863 0 65900 -1323.2864 -1323.2864 -7.7700908 -12.581555 -5.1920531 -5.5366645 -1323.2864 0 66000 -1323.2864 -1323.2864 -0.14751629 -0.14915997 -0.11561474 -0.17777416 -1323.2864 0 66056 -1323.2864 -1323.2864 -0.0029900425 -0.0073633582 -0.0065988753 0.0049921059 -1323.2864 0 Loop time of 0.646894 on 1 procs for 280 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.28583995 -1323.28639514 -1323.28639514 Force two-norm initial, final = 1.23757 1.12664e-05 Force max component initial, final = 0.952588 7.45117e-06 Final line search alpha, max atom move = 1 7.45117e-06 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45685 | 0.45685 | 0.45685 | 0.0 | 70.62 Neigh | 0.1236 | 0.1236 | 0.1236 | 0.0 | 19.11 Comm | 0.020538 | 0.020538 | 0.020538 | 0.0 | 3.17 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.05 Other | | 0.04551 | | | 7.03 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: 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 = 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 : 66056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66056 -1323.2126 -1323.2126 363.69946 -426.44754 559.26812 958.27781 -1323.2126 0 66100 -1323.2131 -1323.2131 97.058516 26.697418 147.75291 116.72522 -1323.2131 0 66200 -1323.2132 -1323.2132 -8.7671005 -19.705789 -24.698808 18.103296 -1323.2132 0 66300 -1323.2132 -1323.2132 1.2004397 1.4372839 0.02203413 2.1420011 -1323.2132 0 66400 -1323.2132 -1323.2132 0.12406543 0.42493454 -0.024350306 -0.028387945 -1323.2132 0 66500 -1323.2132 -1323.2132 1.5701824e-05 -2.9838493e-05 -4.4938783e-05 0.00012188275 -1323.2132 0 66600 -1323.2132 -1323.2132 3.8707656e-08 5.8646599e-08 -2.4142745e-07 2.9890382e-07 -1323.2132 0 66632 -1323.2132 -1323.2132 5.5045476e-07 6.1465843e-07 5.7732185e-07 4.5938402e-07 -1323.2132 0 Loop time of 1.13801 on 1 procs for 576 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.21259022 -1323.21316299 -1323.21316299 Force two-norm initial, final = 1.24138 9.83776e-10 Force max component initial, final = 0.969674 6.2201e-10 Final line search alpha, max atom move = 1 6.2201e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84919 | 0.84919 | 0.84919 | 0.0 | 74.62 Neigh | 0.12455 | 0.12455 | 0.12455 | 0.0 | 10.94 Comm | 0.040385 | 0.040385 | 0.040385 | 0.0 | 3.55 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.06 Other | | 0.123 | | | 10.81 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: 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 = 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 : 66632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66632 -1323.1385 -1323.1385 389.45128 -390.96086 576.14619 983.16851 -1323.1385 0 66700 -1323.1391 -1323.1391 -7.5752296 -3.1116399 -4.1636339 -15.450415 -1323.1391 0 66800 -1323.1391 -1323.1391 1.3725956 3.570356 0.23713594 0.31029488 -1323.1391 0 66855 -1323.1391 -1323.1391 -0.18694403 -0.12311422 -0.31201947 -0.12569841 -1323.1391 0 Loop time of 0.473642 on 1 procs for 223 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 = -1323.13854088 -1323.13913339 -1323.13913339 Force two-norm initial, final = 1.25831 0.000377419 Force max component initial, final = 0.994895 0.000315746 Final line search alpha, max atom move = 1 0.000315746 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31376 | 0.31376 | 0.31376 | 0.0 | 66.24 Neigh | 0.10224 | 0.10224 | 0.10224 | 0.0 | 21.59 Comm | 0.018697 | 0.018697 | 0.018697 | 0.0 | 3.95 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.05 Other | | 0.03865 | | | 8.16 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 = 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 : 66855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66855 -1323.0641 -1323.0641 370.86494 -397.87847 532.84918 977.62411 -1323.0641 0 66900 -1323.0646 -1323.0646 -21.421358 -54.744154 -23.821983 14.302063 -1323.0646 0 67000 -1323.0647 -1323.0647 -0.10571115 -7.8685127 3.2784279 4.2729513 -1323.0647 0 67100 -1323.0647 -1323.0647 0.21090018 -0.25178404 0.40998826 0.47449631 -1323.0647 0 67200 -1323.0647 -1323.0647 0.047796401 0.032110642 0.062667232 0.048611328 -1323.0647 0 67278 -1323.0647 -1323.0647 0.00017171466 -0.00066736284 -0.00042408705 0.0016065939 -1323.0647 0 Loop time of 0.76364 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 = -1323.06406661 -1323.0646645 -1323.0646645 Force two-norm initial, final = 1.23668 1.83069e-06 Force max component initial, final = 0.989322 1.6258e-06 Final line search alpha, max atom move = 1 1.6258e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58731 | 0.58731 | 0.58731 | 0.0 | 76.91 Neigh | 0.07396 | 0.07396 | 0.07396 | 0.0 | 9.69 Comm | 0.029133 | 0.029133 | 0.029133 | 0.0 | 3.82 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.06 Other | | 0.07266 | | | 9.51 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 = 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 : 67278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67278 -1322.9895 -1322.9895 372.06237 -383.44569 519.12785 980.50496 -1322.9895 0 67300 -1322.9901 -1322.9901 41.716509 105.68921 183.71261 -164.25229 -1322.9901 0 67400 -1322.9901 -1322.9901 7.7782519 0.84992378 1.9259409 20.558891 -1322.9901 0 67500 -1322.9901 -1322.9901 -0.23696855 1.6078892 -1.912941 -0.40585388 -1322.9901 0 67600 -1322.9901 -1322.9901 -0.032774114 -0.049663344 -0.092035866 0.043376868 -1322.9901 0 67604 -1322.9901 -1322.9901 0.093190605 0.048445172 -0.067162166 0.29828881 -1322.9901 0 Loop time of 0.65236 on 1 procs for 326 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.9895211 -1322.99011355 -1322.99011355 Force two-norm initial, final = 1.22851 0.000316835 Force max component initial, final = 0.992275 0.000301867 Final line search alpha, max atom move = 1 0.000301867 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46845 | 0.46845 | 0.46845 | 0.0 | 71.81 Neigh | 0.10002 | 0.10002 | 0.10002 | 0.0 | 15.33 Comm | 0.022824 | 0.022824 | 0.022824 | 0.0 | 3.50 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.05 Other | | 0.06064 | | | 9.30 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: 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 = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67604 -1322.9152 -1322.9152 392.8935 -357.78416 505.90835 1030.5563 -1322.9152 0 67700 -1322.9158 -1322.9158 -32.115609 -6.8926563 -36.504108 -52.950064 -1322.9158 0 67800 -1322.9158 -1322.9158 0.34152779 0.23164935 -0.53814122 1.3310752 -1322.9158 0 67900 -1322.9158 -1322.9158 0.02454009 0.086282311 -0.023017071 0.010355031 -1322.9158 0 68000 -1322.9158 -1322.9158 2.0987795e-06 0.0003938633 -0.00043665572 4.9088762e-05 -1322.9158 0 68069 -1322.9158 -1322.9158 1.6986916e-07 7.3505407e-07 -1.6065151e-06 1.3810685e-06 -1322.9158 0 Loop time of 0.83411 on 1 procs for 465 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 = -1322.91515338 -1322.91575847 -1322.91575847 Force two-norm initial, final = 1.25695 2.70786e-09 Force max component initial, final = 1.04297 1.62589e-09 Final line search alpha, max atom move = 1 1.62589e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62484 | 0.62484 | 0.62484 | 0.0 | 74.91 Neigh | 0.10056 | 0.10056 | 0.10056 | 0.0 | 12.06 Comm | 0.031758 | 0.031758 | 0.031758 | 0.0 | 3.81 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.07 Other | | 0.07631 | | | 9.15 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: 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 = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68069 -1322.8413 -1322.8413 369.62223 -355.15165 489.89004 974.1283 -1322.8413 0 68100 -1322.8419 -1322.8419 22.611147 33.318759 24.310265 10.204416 -1322.8419 0 68200 -1322.8419 -1322.8419 -2.5245755 -6.8581636 4.6554142 -5.3709771 -1322.8419 0 68300 -1322.8419 -1322.8419 -0.015993069 -0.22840349 0.36072488 -0.1803006 -1322.8419 0 68400 -1322.8419 -1322.8419 -0.0070123406 -0.0085763041 -0.0094324202 -0.0030282974 -1322.8419 0 68500 -1322.8419 -1322.8419 6.0652124e-07 1.3881305e-06 -3.9469666e-06 4.3783998e-06 -1322.8419 0 68600 -1322.8419 -1322.8419 -1.773234e-07 -3.6543634e-07 -1.1241194e-07 -5.4121926e-08 -1322.8419 0 68603 -1322.8419 -1322.8419 3.0728359e-10 6.4549584e-09 -4.9671871e-08 4.4138763e-08 -1322.8419 0 Loop time of 0.963727 on 1 procs for 534 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 = -1322.8413239 -1322.84190506 -1322.84190506 Force two-norm initial, final = 1.20141 1.01732e-10 Force max component initial, final = 0.985895 5.02729e-11 Final line search alpha, max atom move = 1 5.02729e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74673 | 0.74673 | 0.74673 | 0.0 | 77.48 Neigh | 0.088788 | 0.088788 | 0.088788 | 0.0 | 9.21 Comm | 0.033004 | 0.033004 | 0.033004 | 0.0 | 3.42 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.06 Other | | 0.0945 | | | 9.81 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: 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 = 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 : 68603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68603 -1322.7682 -1322.7682 366.38545 -341.24013 474.71461 965.68187 -1322.7682 0 68700 -1322.7688 -1322.7688 -25.401802 -35.244624 -14.724484 -26.236297 -1322.7688 0 68800 -1322.7688 -1322.7688 -0.6442684 -1.0906944 0.0257596 -0.86787044 -1322.7688 0 68900 -1322.7688 -1322.7688 0.10604028 0.41914512 0.017377028 -0.1184013 -1322.7688 0 69000 -1322.7688 -1322.7688 -0.00012579248 -0.00075556315 -0.00098733862 0.0013655243 -1322.7688 0 69100 -1322.7688 -1322.7688 -7.0570864e-05 -7.4437341e-05 -4.6071903e-05 -9.1203347e-05 -1322.7688 0 69200 -1322.7688 -1322.7688 -3.4781238e-09 -1.7493556e-09 -2.3339765e-08 1.4654749e-08 -1322.7688 0 69230 -1322.7688 -1322.7688 5.8419043e-08 1.1194144e-07 2.4496596e-08 3.8819093e-08 -1322.7688 0 Loop time of 1.15293 on 1 procs for 627 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 = -1322.7682141 -1322.76878352 -1322.76878352 Force two-norm initial, final = 1.18317 1.25319e-10 Force max component initial, final = 0.977382 1.13304e-10 Final line search alpha, max atom move = 1 1.13304e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93492 | 0.93492 | 0.93492 | 0.0 | 81.09 Neigh | 0.089556 | 0.089556 | 0.089556 | 0.0 | 7.77 Comm | 0.036647 | 0.036647 | 0.036647 | 0.0 | 3.18 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.06 Other | | 0.09094 | | | 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: 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 = 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 : 69230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69230 -1322.6961 -1322.6961 425.28981 -304.01267 473.37826 1106.5038 -1322.6961 0 69300 -1322.6967 -1322.6967 27.692583 83.590356 -29.284053 28.771445 -1322.6967 0 69400 -1322.6967 -1322.6967 0.084000715 -0.013407773 0.22721267 0.038197251 -1322.6967 0 69500 -1322.6967 -1322.6967 0.015705436 0.0097481821 0.046261578 -0.0088934529 -1322.6967 0 69547 -1322.6967 -1322.6967 -0.00057757766 -0.00032572728 -1.4513184e-07 -0.0014068606 -1322.6967 0 Loop time of 0.66787 on 1 procs for 317 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.6961161 -1322.69671935 -1322.69671935 Force two-norm initial, final = 1.29299 2.66355e-06 Force max component initial, final = 1.11995 1.42394e-06 Final line search alpha, max atom move = 1 1.42394e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4667 | 0.4667 | 0.4667 | 0.0 | 69.88 Neigh | 0.10973 | 0.10973 | 0.10973 | 0.0 | 16.43 Comm | 0.03865 | 0.03865 | 0.03865 | 0.0 | 5.79 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.06 Other | | 0.05232 | | | 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: 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 = 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 : 69547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69547 -1322.6254 -1322.6254 355.80077 -313.51807 443.02797 937.89241 -1322.6254 0 69600 -1322.6259 -1322.6259 -91.417079 -4.4552208 -146.99837 -122.79765 -1322.6259 0 69700 -1322.6259 -1322.6259 0.17822455 0.075822594 0.03560484 0.4232462 -1322.6259 0 69800 -1322.6259 -1322.6259 -0.00010187942 0.0054712981 0.0051290693 -0.010906006 -1322.6259 0 69900 -1322.6259 -1322.6259 -2.1007401e-05 -0.00039771349 -0.00056723063 0.00090192191 -1322.6259 0 69960 -1322.6259 -1322.6259 5.1477044e-08 -3.0479612e-07 -1.7964046e-07 6.3886771e-07 -1322.6259 0 Loop time of 0.689052 on 1 procs for 413 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.6253971 -1322.62593218 -1322.62593218 Force two-norm initial, final = 1.13659 1.08344e-09 Force max component initial, final = 0.94933 6.46654e-10 Final line search alpha, max atom move = 1 6.46654e-10 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51892 | 0.51892 | 0.51892 | 0.0 | 75.31 Neigh | 0.077081 | 0.077081 | 0.077081 | 0.0 | 11.19 Comm | 0.024802 | 0.024802 | 0.024802 | 0.0 | 3.60 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.07 Other | | 0.06769 | | | 9.82 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 = 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 : 69960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69960 -1322.556 -1322.556 349.06842 -300.04664 426.98644 920.26545 -1322.556 0 70000 -1322.5565 -1322.5565 57.888874 -27.504601 126.80269 74.368537 -1322.5565 0 70100 -1322.5566 -1322.5566 -2.4580277 14.26314 -9.7852391 -11.851984 -1322.5566 0 70200 -1322.5566 -1322.5566 0.17262228 -0.29681622 0.86145104 -0.046767995 -1322.5566 0 70300 -1322.5566 -1322.5566 0.15169424 -0.05934411 0.14674806 0.36767878 -1322.5566 0 70400 -1322.5566 -1322.5566 -0.010495128 0.008816504 -0.028047315 -0.012254574 -1322.5566 0 70500 -1322.5566 -1322.5566 0.00087668218 0.0001894309 0.0013985977 0.0010420179 -1322.5566 0 70600 -1322.5566 -1322.5566 2.2527375e-05 0.00018239788 -0.00022479901 0.00010998325 -1322.5566 0 70610 -1322.5566 -1322.5566 0.00018093078 0.00016714826 0.00030390262 7.1741456e-05 -1322.5566 0 Loop time of 1.00648 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.55604175 -1322.55655567 -1322.55655567 Force two-norm initial, final = 1.11 3.75166e-07 Force max component initial, final = 0.931521 3.07627e-07 Final line search alpha, max atom move = 1 3.07627e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80145 | 0.80145 | 0.80145 | 0.0 | 79.63 Neigh | 0.07616 | 0.07616 | 0.07616 | 0.0 | 7.57 Comm | 0.036179 | 0.036179 | 0.036179 | 0.0 | 3.59 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.07 Other | | 0.09188 | | | 9.13 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: 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 = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70610 -1322.4883 -1322.4883 362.43703 -278.72778 453.15606 912.88282 -1322.4883 0 70700 -1322.4888 -1322.4888 -22.602105 -46.062791 13.724563 -35.468086 -1322.4888 0 70800 -1322.4888 -1322.4888 0.0014523713 -0.0061665068 0.00066516402 0.0098584565 -1322.4888 0 70900 -1322.4888 -1322.4888 -0.00021926431 -0.00022523582 -0.00015615565 -0.00027640144 -1322.4888 0 71000 -1322.4888 -1322.4888 4.5756145e-06 1.9863908e-05 -1.3282871e-05 7.1458062e-06 -1322.4888 0 71064 -1322.4888 -1322.4888 1.7599348e-07 6.3539712e-07 9.2851694e-08 -2.0026839e-07 -1322.4888 0 Loop time of 0.817692 on 1 procs for 454 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.48832061 -1322.4888187 -1322.4888187 Force two-norm initial, final = 1.10723 6.85883e-10 Force max component initial, final = 0.92408 6.43225e-10 Final line search alpha, max atom move = 1 6.43225e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64227 | 0.64227 | 0.64227 | 0.0 | 78.55 Neigh | 0.078091 | 0.078091 | 0.078091 | 0.0 | 9.55 Comm | 0.027792 | 0.027792 | 0.027792 | 0.0 | 3.40 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.05 Other | | 0.06901 | | | 8.44 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 = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71064 -1322.4224 -1322.4224 332.6161 -273.50029 394.08187 877.26672 -1322.4224 0 71100 -1322.4228 -1322.4228 25.177391 1.2310633 -3.521819 77.82293 -1322.4228 0 71200 -1322.4229 -1322.4229 0.11794679 -2.7418399 -3.0203012 6.1159815 -1322.4229 0 71300 -1322.4229 -1322.4229 -0.77109323 -0.98756045 -0.52084609 -0.80487316 -1322.4229 0 71400 -1322.4229 -1322.4229 0.15844013 0.075412591 -0.081142769 0.48105058 -1322.4229 0 71447 -1322.4229 -1322.4229 0.0012231612 0.00088335364 -9.4366036e-06 0.0027955664 -1322.4229 0 Loop time of 0.661206 on 1 procs for 383 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.42239306 -1322.42285817 -1322.42285817 Force two-norm initial, final = 1.04959 5.6814e-06 Force max component initial, final = 0.888059 2.82994e-06 Final line search alpha, max atom move = 1 2.82994e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49511 | 0.49511 | 0.49511 | 0.0 | 74.88 Neigh | 0.081825 | 0.081825 | 0.081825 | 0.0 | 12.38 Comm | 0.024786 | 0.024786 | 0.024786 | 0.0 | 3.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.06 Other | | 0.05895 | | | 8.92 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: 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 = 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 : 71447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71447 -1322.3584 -1322.3584 323.16269 -260.4905 377.52127 852.45731 -1322.3584 0 71500 -1322.3588 -1322.3588 0.13391497 -9.6234583 -1.1072371 11.13244 -1322.3588 0 71600 -1322.3588 -1322.3588 -0.061565701 -1.4546784 2.198573 -0.92859175 -1322.3588 0 71700 -1322.3588 -1322.3588 -0.6462458 -1.0408138 -0.078633033 -0.81929054 -1322.3588 0 71800 -1322.3588 -1322.3588 0.077127407 -0.35200522 -0.028505149 0.61189259 -1322.3588 0 71894 -1322.3588 -1322.3588 -1.2365486e-05 -6.9735993e-06 9.8008954e-06 -3.9923753e-05 -1322.3588 0 Loop time of 0.749475 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.35838902 -1322.35882736 -1322.35882736 Force two-norm initial, final = 1.0164 8.32313e-08 Force max component initial, final = 0.862973 4.0416e-08 Final line search alpha, max atom move = 1 4.0416e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57547 | 0.57547 | 0.57547 | 0.0 | 76.78 Neigh | 0.076269 | 0.076269 | 0.076269 | 0.0 | 10.18 Comm | 0.027683 | 0.027683 | 0.027683 | 0.0 | 3.69 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.06 Other | | 0.0695 | | | 9.27 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: 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 = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71894 -1322.2965 -1322.2965 334.0752 -242.604 390.3783 854.45131 -1322.2965 0 71900 -1322.2967 -1322.2967 -50.952529 -305.41441 324.84591 -172.2891 -1322.2967 0 72000 -1322.2969 -1322.2969 -1.3065035 9.6256046 -8.5346403 -5.0104747 -1322.2969 0 72100 -1322.2969 -1322.2969 0.10606982 0.10347768 0.07115501 0.14357677 -1322.2969 0 72200 -1322.2969 -1322.2969 -0.00074803642 -0.00046317684 0.00027823927 -0.0020591717 -1322.2969 0 72300 -1322.2969 -1322.2969 -8.6653244e-07 -1.6007197e-06 -1.3043418e-06 3.0546416e-07 -1322.2969 0 72356 -1322.2969 -1322.2969 -5.9560997e-08 -8.6567894e-08 -4.5226067e-08 -4.6889031e-08 -1322.2969 0 Loop time of 0.818885 on 1 procs for 462 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.29647017 -1322.2968909 -1322.2968909 Force two-norm initial, final = 1.0167 1.19394e-10 Force max component initial, final = 0.86502 8.76428e-11 Final line search alpha, max atom move = 1 8.76428e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61124 | 0.61124 | 0.61124 | 0.0 | 74.64 Neigh | 0.10625 | 0.10625 | 0.10625 | 0.0 | 12.98 Comm | 0.029588 | 0.029588 | 0.029588 | 0.0 | 3.61 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.06 Other | | 0.07117 | | | 8.69 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: 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 = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72356 -1322.2368 -1322.2368 301.94233 -234.85082 343.92263 796.75519 -1322.2368 0 72400 -1322.2371 -1322.2371 26.474193 -4.2534166 22.128082 61.547912 -1322.2371 0 72500 -1322.2372 -1322.2372 -0.50650246 -0.34398012 -0.093610149 -1.0819171 -1322.2372 0 72600 -1322.2372 -1322.2372 0.29410921 0.24488794 0.32795324 0.30948645 -1322.2372 0 72700 -1322.2372 -1322.2372 0.02634882 -0.0001890105 -0.045959234 0.12519471 -1322.2372 0 72800 -1322.2372 -1322.2372 -0.00026177148 0.00032866268 -0.00078359379 -0.00033038333 -1322.2372 0 72900 -1322.2372 -1322.2372 -1.4741182e-07 -2.9974808e-07 6.8698268e-08 -2.1118564e-07 -1322.2372 0 72951 -1322.2372 -1322.2372 -1.4690988e-07 -3.1911263e-07 -1.8923641e-07 6.7619394e-08 -1322.2372 0 Loop time of 0.980956 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.23679071 -1322.23717246 -1322.23717246 Force two-norm initial, final = 0.944313 3.89959e-10 Force max component initial, final = 0.806637 3.23085e-10 Final line search alpha, max atom move = 1 3.23085e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76592 | 0.76592 | 0.76592 | 0.0 | 78.08 Neigh | 0.087561 | 0.087561 | 0.087561 | 0.0 | 8.93 Comm | 0.035856 | 0.035856 | 0.035856 | 0.0 | 3.66 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.07 Other | | 0.09084 | | | 9.26 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: 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 = 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 : 72951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72951 -1322.1794 -1322.1794 290.41078 -222.29175 327.09647 766.42764 -1322.1794 0 73000 -1322.1798 -1322.1798 74.367554 143.43211 80.369488 -0.69893108 -1322.1798 0 73100 -1322.1798 -1322.1798 -0.15571512 0.023883849 -0.31265339 -0.17837583 -1322.1798 0 73200 -1322.1798 -1322.1798 0.00016428703 0.00015905084 0.00011287017 0.00022094008 -1322.1798 0 73300 -1322.1798 -1322.1798 -1.4271762e-06 8.3272948e-06 -2.9807377e-06 -9.6280858e-06 -1322.1798 0 73310 -1322.1798 -1322.1798 7.0603357e-06 8.6775747e-06 2.5319286e-06 9.9715039e-06 -1322.1798 0 Loop time of 0.613468 on 1 procs for 359 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 = -1322.17941965 -1322.17977236 -1322.17977236 Force two-norm initial, final = 0.906027 1.36538e-08 Force max component initial, final = 0.775957 1.00954e-08 Final line search alpha, max atom move = 1 1.00954e-08 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45464 | 0.45464 | 0.45464 | 0.0 | 74.11 Neigh | 0.081511 | 0.081511 | 0.081511 | 0.0 | 13.29 Comm | 0.023267 | 0.023267 | 0.023267 | 0.0 | 3.79 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.07 Other | | 0.05355 | | | 8.73 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 = 79 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73310 -1322.1245 -1322.1245 257.05019 -244.52622 310.22196 705.45482 -1322.1245 0 73400 -1322.1248 -1322.1248 -12.181083 -27.381918 11.602693 -20.764024 -1322.1248 0 73500 -1322.1248 -1322.1248 -0.33202777 -3.5217806 -1.3875166 3.9132139 -1322.1248 0 73600 -1322.1248 -1322.1248 0.27831853 0.53089402 0.46209992 -0.15803836 -1322.1248 0 73652 -1322.1248 -1322.1248 0.031763308 0.047475828 -0.0098316278 0.057645725 -1322.1248 0 Loop time of 0.582453 on 1 procs for 342 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.12452832 -1322.12484347 -1322.12484347 Force two-norm initial, final = 0.850491 7.77452e-05 Force max component initial, final = 0.714247 5.83638e-05 Final line search alpha, max atom move = 1 5.83638e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4357 | 0.4357 | 0.4357 | 0.0 | 74.81 Neigh | 0.072872 | 0.072872 | 0.072872 | 0.0 | 12.51 Comm | 0.021899 | 0.021899 | 0.021899 | 0.0 | 3.76 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.06 Other | | 0.05154 | | | 8.85 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: 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 = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73652 -1322.0722 -1322.0722 265.60805 -197.75546 293.35687 701.22274 -1322.0722 0 73700 -1322.0724 -1322.0724 -19.744204 15.284739 -88.729864 14.212515 -1322.0724 0 73800 -1322.0725 -1322.0725 1.3830559 1.3945711 1.2838288 1.470768 -1322.0725 0 73900 -1322.0725 -1322.0725 0.075206738 0.037359004 -0.15596768 0.34422889 -1322.0725 0 73953 -1322.0725 -1322.0725 -0.02793733 -0.10646173 -0.015956731 0.038606467 -1322.0725 0 Loop time of 0.552173 on 1 procs for 301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.07215856 -1322.07245308 -1322.07245308 Force two-norm initial, final = 0.825328 0.000176464 Force max component initial, final = 0.709981 0.000107795 Final line search alpha, max atom move = 1 0.000107795 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38404 | 0.38404 | 0.38404 | 0.0 | 69.55 Neigh | 0.10038 | 0.10038 | 0.10038 | 0.0 | 18.18 Comm | 0.021697 | 0.021697 | 0.021697 | 0.0 | 3.93 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.06 Other | | 0.04564 | | | 8.27 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: 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 = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73953 -1322.0224 -1322.0224 241.82892 -211.09874 276.4236 660.1619 -1322.0224 0 74000 -1322.0227 -1322.0227 13.888417 -8.5506392 70.491325 -20.275434 -1322.0227 0 74100 -1322.0227 -1322.0227 0.98687534 1.4098767 1.3181333 0.23261605 -1322.0227 0 74200 -1322.0227 -1322.0227 0.59304535 1.2978677 0.84311328 -0.36184494 -1322.0227 0 74300 -1322.0227 -1322.0227 -0.12038588 -0.36961163 -0.070964384 0.07941837 -1322.0227 0 74400 -1322.0227 -1322.0227 -6.225644e-06 4.7472963e-05 4.2490293e-05 -0.00010864019 -1322.0227 0 74500 -1322.0227 -1322.0227 2.2097296e-08 -1.5652265e-08 5.1034172e-08 3.0909982e-08 -1322.0227 0 74517 -1322.0227 -1322.0227 5.6019877e-09 -1.0970497e-08 1.5456654e-08 1.2319806e-08 -1322.0227 0 Loop time of 0.940077 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.02242959 -1322.02269326 -1322.02269326 Force two-norm initial, final = 0.783988 4.97881e-11 Force max component initial, final = 0.668425 1.56504e-11 Final line search alpha, max atom move = 1 1.56504e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73447 | 0.73447 | 0.73447 | 0.0 | 78.13 Neigh | 0.082912 | 0.082912 | 0.082912 | 0.0 | 8.82 Comm | 0.034565 | 0.034565 | 0.034565 | 0.0 | 3.68 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.07 Other | | 0.08734 | | | 9.29 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: 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 = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74517 -1321.9754 -1321.9754 281.15815 -114.37417 268.97447 688.87414 -1321.9754 0 74600 -1321.9757 -1321.9757 12.165477 -4.1765313 -3.860178 44.533141 -1321.9757 0 74700 -1321.9757 -1321.9757 2.8702799 1.2675005 5.2392411 2.1040981 -1321.9757 0 74800 -1321.9757 -1321.9757 -0.037004953 -0.046757988 -0.040385132 -0.023871738 -1321.9757 0 74900 -1321.9757 -1321.9757 -0.0011901152 -0.0011455217 -0.0012546199 -0.0011702041 -1321.9757 0 75000 -1321.9757 -1321.9757 9.886921e-07 1.2071021e-06 5.1803812e-07 1.2409361e-06 -1321.9757 0 75053 -1321.9757 -1321.9757 -7.6422994e-08 -1.9984155e-08 -1.8390756e-07 -2.5377264e-08 -1321.9757 0 Loop time of 1.95581 on 1 procs for 536 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.97540724 -1321.97566077 -1321.97566077 Force two-norm initial, final = 0.783661 1.97731e-10 Force max component initial, final = 0.697514 1.86219e-10 Final line search alpha, max atom move = 1 1.86219e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5126 | 1.5126 | 1.5126 | 0.0 | 77.34 Neigh | 0.20657 | 0.20657 | 0.20657 | 0.0 | 10.56 Comm | 0.076567 | 0.076567 | 0.076567 | 0.0 | 3.91 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.04 Other | | 0.1593 | | | 8.14 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: 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 = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75053 -1321.9313 -1321.9313 224.65705 -162.10359 242.4195 593.65524 -1321.9313 0 75100 -1321.9315 -1321.9315 23.253342 18.840627 27.26728 23.652119 -1321.9315 0 75200 -1321.9315 -1321.9315 4.7074977 5.6327035 4.2176261 4.2721635 -1321.9315 0 75300 -1321.9315 -1321.9315 0.066291132 -0.037586931 -0.074926253 0.31138658 -1321.9315 0 75400 -1321.9315 -1321.9315 -0.0764328 -0.10971636 -0.13386042 0.01427838 -1321.9315 0 75477 -1321.9315 -1321.9315 -2.7805202e-05 -6.8365858e-05 -7.9753231e-05 6.4703483e-05 -1321.9315 0 Loop time of 1.08529 on 1 procs for 424 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.93129238 -1321.93150315 -1321.93150315 Force two-norm initial, final = 0.695266 1.27783e-07 Force max component initial, final = 0.601118 8.07573e-08 Final line search alpha, max atom move = 1 8.07573e-08 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75865 | 0.75865 | 0.75865 | 0.0 | 69.90 Neigh | 0.22298 | 0.22298 | 0.22298 | 0.0 | 20.55 Comm | 0.03036 | 0.03036 | 0.03036 | 0.0 | 2.80 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.04 Other | | 0.0727 | | | 6.70 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: 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 = 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 : 75477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75477 -1321.89 -1321.89 210.42686 -150.31176 225.50337 556.08897 -1321.89 0 75500 -1321.8901 -1321.8901 -70.05273 -116.48089 31.936218 -125.61352 -1321.8901 0 75600 -1321.8902 -1321.8902 11.349927 -3.003037 18.320366 18.732451 -1321.8902 0 75700 -1321.8902 -1321.8902 -0.17988997 -0.12573283 0.6394513 -1.0533884 -1321.8902 0 75800 -1321.8902 -1321.8902 -0.29784124 -0.56175622 -0.3177246 -0.014042913 -1321.8902 0 75900 -1321.8902 -1321.8902 0.033907364 0.069844472 -0.011435034 0.043312653 -1321.8902 0 76000 -1321.8902 -1321.8902 0.00020254506 -0.00026751374 0.00061091284 0.00026423609 -1321.8902 0 76100 -1321.8902 -1321.8902 5.0677516e-05 0.00010593883 -1.8943145e-05 6.503686e-05 -1321.8902 0 76200 -1321.8902 -1321.8902 -1.6943519e-09 -6.9910037e-07 1.0012988e-06 -3.0728148e-07 -1321.8902 0 76229 -1321.8902 -1321.8902 -9.8520868e-09 4.1810097e-09 -2.50212e-08 -8.7160703e-09 -1321.8902 0 Loop time of 1.93321 on 1 procs for 752 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.88997066 -1321.89015545 -1321.89015545 Force two-norm initial, final = 0.650324 3.5718e-11 Force max component initial, final = 0.563092 2.53368e-11 Final line search alpha, max atom move = 1 2.53368e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6003 | 1.6003 | 1.6003 | 0.0 | 82.78 Neigh | 0.085476 | 0.085476 | 0.085476 | 0.0 | 4.42 Comm | 0.06016 | 0.06016 | 0.06016 | 0.0 | 3.11 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.04 Other | | 0.1862 | | | 9.63 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: 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 = 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 : 76229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76229 -1321.8515 -1321.8515 174.71384 -197.60273 207.41833 514.32594 -1321.8515 0 76300 -1321.8517 -1321.8517 -35.406515 -15.905395 -46.806795 -43.507354 -1321.8517 0 76400 -1321.8517 -1321.8517 -1.7850341 -1.2282374 -1.8888019 -2.2380629 -1321.8517 0 76500 -1321.8517 -1321.8517 0.094492441 0.072794741 -0.1627546 0.37343718 -1321.8517 0 76600 -1321.8517 -1321.8517 -0.0096063593 0.055990891 -0.19886454 0.11405457 -1321.8517 0 76700 -1321.8517 -1321.8517 0.00031941231 -0.0005174946 0.0016726074 -0.00019687589 -1321.8517 0 76800 -1321.8517 -1321.8517 4.1689228e-05 4.1487764e-05 2.2809139e-05 6.077078e-05 -1321.8517 0 76843 -1321.8517 -1321.8517 -2.5643907e-06 -2.4601702e-06 -2.7360788e-06 -2.4969232e-06 -1321.8517 0 Loop time of 1.83971 on 1 procs for 614 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.8515292 -1321.85168768 -1321.85168768 Force two-norm initial, final = 0.617651 5.65377e-09 Force max component initial, final = 0.520814 2.77063e-09 Final line search alpha, max atom move = 1 2.77063e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4762 | 1.4762 | 1.4762 | 0.0 | 80.24 Neigh | 0.1367 | 0.1367 | 0.1367 | 0.0 | 7.43 Comm | 0.051306 | 0.051306 | 0.051306 | 0.0 | 2.79 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.04 Other | | 0.1746 | | | 9.49 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: 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 = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76843 -1321.8161 -1321.8161 180.90014 -127.57144 191.72201 478.54985 -1321.8161 0 76900 -1321.8162 -1321.8162 -10.802314 -16.069783 -5.5428693 -10.794289 -1321.8162 0 77000 -1321.8162 -1321.8162 0.32047654 1.1455536 -0.96497796 0.78085395 -1321.8162 0 77100 -1321.8162 -1321.8162 0.22009071 -0.014361664 0.54381117 0.13082261 -1321.8162 0 77200 -1321.8162 -1321.8162 -0.034640833 0.31161102 0.066079804 -0.48161332 -1321.8162 0 77300 -1321.8162 -1321.8162 -0.0048320369 0.0043467927 -0.03326379 0.014420886 -1321.8162 0 77350 -1321.8162 -1321.8162 -0.0084910416 -0.0066408625 -0.0090337882 -0.009798474 -1321.8162 0 Loop time of 1.0818 on 1 procs for 507 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 = -1321.81607644 -1321.8162157 -1321.8162157 Force two-norm initial, final = 0.558367 1.60463e-05 Force max component initial, final = 0.484596 9.92225e-06 Final line search alpha, max atom move = 1 9.92225e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81463 | 0.81463 | 0.81463 | 0.0 | 75.30 Neigh | 0.1047 | 0.1047 | 0.1047 | 0.0 | 9.68 Comm | 0.049753 | 0.049753 | 0.049753 | 0.0 | 4.60 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.06 Other | | 0.1119 | | | 10.35 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: 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 = 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 : 77350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77350 -1321.7837 -1321.7837 165.65982 -116.38693 174.78666 438.57972 -1321.7837 0 77400 -1321.7838 -1321.7838 0.67887642 4.953806 12.330572 -15.247749 -1321.7838 0 77500 -1321.7838 -1321.7838 -0.55132577 -0.85938046 -2.7250477 1.9304508 -1321.7838 0 77600 -1321.7838 -1321.7838 0.20557592 -0.24107306 0.38980552 0.46799529 -1321.7838 0 77700 -1321.7838 -1321.7838 0.18568434 0.23255115 0.38468651 -0.060184633 -1321.7838 0 77746 -1321.7838 -1321.7838 0.0001764039 -0.0021885373 0.0033006148 -0.00058286578 -1321.7838 0 Loop time of 0.866015 on 1 procs for 396 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.78367113 -1321.78378591 -1321.78378591 Force two-norm initial, final = 0.511281 6.57108e-06 Force max component initial, final = 0.44413 3.34243e-06 Final line search alpha, max atom move = 1 3.34243e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61733 | 0.61733 | 0.61733 | 0.0 | 71.28 Neigh | 0.13621 | 0.13621 | 0.13621 | 0.0 | 15.73 Comm | 0.033242 | 0.033242 | 0.033242 | 0.0 | 3.84 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.05 Other | | 0.07865 | | | 9.08 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: 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 = 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 : 77746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77746 -1321.7543 -1321.7543 150.41324 -104.97227 157.97332 398.23867 -1321.7543 0 77800 -1321.7543 -1321.7543 -7.6676703 -5.9274986 -4.6301662 -12.445346 -1321.7543 0 77900 -1321.7543 -1321.7543 -0.25965196 -2.491068 1.1582656 0.55384649 -1321.7543 0 78000 -1321.7543 -1321.7543 0.0012180456 0.0024066751 -0.00035283822 0.0016003 -1321.7543 0 78100 -1321.7543 -1321.7543 4.932341e-08 -1.4229747e-07 -2.9450584e-08 3.1971828e-07 -1321.7543 0 78200 -1321.7543 -1321.7543 7.0439002e-07 3.6102918e-07 8.8444952e-07 8.6769136e-07 -1321.7543 0 78206 -1321.7543 -1321.7543 1.9682374e-09 5.0386584e-08 3.5770435e-08 -8.0252306e-08 -1321.7543 0 Loop time of 0.935218 on 1 procs for 460 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 = -1321.75425365 -1321.75434825 -1321.75434825 Force two-norm initial, final = 0.463819 1.27026e-10 Force max component initial, final = 0.403285 8.12691e-11 Final line search alpha, max atom move = 1 8.12691e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7416 | 0.7416 | 0.7416 | 0.0 | 79.30 Neigh | 0.068906 | 0.068906 | 0.068906 | 0.0 | 7.37 Comm | 0.032587 | 0.032587 | 0.032587 | 0.0 | 3.48 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.06 Other | | 0.09143 | | | 9.78 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: 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 = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78206 -1321.7279 -1321.7279 134.97394 -93.636567 141.17244 357.38596 -1321.7279 0 78300 -1321.7279 -1321.7279 -1.0708148 22.865051 -3.445489 -22.632006 -1321.7279 0 78400 -1321.7279 -1321.7279 -0.19868578 -0.26966905 0.02360005 -0.34998836 -1321.7279 0 78500 -1321.7279 -1321.7279 -0.030460993 0.022828764 -0.025630469 -0.088581275 -1321.7279 0 78600 -1321.7279 -1321.7279 -0.00012966054 6.3877976e-05 0.00020417724 -0.00065703682 -1321.7279 0 78700 -1321.7279 -1321.7279 -3.1401341e-05 -6.5804835e-05 -5.6753198e-05 2.8354011e-05 -1321.7279 0 78733 -1321.7279 -1321.7279 3.0491406e-07 -1.0983326e-06 -9.7657425e-08 2.1107322e-06 -1321.7279 0 Loop time of 0.947224 on 1 procs for 527 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.72785907 -1321.72793523 -1321.72793523 Force two-norm initial, final = 0.415892 3.36448e-09 Force max component initial, final = 0.36192 2.13751e-09 Final line search alpha, max atom move = 1 2.13751e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75088 | 0.75088 | 0.75088 | 0.0 | 79.27 Neigh | 0.084102 | 0.084102 | 0.084102 | 0.0 | 8.88 Comm | 0.031533 | 0.031533 | 0.031533 | 0.0 | 3.33 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.06 Other | | 0.08001 | | | 8.45 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: 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 = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78733 -1321.7045 -1321.7045 119.37622 -82.372589 124.40357 316.09769 -1321.7045 0 78800 -1321.7046 -1321.7046 -14.886298 -24.896326 -18.344017 -1.4185512 -1321.7046 0 78900 -1321.7046 -1321.7046 -0.25542824 -0.11864011 -0.52260662 -0.125038 -1321.7046 0 79000 -1321.7046 -1321.7046 0.10519689 0.30887649 -0.19003763 0.1967518 -1321.7046 0 79100 -1321.7046 -1321.7046 0.043275651 -0.080871514 0.067698522 0.14299995 -1321.7046 0 79200 -1321.7046 -1321.7046 5.304523e-05 -0.00012554512 0.00029659986 -1.1919051e-05 -1321.7046 0 79214 -1321.7046 -1321.7046 1.9842685e-06 -2.9189254e-06 1.3136612e-05 -4.2648812e-06 -1321.7046 0 Loop time of 0.848673 on 1 procs for 481 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.70451539 -1321.70457496 -1321.70457496 Force two-norm initial, final = 0.367575 2.28991e-08 Force max component initial, final = 0.320113 1.33036e-08 Final line search alpha, max atom move = 1 1.33036e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67726 | 0.67726 | 0.67726 | 0.0 | 79.80 Neigh | 0.065952 | 0.065952 | 0.065952 | 0.0 | 7.77 Comm | 0.029418 | 0.029418 | 0.029418 | 0.0 | 3.47 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.06 Other | | 0.07542 | | | 8.89 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: 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 = 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 : 79214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79214 -1321.6842 -1321.6842 103.64348 -71.170872 107.66314 274.43816 -1321.6842 0 79300 -1321.6843 -1321.6843 11.524721 4.3382666 -1.1722791 31.408175 -1321.6843 0 79400 -1321.6843 -1321.6843 0.1842944 0.22617558 0.18072493 0.14598269 -1321.6843 0 79500 -1321.6843 -1321.6843 0.0042168209 0.0015856655 0.0046348009 0.0064299964 -1321.6843 0 79578 -1321.6843 -1321.6843 -3.4323379e-06 2.5193706e-06 -1.0420729e-05 -2.3956551e-06 -1321.6843 0 Loop time of 0.587163 on 1 procs for 364 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.68424655 -1321.68429144 -1321.68429144 Force two-norm initial, final = 0.318927 6.05858e-08 Force max component initial, final = 0.277927 1.2633e-08 Final line search alpha, max atom move = 1 1.2633e-08 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46858 | 0.46858 | 0.46858 | 0.0 | 79.80 Neigh | 0.044856 | 0.044856 | 0.044856 | 0.0 | 7.64 Comm | 0.020842 | 0.020842 | 0.020842 | 0.0 | 3.55 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.07 Other | | 0.05244 | | | 8.93 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: 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 = 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 : 79578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79578 -1321.6671 -1321.6671 130.05816 -57.184179 112.22274 335.13591 -1321.6671 0 79600 -1321.6671 -1321.6671 -17.378411 -6.2952037 -31.527309 -14.31272 -1321.6671 0 79700 -1321.6671 -1321.6671 -0.35912238 -0.2002684 -0.52287559 -0.35422314 -1321.6671 0 79800 -1321.6671 -1321.6671 0.75563701 -0.20380988 1.0486029 1.4221179 -1321.6671 0 79900 -1321.6671 -1321.6671 -0.0022764019 -0.16154973 0.40620419 -0.25148367 -1321.6671 0 80000 -1321.6671 -1321.6671 -0.00013341572 0.0053135385 -0.00082197093 -0.0048918147 -1321.6671 0 80100 -1321.6671 -1321.6671 0.0002545192 0.00044766242 0.0011396475 -0.00082375235 -1321.6671 0 80178 -1321.6671 -1321.6671 0.0012784304 0.0013240893 0.00045036723 0.0020608347 -1321.6671 0 Loop time of 1.04407 on 1 procs for 600 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.6670848 -1321.66712615 -1321.66712615 Force two-norm initial, final = 0.369857 2.77425e-06 Force max component initial, final = 0.339401 2.08705e-06 Final line search alpha, max atom move = 1 2.08705e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87732 | 0.87732 | 0.87732 | 0.0 | 84.03 Neigh | 0.03846 | 0.03846 | 0.03846 | 0.0 | 3.68 Comm | 0.033829 | 0.033829 | 0.033829 | 0.0 | 3.24 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.06 Other | | 0.09371 | | | 8.98 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: 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 = 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 : 80178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80178 -1321.6531 -1321.6531 92.885567 -47.397938 84.81348 241.24116 -1321.6531 0 80200 -1321.6531 -1321.6531 -34.612829 -58.370712 -18.462445 -27.00533 -1321.6531 0 80300 -1321.6531 -1321.6531 -1.3264777 -1.530225 -1.0576353 -1.3915728 -1321.6531 0 80400 -1321.6531 -1321.6531 0.079568148 -0.010524131 0.16418106 0.08504752 -1321.6531 0 80437 -1321.6531 -1321.6531 -0.0082892263 -0.0089365249 -0.0015624673 -0.014368687 -1321.6531 0 Loop time of 0.502492 on 1 procs for 259 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.65308294 -1321.65310798 -1321.65310798 Force two-norm initial, final = 0.270512 1.87168e-05 Force max component initial, final = 0.244314 1.45517e-05 Final line search alpha, max atom move = 1 1.45517e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39798 | 0.39798 | 0.39798 | 0.0 | 79.20 Neigh | 0.048042 | 0.048042 | 0.048042 | 0.0 | 9.56 Comm | 0.015674 | 0.015674 | 0.015674 | 0.0 | 3.12 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.06 Other | | 0.04045 | | | 8.05 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: 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 = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80437 -1321.6422 -1321.6422 55.718484 -37.766712 57.497864 147.4243 -1321.6422 0 80500 -1321.6422 -1321.6422 -1.4416982 0.63875029 -0.35890187 -4.6049429 -1321.6422 0 80600 -1321.6422 -1321.6422 -0.87401914 -0.71078502 -1.1478797 -0.76339275 -1321.6422 0 80700 -1321.6422 -1321.6422 -0.91908822 -0.46901321 -1.6259833 -0.6622681 -1321.6422 0 80800 -1321.6422 -1321.6422 -0.48795669 -0.96471183 0.17610299 -0.67526123 -1321.6422 0 80900 -1321.6422 -1321.6422 -0.005889131 -0.018053107 -0.010992778 0.011378491 -1321.6422 0 81000 -1321.6422 -1321.6422 -0.0022038702 -0.0029153839 -0.00092112669 -0.0027751001 -1321.6422 0 81100 -1321.6422 -1321.6422 -7.1962667e-05 0.00032328224 -0.00034532829 -0.00019384195 -1321.6422 0 81200 -1321.6422 -1321.6422 -2.8126843e-07 2.1706118e-06 9.9426746e-07 -4.0086845e-06 -1321.6422 0 81253 -1321.6422 -1321.6422 -1.0230901e-08 -5.3998967e-09 -6.3820954e-10 -2.4654597e-08 -1321.6422 0 Loop time of 2.36282 on 1 procs for 816 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.64220241 -1321.64221541 -1321.64221541 Force two-norm initial, final = 0.17112 4.2941e-11 Force max component initial, final = 0.149304 2.49689e-11 Final line search alpha, max atom move = 1 2.49689e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0103 | 2.0103 | 2.0103 | 0.0 | 85.08 Neigh | 0.026618 | 0.026618 | 0.026618 | 0.0 | 1.13 Comm | 0.11789 | 0.11789 | 0.11789 | 0.0 | 4.99 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.04 Other | | 0.2069 | | | 8.76 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: 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 = 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 : 81253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81253 -1321.6345 -1321.6345 18.426505 -66.590993 30.15435 91.716159 -1321.6345 0 81300 -1321.6345 -1321.6345 -2.8892117 -2.1459514 -2.3315853 -4.1900984 -1321.6345 0 81400 -1321.6345 -1321.6345 0.064600155 -0.076178233 0.071239432 0.19873927 -1321.6345 0 81500 -1321.6345 -1321.6345 -0.0045926906 -0.023102074 -0.0025923818 0.011916384 -1321.6345 0 81600 -1321.6345 -1321.6345 -8.2112496e-05 0.0001104612 0.00060024328 -0.00095704197 -1321.6345 0 81611 -1321.6345 -1321.6345 -2.6294407e-06 8.615663e-05 0.00015392391 -0.00024796886 -1321.6345 0 Loop time of 1.12067 on 1 procs for 358 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.63450567 -1321.63451154 -1321.63451154 Force two-norm initial, final = 0.122992 3.92789e-07 Force max component initial, final = 0.0928859 2.51131e-07 Final line search alpha, max atom move = 1 2.51131e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98925 | 0.98925 | 0.98925 | 0.0 | 88.27 Neigh | 0.013062 | 0.013062 | 0.013062 | 0.0 | 1.17 Comm | 0.019939 | 0.019939 | 0.019939 | 0.0 | 1.78 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.04 Other | | 0.0979 | | | 8.74 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: 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 = 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 : 81611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81611 -1321.63 -1321.63 23.430433 -15.987937 24.154962 62.124276 -1321.63 0 81700 -1321.63 -1321.63 -1.2337589 0.24587955 -0.20070552 -3.7464508 -1321.63 0 81800 -1321.63 -1321.63 1.267499e-05 0.00015242828 -9.8476513e-06 -0.00010455566 -1321.63 0 81900 -1321.63 -1321.63 2.7659641e-07 2.5743357e-07 3.9499657e-08 5.3285599e-07 -1321.63 0 81951 -1321.63 -1321.63 3.4623391e-07 2.725571e-07 3.709124e-07 3.9523222e-07 -1321.63 0 Loop time of 1.08394 on 1 procs for 340 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.62997526 -1321.62997758 -1321.62997758 Force two-norm initial, final = 0.0721194 6.20736e-10 Force max component initial, final = 0.0629167 4.00274e-10 Final line search alpha, max atom move = 1 4.00274e-10 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90615 | 0.90615 | 0.90615 | 0.0 | 83.60 Neigh | 0.028419 | 0.028419 | 0.028419 | 0.0 | 2.62 Comm | 0.034772 | 0.034772 | 0.034772 | 0.0 | 3.21 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.04 Other | | 0.1141 | | | 10.53 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: 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 = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81951 -1321.6286 -1321.6286 7.3251425 -5.0139323 7.5575778 19.431782 -1321.6286 0 82000 -1321.6286 -1321.6286 0.29579245 -1.717989 1.1614779 1.4438885 -1321.6286 0 82100 -1321.6286 -1321.6286 0.0037971423 -0.016672953 -0.0080762205 0.0361406 -1321.6286 0 82200 -1321.6286 -1321.6286 0.0024092496 -0.00147599 -0.0082788049 0.016982544 -1321.6286 0 82300 -1321.6286 -1321.6286 0.000146347 0.0002889139 -0.00028137165 0.00043149876 -1321.6286 0 82400 -1321.6286 -1321.6286 3.5481253e-08 -7.7249665e-10 5.9376483e-08 4.7839772e-08 -1321.6286 0 82420 -1321.6286 -1321.6286 1.0105397e-07 8.3207417e-08 8.6146045e-08 1.3380845e-07 -1321.6286 0 Loop time of 0.78376 on 1 procs for 469 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.62859134 -1321.62859157 -1321.62859157 Force two-norm initial, final = 0.0225831 1.96641e-10 Force max component initial, final = 0.0196797 1.35516e-10 Final line search alpha, max atom move = 1 1.35516e-10 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65378 | 0.65378 | 0.65378 | 0.0 | 83.42 Neigh | 0.014457 | 0.014457 | 0.014457 | 0.0 | 1.84 Comm | 0.024931 | 0.024931 | 0.024931 | 0.0 | 3.18 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.06 Other | | 0.08996 | | | 11.48 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82420 -1321.6304 -1321.6304 -8.7782889 5.948935 -9.0262883 -23.257513 -1321.6304 0 82495 -1321.6304 -1321.6304 -0.14540495 0.065829491 -0.4472304 -0.05481394 -1321.6304 0 Loop time of 0.137559 on 1 procs for 75 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 = -1321.63035455 -1321.63035486 -1321.63035486 Force two-norm initial, final = 0.0269461 0.000463977 Force max component initial, final = 0.0235543 0.000452936 Final line search alpha, max atom move = 1 0.000452936 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11169 | 0.11169 | 0.11169 | 0.0 | 81.19 Neigh | 0.0079215 | 0.0079215 | 0.0079215 | 0.0 | 5.76 Comm | 0.0046995 | 0.0046995 | 0.0046995 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.06 Other | | 0.01317 | | | 9.57 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: 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 = 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 : 82495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82495 -1321.6353 -1321.6353 -25.007543 16.973695 -26.046988 -65.949336 -1321.6353 0 82500 -1321.6353 -1321.6353 14.68902 44.898923 12.312382 -13.144246 -1321.6353 0 82600 -1321.6353 -1321.6353 4.3622579 6.7533195 5.6923421 0.64111218 -1321.6353 0 82700 -1321.6353 -1321.6353 -0.0093410604 0.011010302 0.11083188 -0.14986536 -1321.6353 0 82800 -1321.6353 -1321.6353 0.0011766712 0.23114446 -0.071697502 -0.15591694 -1321.6353 0 82875 -1321.6353 -1321.6353 0.011011037 0.012357849 0.010712109 0.0099631537 -1321.6353 0 Loop time of 0.618232 on 1 procs for 380 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 = -1321.63526335 -1321.63526593 -1321.63526593 Force two-norm initial, final = 0.0766363 2.29432e-05 Force max component initial, final = 0.0667908 1.25155e-05 Final line search alpha, max atom move = 1 1.25155e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50713 | 0.50713 | 0.50713 | 0.0 | 82.03 Neigh | 0.02352 | 0.02352 | 0.02352 | 0.0 | 3.80 Comm | 0.020795 | 0.020795 | 0.020795 | 0.0 | 3.36 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.06 Other | | 0.06631 | | | 10.73 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: 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 = 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 : 82875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82875 -1321.6434 -1321.6434 -19.832419 67.458611 -31.562223 -95.393644 -1321.6434 0 82900 -1321.6434 -1321.6434 8.6816497 10.046202 11.884369 4.1143791 -1321.6434 0 83000 -1321.6434 -1321.6434 -0.29272321 -0.039209077 -1.1323645 0.2934039 -1321.6434 0 83100 -1321.6434 -1321.6434 -0.0019125361 -0.0052767247 0.0021307357 -0.0025916194 -1321.6434 0 83200 -1321.6434 -1321.6434 -0.00014823114 0.000119913 -0.00074583576 0.00018122933 -1321.6434 0 83300 -1321.6434 -1321.6434 1.1755765e-06 1.847829e-06 4.161181e-07 1.2627822e-06 -1321.6434 0 83368 -1321.6434 -1321.6434 1.861896e-08 -1.2599814e-08 -2.3377995e-09 7.0794493e-08 -1321.6434 0 Loop time of 0.745783 on 1 procs for 493 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 = -1321.64335189 -1321.64335815 -1321.64335815 Force two-norm initial, final = 0.126892 1.22695e-10 Force max component initial, final = 0.0966105 7.16977e-11 Final line search alpha, max atom move = 1 7.16977e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6301 | 0.6301 | 0.6301 | 0.0 | 84.49 Neigh | 0.014185 | 0.014185 | 0.014185 | 0.0 | 1.90 Comm | 0.026075 | 0.026075 | 0.026075 | 0.0 | 3.50 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.07 Other | | 0.07479 | | | 10.03 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: 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 = 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 : 83368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83368 -1321.6546 -1321.6546 -57.051514 38.602234 -58.825701 -150.93107 -1321.6546 0 83400 -1321.6546 -1321.6546 -0.42103185 12.012813 -2.8314846 -10.444424 -1321.6546 0 83500 -1321.6546 -1321.6546 -0.069871811 -1.0171429 1.9612759 -1.1537484 -1321.6546 0 83600 -1321.6546 -1321.6546 -0.32941472 0.20632284 -0.63672112 -0.55784588 -1321.6546 0 83606 -1321.6546 -1321.6546 -0.17321977 -0.37049114 -0.0053664724 -0.14380169 -1321.6546 0 Loop time of 0.382085 on 1 procs for 238 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.65461327 -1321.65462684 -1321.65462684 Force two-norm initial, final = 0.1751 0.00055104 Force max component initial, final = 0.152856 0.000375213 Final line search alpha, max atom move = 1 0.000375213 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29778 | 0.29778 | 0.29778 | 0.0 | 77.94 Neigh | 0.034867 | 0.034867 | 0.034867 | 0.0 | 9.13 Comm | 0.013936 | 0.013936 | 0.013936 | 0.0 | 3.65 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.06 Other | | 0.0352 | | | 9.21 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: 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 = 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 : 83606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83606 -1321.669 -1321.669 -73.140202 49.223173 -75.388472 -193.25531 -1321.669 0 83700 -1321.669 -1321.669 -0.55810224 -0.12451088 -0.21923952 -1.3305563 -1321.669 0 83800 -1321.669 -1321.669 -0.052591554 -0.06945618 -0.057180673 -0.031137808 -1321.669 0 83838 -1321.669 -1321.669 -0.0039869617 -0.00053029701 -0.0076727894 -0.0037577987 -1321.669 0 Loop time of 0.494006 on 1 procs for 232 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.668998 -1321.66902017 -1321.66902017 Force two-norm initial, final = 0.224188 8.71006e-06 Force max component initial, final = 0.195719 7.77055e-06 Final line search alpha, max atom move = 1 7.77055e-06 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38749 | 0.38749 | 0.38749 | 0.0 | 78.44 Neigh | 0.053748 | 0.053748 | 0.053748 | 0.0 | 10.88 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 3.01 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.01 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.05 Other | | 0.03762 | | | 7.61 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: 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 = 34 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 : 83838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83838 -1321.6865 -1321.6865 -88.793315 60.609541 -91.94815 -235.04134 -1321.6865 0 83900 -1321.6865 -1321.6865 -1.8937184 7.0385952 -1.7923246 -10.927426 -1321.6865 0 84000 -1321.6865 -1321.6865 0.018883117 0.026301837 0.00094850737 0.029399007 -1321.6865 0 84100 -1321.6865 -1321.6865 0.0019664118 0.0026151661 0.0014918699 0.0017921994 -1321.6865 0 84200 -1321.6865 -1321.6865 9.7752655e-07 0.00011583181 -0.00013374281 2.0843578e-05 -1321.6865 0 84266 -1321.6865 -1321.6865 1.3161259e-06 -1.9201651e-07 2.5313139e-06 1.6090802e-06 -1321.6865 0 Loop time of 0.748024 on 1 procs for 428 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.68649158 -1321.68652457 -1321.68652457 Force two-norm initial, final = 0.272934 3.05058e-09 Force max component initial, final = 0.238036 2.56354e-09 Final line search alpha, max atom move = 1 2.56354e-09 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60932 | 0.60932 | 0.60932 | 0.0 | 81.46 Neigh | 0.046196 | 0.046196 | 0.046196 | 0.0 | 6.18 Comm | 0.025161 | 0.025161 | 0.025161 | 0.0 | 3.36 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.06 Other | | 0.06681 | | | 8.93 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: 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 = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84266 -1321.7071 -1321.7071 -104.50001 71.659714 -108.50128 -276.65848 -1321.7071 0 84300 -1321.7071 -1321.7071 -0.41562697 1.9021205 0.32145864 -3.4704601 -1321.7071 0 84400 -1321.7071 -1321.7071 -1.4268924 -1.7704977 -0.77332758 -1.7368519 -1321.7071 0 84500 -1321.7071 -1321.7071 0.027921122 -0.046559396 0.15769711 -0.027374353 -1321.7071 0 84600 -1321.7071 -1321.7071 0.047245272 0.038043942 0.0311331 0.072558774 -1321.7071 0 84700 -1321.7071 -1321.7071 3.2124146e-06 4.1382642e-06 2.2689244e-06 3.230055e-06 -1321.7071 0 84783 -1321.7071 -1321.7071 8.8828458e-07 1.6293399e-06 5.4278611e-07 4.9272777e-07 -1321.7071 0 Loop time of 0.845962 on 1 procs for 517 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.70707736 -1321.70712314 -1321.70712314 Force two-norm initial, final = 0.321438 1.834e-09 Force max component initial, final = 0.28018 1.65006e-09 Final line search alpha, max atom move = 1 1.65006e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68577 | 0.68577 | 0.68577 | 0.0 | 81.06 Neigh | 0.041191 | 0.041191 | 0.041191 | 0.0 | 4.87 Comm | 0.028898 | 0.028898 | 0.028898 | 0.0 | 3.42 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.06 Other | | 0.08946 | | | 10.57 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: 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 = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84783 -1321.7307 -1321.7307 -120.07815 82.749776 -125.06687 -317.91736 -1321.7307 0 84800 -1321.7308 -1321.7308 -28.426273 -8.2181495 -65.912243 -11.148426 -1321.7308 0 84900 -1321.7308 -1321.7308 2.2281912 -2.3302709 3.9166921 5.0981526 -1321.7308 0 85000 -1321.7308 -1321.7308 0.0022877786 -0.010435853 0.0012065423 0.016092646 -1321.7308 0 85100 -1321.7308 -1321.7308 -6.6318497e-06 0.00022942281 0.00044627629 -0.00069559465 -1321.7308 0 85200 -1321.7308 -1321.7308 1.9148603e-08 1.5027944e-07 -1.197991e-07 2.6965466e-08 -1321.7308 0 85300 -1321.7308 -1321.7308 -2.9698101e-08 -1.8623603e-08 -3.9001138e-08 -3.1469562e-08 -1321.7308 0 85303 -1321.7308 -1321.7308 2.5507316e-09 1.2180387e-08 4.6106099e-09 -9.1388024e-09 -1321.7308 0 Loop time of 1.42893 on 1 procs for 520 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 = -1321.73073488 -1321.7307954 -1321.7307954 Force two-norm initial, final = 0.369611 1.99334e-11 Force max component initial, final = 0.321961 1.23351e-11 Final line search alpha, max atom move = 1 1.23351e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2184 | 1.2184 | 1.2184 | 0.0 | 85.26 Neigh | 0.047844 | 0.047844 | 0.047844 | 0.0 | 3.35 Comm | 0.078166 | 0.078166 | 0.078166 | 0.0 | 5.47 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.04 Other | | 0.08377 | | | 5.86 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: 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 = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85303 -1321.7574 -1321.7574 -135.50211 93.887736 -141.63852 -358.75555 -1321.7574 0 85400 -1321.7575 -1321.7575 -5.0813156 -8.4542057 0.79443125 -7.5841722 -1321.7575 0 85500 -1321.7575 -1321.7575 0.36984381 0.21669037 0.36829547 0.52454559 -1321.7575 0 85600 -1321.7575 -1321.7575 0.19650997 0.0041654452 0.22152821 0.36383625 -1321.7575 0 85700 -1321.7575 -1321.7575 -0.00078976967 -0.00085344873 0.0005860508 -0.0021019111 -1321.7575 0 85800 -1321.7575 -1321.7575 1.1725563e-06 -5.7681052e-05 4.5015274e-05 1.6183448e-05 -1321.7575 0 85840 -1321.7575 -1321.7575 1.7397929e-06 2.9463012e-06 9.2878072e-07 1.3442968e-06 -1321.7575 0 Loop time of 0.963045 on 1 procs for 537 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.75743993 -1321.75751709 -1321.75751709 Force two-norm initial, final = 0.417394 3.49273e-09 Force max component initial, final = 0.363314 2.98368e-09 Final line search alpha, max atom move = 1 2.98368e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74268 | 0.74268 | 0.74268 | 0.0 | 77.12 Neigh | 0.10114 | 0.10114 | 0.10114 | 0.0 | 10.50 Comm | 0.039745 | 0.039745 | 0.039745 | 0.0 | 4.13 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.06 Other | | 0.07878 | | | 8.18 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: 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 = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85840 -1321.7872 -1321.7872 -150.74899 105.08111 -158.21695 -399.11113 -1321.7872 0 85900 -1321.7873 -1321.7873 4.2580483 -5.0847403 10.343069 7.515816 -1321.7873 0 86000 -1321.7873 -1321.7873 0.93057325 0.33588999 3.1614892 -0.70565943 -1321.7873 0 86100 -1321.7873 -1321.7873 -0.18060511 0.87390523 -0.19850473 -1.2172158 -1321.7873 0 86200 -1321.7873 -1321.7873 -0.24712951 -0.60082078 -0.18399531 0.043427561 -1321.7873 0 86300 -1321.7873 -1321.7873 -0.11581951 -0.20607537 0.03074662 -0.17212977 -1321.7873 0 86387 -1321.7873 -1321.7873 -0.08630684 -0.1174581 -0.072397518 -0.069064905 -1321.7873 0 Loop time of 1.01199 on 1 procs for 547 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.78716423 -1321.78725985 -1321.78725985 Force two-norm initial, final = 0.464729 0.000174704 Force max component initial, final = 0.404177 0.000118946 Final line search alpha, max atom move = 1 0.000118946 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80373 | 0.80373 | 0.80373 | 0.0 | 79.42 Neigh | 0.088101 | 0.088101 | 0.088101 | 0.0 | 8.71 Comm | 0.0338 | 0.0338 | 0.0338 | 0.0 | 3.34 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.06 Other | | 0.08567 | | | 8.47 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: 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 = 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 : 86387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86387 -1321.8199 -1321.8199 -187.03602 70.557138 -179.60916 -452.05605 -1321.8199 0 86400 -1321.82 -1321.82 -17.012091 -11.746317 -20.776654 -18.513301 -1321.82 0 86500 -1321.82 -1321.82 2.350432 -0.83235795 5.3539482 2.5297057 -1321.82 0 86600 -1321.82 -1321.82 -0.050455952 -0.051245872 0.03414671 -0.1342687 -1321.82 0 86620 -1321.82 -1321.82 -0.033641976 0.029968045 -0.029758764 -0.10113521 -1321.82 0 Loop time of 0.44033 on 1 procs for 233 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.81988131 -1321.82000053 -1321.82000053 Force two-norm initial, final = 0.51668 0.000113581 Force max component initial, final = 0.457787 0.000102417 Final line search alpha, max atom move = 1 0.000102417 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3094 | 0.3094 | 0.3094 | 0.0 | 70.27 Neigh | 0.075173 | 0.075173 | 0.075173 | 0.0 | 17.07 Comm | 0.017164 | 0.017164 | 0.017164 | 0.0 | 3.90 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.05 Other | | 0.03828 | | | 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: 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 = 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 : 86620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86620 -1321.8557 -1321.8557 -202.08745 103.57623 -202.21595 -507.62263 -1321.8557 0 86700 -1321.8558 -1321.8558 -18.502504 42.620346 -76.013101 -22.114757 -1321.8558 0 86800 -1321.8558 -1321.8558 -0.89028845 -1.3676942 -0.77864417 -0.524527 -1321.8558 0 86900 -1321.8558 -1321.8558 -0.0049747984 -0.032004062 0.028233098 -0.011153431 -1321.8558 0 86961 -1321.8558 -1321.8558 0.010632184 0.019526131 -0.00035424607 0.012724668 -1321.8558 0 Loop time of 0.598789 on 1 procs for 341 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.85569084 -1321.85583442 -1321.85583442 Force two-norm initial, final = 0.583206 2.99073e-05 Force max component initial, final = 0.514048 1.97728e-05 Final line search alpha, max atom move = 1 1.97728e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4412 | 0.4412 | 0.4412 | 0.0 | 73.68 Neigh | 0.081455 | 0.081455 | 0.081455 | 0.0 | 13.60 Comm | 0.022544 | 0.022544 | 0.022544 | 0.0 | 3.76 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.06 Other | | 0.05317 | | | 8.88 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: 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 = 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 : 86961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86961 -1321.8945 -1321.8945 -174.53679 197.15631 -207.01535 -513.75133 -1321.8945 0 87000 -1321.8947 -1321.8947 2.7657473 13.239548 0.59562486 -5.5379312 -1321.8947 0 87100 -1321.8947 -1321.8947 4.5013352 11.199127 -6.2953726 8.6002513 -1321.8947 0 87200 -1321.8947 -1321.8947 -0.254494 -0.19017968 -0.35511852 -0.2181838 -1321.8947 0 87300 -1321.8947 -1321.8947 -0.056073157 -0.099149325 -0.030375005 -0.03869514 -1321.8947 0 87400 -1321.8947 -1321.8947 -4.06559e-05 0.00023307455 -0.00034626709 -8.7751559e-06 -1321.8947 0 87430 -1321.8947 -1321.8947 -3.3767618e-06 -6.0544822e-06 -2.8823644e-06 -1.1934388e-06 -1321.8947 0 Loop time of 0.804812 on 1 procs for 469 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.89451113 -1321.89467059 -1321.89467059 Force two-norm initial, final = 0.616768 3.17772e-08 Force max component initial, final = 0.520243 6.60796e-09 Final line search alpha, max atom move = 1 6.60796e-09 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64439 | 0.64439 | 0.64439 | 0.0 | 80.07 Neigh | 0.063392 | 0.063392 | 0.063392 | 0.0 | 7.88 Comm | 0.02707 | 0.02707 | 0.02707 | 0.0 | 3.36 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.06 Other | | 0.06933 | | | 8.61 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: 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 = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87430 -1321.9362 -1321.9362 -209.98203 149.69469 -224.78981 -554.85096 -1321.9362 0 87500 -1321.9364 -1321.9364 -6.7593921 -22.91787 3.577119 -0.93742555 -1321.9364 0 87600 -1321.9364 -1321.9364 -0.29321281 -0.71120912 -0.08860983 -0.079819484 -1321.9364 0 87700 -1321.9364 -1321.9364 -0.053624263 -0.065200925 -0.029776571 -0.065895292 -1321.9364 0 87800 -1321.9364 -1321.9364 -4.6923787e-06 -0.00024045892 0.00027151531 -4.5133535e-05 -1321.9364 0 87889 -1321.9364 -1321.9364 4.7777419e-08 2.0030085e-08 4.2693677e-09 1.1903281e-07 -1321.9364 0 Loop time of 1.06478 on 1 procs for 459 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.93619001 -1321.93637565 -1321.93637565 Force two-norm initial, final = 0.648667 1.41857e-10 Force max component initial, final = 0.561852 1.20535e-10 Final line search alpha, max atom move = 1 1.20535e-10 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85434 | 0.85434 | 0.85434 | 0.0 | 80.24 Neigh | 0.096978 | 0.096978 | 0.096978 | 0.0 | 9.11 Comm | 0.040916 | 0.040916 | 0.040916 | 0.0 | 3.84 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.05 Other | | 0.07197 | | | 6.76 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: 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 = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87889 -1321.9807 -1321.9807 -223.94512 161.2839 -241.39108 -591.72818 -1321.9807 0 87900 -1321.9808 -1321.9808 -36.720337 184.6788 -41.130877 -253.70894 -1321.9808 0 88000 -1321.9809 -1321.9809 17.733911 13.173653 18.338054 21.690026 -1321.9809 0 88100 -1321.9809 -1321.9809 0.14467278 0.41590523 -0.16538283 0.18349594 -1321.9809 0 88200 -1321.9809 -1321.9809 0.24767661 0.1037387 0.40469035 0.23460077 -1321.9809 0 88287 -1321.9809 -1321.9809 0.00066759618 -0.0050853358 -0.00212694 0.0092150643 -1321.9809 0 Loop time of 0.774933 on 1 procs for 398 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 = -1321.98067475 -1321.98088999 -1321.98088999 Force two-norm initial, final = 0.692783 1.87537e-05 Force max component initial, final = 0.599182 9.33116e-06 Final line search alpha, max atom move = 1 9.33116e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58514 | 0.58514 | 0.58514 | 0.0 | 75.51 Neigh | 0.084802 | 0.084802 | 0.084802 | 0.0 | 10.94 Comm | 0.029466 | 0.029466 | 0.029466 | 0.0 | 3.80 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.06 Other | | 0.07491 | | | 9.67 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: 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 = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88287 -1322.0281 -1322.0281 -259.00392 143.04987 -262.84416 -657.21746 -1322.0281 0 88300 -1322.0283 -1322.0283 -23.001256 -33.412009 -31.165663 -4.4260968 -1322.0283 0 88400 -1322.0283 -1322.0283 -1.4827136 6.9882433 -11.307545 -0.12883873 -1322.0283 0 88500 -1322.0283 -1322.0283 -0.096283321 0.59566306 -0.91426098 0.029747954 -1322.0283 0 88600 -1322.0283 -1322.0283 0.0011660111 0.0020068809 0.0032350909 -0.0017439387 -1322.0283 0 88700 -1322.0283 -1322.0283 -1.0094823e-07 -1.4054583e-06 2.5301165e-07 8.4960194e-07 -1322.0283 0 88763 -1322.0283 -1322.0283 3.7002104e-08 -6.9331454e-10 2.5370344e-08 8.6329281e-08 -1322.0283 0 Loop time of 1.03913 on 1 procs for 476 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.02805006 -1322.02829625 -1322.02829625 Force two-norm initial, final = 0.757361 1.13079e-10 Force max component initial, final = 0.665479 8.74148e-11 Final line search alpha, max atom move = 1 8.74148e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75187 | 0.75187 | 0.75187 | 0.0 | 72.36 Neigh | 0.14462 | 0.14462 | 0.14462 | 0.0 | 13.92 Comm | 0.037518 | 0.037518 | 0.037518 | 0.0 | 3.61 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.06 Other | | 0.1044 | | | 10.05 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: 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 = 94 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 : 88763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88763 -1322.0781 -1322.0781 -240.60471 209.70008 -274.74589 -656.76832 -1322.0781 0 88800 -1322.0784 -1322.0784 -6.5375095 -41.155215 33.206981 -11.664295 -1322.0784 0 88900 -1322.0784 -1322.0784 4.0392441 2.1804945 6.2525411 3.6846968 -1322.0784 0 89000 -1322.0784 -1322.0784 0.059007233 0.062120578 0.063268847 0.051632273 -1322.0784 0 89011 -1322.0784 -1322.0784 0.0045364027 0.025962613 -0.01120518 -0.0011482246 -1322.0784 0 Loop time of 0.517037 on 1 procs for 248 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 = -1322.0781419 -1322.07840573 -1322.07840573 Force two-norm initial, final = 0.779696 2.90266e-05 Force max component initial, final = 0.665007 2.62873e-05 Final line search alpha, max atom move = 1 2.62873e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3594 | 0.3594 | 0.3594 | 0.0 | 69.51 Neigh | 0.094174 | 0.094174 | 0.094174 | 0.0 | 18.21 Comm | 0.019762 | 0.019762 | 0.019762 | 0.0 | 3.82 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.07 Other | | 0.04329 | | | 8.37 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: 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 = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89011 -1322.1308 -1322.1308 -263.99327 196.33496 -291.30678 -697.008 -1322.1308 0 89100 -1322.1311 -1322.1311 0.82135377 1.2444101 -7.1693303 8.3889815 -1322.1311 0 89200 -1322.1311 -1322.1311 0.12942654 0.1623781 0.17766176 0.048239749 -1322.1311 0 89300 -1322.1311 -1322.1311 -0.0014118335 -0.00095885341 -0.0016106191 -0.0016660279 -1322.1311 0 89400 -1322.1311 -1322.1311 -1.2404089e-05 -7.4532091e-06 -1.8162559e-05 -1.15965e-05 -1322.1311 0 89500 -1322.1311 -1322.1311 7.4567918e-08 -2.2142246e-08 1.1166749e-07 1.3417851e-07 -1322.1311 0 89514 -1322.1311 -1322.1311 -9.3029392e-08 -6.1910297e-07 -1.5451538e-07 4.9453018e-07 -1322.1311 0 Loop time of 1.09905 on 1 procs for 503 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 = -1322.13083864 -1322.1311332 -1322.1311332 Force two-norm initial, final = 0.820133 8.8556e-10 Force max component initial, final = 0.705734 6.2683e-10 Final line search alpha, max atom move = 1 6.2683e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83096 | 0.83096 | 0.83096 | 0.0 | 75.61 Neigh | 0.1339 | 0.1339 | 0.1339 | 0.0 | 12.18 Comm | 0.037913 | 0.037913 | 0.037913 | 0.0 | 3.45 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.05 Other | | 0.09557 | | | 8.70 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: 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 = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89514 -1322.1861 -1322.1861 -255.25713 242.74938 -307.83012 -700.69064 -1322.1861 0 89600 -1322.1864 -1322.1864 -37.403623 -51.5686 -21.790136 -38.852132 -1322.1864 0 89700 -1322.1864 -1322.1864 1.1148688 2.3266169 -1.9259244 2.9439139 -1322.1864 0 89800 -1322.1864 -1322.1864 0.50804696 0.23735591 0.68999964 0.59678533 -1322.1864 0 89877 -1322.1864 -1322.1864 -0.052005297 -0.10192044 0.0060413326 -0.060136785 -1322.1864 0 Loop time of 0.684808 on 1 procs for 363 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.18609461 -1322.18640953 -1322.18640953 Force two-norm initial, final = 0.844527 0.000120361 Force max component initial, final = 0.709443 0.000103189 Final line search alpha, max atom move = 1 0.000103189 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50249 | 0.50249 | 0.50249 | 0.0 | 73.38 Neigh | 0.088463 | 0.088463 | 0.088463 | 0.0 | 12.92 Comm | 0.023405 | 0.023405 | 0.023405 | 0.0 | 3.42 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.06 Other | | 0.07 | | | 10.22 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: 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 = 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 : 89877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89877 -1322.2438 -1322.2438 -288.2718 220.19997 -324.25919 -760.75617 -1322.2438 0 89900 -1322.2441 -1322.2441 11.35595 12.241186 32.542811 -10.716146 -1322.2441 0 90000 -1322.2441 -1322.2441 -6.6295444 -21.987968 9.3457413 -7.2464066 -1322.2441 0 90100 -1322.2441 -1322.2441 0.0002434119 0.19000659 -0.022467156 -0.1668092 -1322.2441 0 90189 -1322.2441 -1322.2441 0.0005955168 0.00069351201 0.00034071368 0.00075232472 -1322.2441 0 Loop time of 0.554572 on 1 procs for 312 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 = -1322.24378088 -1322.24413296 -1322.24413296 Force two-norm initial, final = 0.898968 1.58184e-06 Force max component initial, final = 0.770239 7.61706e-07 Final line search alpha, max atom move = 1 7.61706e-07 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39994 | 0.39994 | 0.39994 | 0.0 | 72.12 Neigh | 0.085424 | 0.085424 | 0.085424 | 0.0 | 15.40 Comm | 0.02147 | 0.02147 | 0.02147 | 0.0 | 3.87 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.06 Other | | 0.04735 | | | 8.54 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: 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 = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90189 -1322.3038 -1322.3038 -299.44043 232.60223 -340.69664 -790.22687 -1322.3038 0 90200 -1322.3041 -1322.3041 -18.760598 327.13798 -86.151828 -297.26794 -1322.3041 0 90300 -1322.3042 -1322.3042 9.7860057 22.775495 40.577343 -33.994821 -1322.3042 0 90400 -1322.3042 -1322.3042 -0.63678744 -0.84525675 -0.9696401 -0.095465455 -1322.3042 0 90500 -1322.3042 -1322.3042 -0.57677538 -0.059367146 -0.21472403 -1.456235 -1322.3042 0 90600 -1322.3042 -1322.3042 -0.023939971 0.045011122 -0.063368098 -0.053462936 -1322.3042 0 90700 -1322.3042 -1322.3042 -2.9241479e-05 -2.2670403e-05 -0.00025150822 0.00018645418 -1322.3042 0 90800 -1322.3042 -1322.3042 -1.5174359e-06 -4.9472402e-06 2.2557436e-06 -1.8608112e-06 -1322.3042 0 90900 -1322.3042 -1322.3042 5.8019509e-07 2.0945664e-06 -1.9632463e-06 1.6092652e-06 -1322.3042 0 90937 -1322.3042 -1322.3042 2.2951293e-09 1.0628694e-08 1.5581429e-08 -1.9324735e-08 -1322.3042 0 Loop time of 1.15361 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 = -1322.30378612 -1322.30416689 -1322.30416689 Force two-norm initial, final = 0.936256 3.32906e-11 Force max component initial, final = 0.800053 1.95651e-11 Final line search alpha, max atom move = 1 1.95651e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93529 | 0.93529 | 0.93529 | 0.0 | 81.07 Neigh | 0.067233 | 0.067233 | 0.067233 | 0.0 | 5.83 Comm | 0.041435 | 0.041435 | 0.041435 | 0.0 | 3.59 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.07 Other | | 0.1087 | | | 9.42 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: 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 = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90937 -1322.366 -1322.366 -310.03365 245.04128 -357.05537 -818.08685 -1322.366 0 91000 -1322.3664 -1322.3664 -27.858127 -35.643641 -48.022655 0.091914202 -1322.3664 0 91100 -1322.3664 -1322.3664 0.019791637 -0.21906691 0.55044534 -0.27200352 -1322.3664 0 91200 -1322.3664 -1322.3664 -0.017540793 -0.34719062 0.27250812 0.022060128 -1322.3664 0 91300 -1322.3664 -1322.3664 0.0013020076 -0.0066750696 -0.016800863 0.027381956 -1322.3664 0 91352 -1322.3664 -1322.3664 0.0003120107 0.00057585913 0.00014692355 0.00021324943 -1322.3664 0 Loop time of 0.692094 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.36598461 -1322.3663936 -1322.3663936 Force two-norm initial, final = 0.972021 6.45044e-07 Force max component initial, final = 0.828234 5.82975e-07 Final line search alpha, max atom move = 1 5.82975e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52042 | 0.52042 | 0.52042 | 0.0 | 75.19 Neigh | 0.083956 | 0.083956 | 0.083956 | 0.0 | 12.13 Comm | 0.026083 | 0.026083 | 0.026083 | 0.0 | 3.77 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.06 Other | | 0.06107 | | | 8.82 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: 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 = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91352 -1322.4302 -1322.4302 -319.9379 257.6267 -373.32128 -844.11911 -1322.4302 0 91400 -1322.4307 -1322.4307 -15.831698 -69.248499 112.16513 -90.411724 -1322.4307 0 91500 -1322.4307 -1322.4307 -0.88671735 1.5807897 -2.1049051 -2.1360367 -1322.4307 0 91600 -1322.4307 -1322.4307 0.02963847 -0.13199833 0.25017026 -0.029256527 -1322.4307 0 91700 -1322.4307 -1322.4307 0.15129699 0.039045132 0.23541338 0.17943247 -1322.4307 0 91800 -1322.4307 -1322.4307 0.00045509251 0.00047621032 0.00028152187 0.00060754532 -1322.4307 0 91900 -1322.4307 -1322.4307 2.8255375e-07 -6.600338e-07 6.9866156e-07 8.0903349e-07 -1322.4307 0 91951 -1322.4307 -1322.4307 -3.5250409e-07 -8.6802098e-07 -1.0201213e-06 8.3062998e-07 -1322.4307 0 Loop time of 1.00447 on 1 procs for 599 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 = -1322.43024648 -1322.4306829 -1322.4306829 Force two-norm initial, final = 1.0061 1.64036e-09 Force max component initial, final = 0.854562 1.03272e-09 Final line search alpha, max atom move = 1 1.03272e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78681 | 0.78681 | 0.78681 | 0.0 | 78.33 Neigh | 0.08626 | 0.08626 | 0.08626 | 0.0 | 8.59 Comm | 0.036714 | 0.036714 | 0.036714 | 0.0 | 3.66 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.06 Other | | 0.0939 | | | 9.35 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: 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 = 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 : 91951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91951 -1322.4964 -1322.4964 -329.09092 270.36032 -389.47343 -868.15965 -1322.4964 0 92000 -1322.4969 -1322.4969 -24.392363 -17.250903 -43.936219 -11.989966 -1322.4969 0 92100 -1322.4969 -1322.4969 -0.11235766 -0.66207866 1.4742694 -1.1492637 -1322.4969 0 92200 -1322.4969 -1322.4969 -1.316198 0.13040482 -0.4925257 -3.5864731 -1322.4969 0 92300 -1322.4969 -1322.4969 -0.33550325 -1.511776 -0.26094586 0.76621212 -1322.4969 0 92400 -1322.4969 -1322.4969 -0.0004374381 -0.0015385609 -0.0007541533 0.00098039988 -1322.4969 0 92500 -1322.4969 -1322.4969 -1.6672041e-06 -4.5044952e-07 3.3461165e-06 -7.8972794e-06 -1322.4969 0 92600 -1322.4969 -1322.4969 9.743825e-09 3.6331572e-08 2.601229e-08 -3.3112387e-08 -1322.4969 0 92605 -1322.4969 -1322.4969 -1.2918525e-08 -2.9139337e-09 -1.9295339e-08 -1.6546301e-08 -1322.4969 0 Loop time of 1.1201 on 1 procs for 654 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 = -1322.49642845 -1322.49689118 -1322.49689118 Force two-norm initial, final = 1.03833 2.93093e-11 Force max component initial, final = 0.878872 1.9533e-11 Final line search alpha, max atom move = 1 1.9533e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86419 | 0.86419 | 0.86419 | 0.0 | 77.15 Neigh | 0.10337 | 0.10337 | 0.10337 | 0.0 | 9.23 Comm | 0.046335 | 0.046335 | 0.046335 | 0.0 | 4.14 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.06 Other | | 0.1053 | | | 9.40 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: 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 = 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 : 92605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92605 -1322.5644 -1322.5644 -358.5771 275.29558 -448.08144 -902.94543 -1322.5644 0 92700 -1322.5649 -1322.5649 -33.245915 -46.727514 4.5004801 -57.51071 -1322.5649 0 92800 -1322.5649 -1322.5649 0.49691709 0.88376717 0.31052595 0.29645816 -1322.5649 0 92900 -1322.5649 -1322.5649 0.0088408856 0.0082638755 0.0028416926 0.015417089 -1322.5649 0 93000 -1322.5649 -1322.5649 -3.2153475e-06 -1.8397221e-05 1.2979986e-05 -4.2288074e-06 -1322.5649 0 93100 -1322.5649 -1322.5649 -5.4140447e-09 5.8484402e-08 -4.2568076e-08 -3.215846e-08 -1322.5649 0 93124 -1322.5649 -1322.5649 -1.5338567e-08 -5.0797755e-08 -7.7299048e-09 1.251196e-08 -1322.5649 0 Loop time of 0.883336 on 1 procs for 519 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.5643742 -1322.56486941 -1322.56486941 Force two-norm initial, final = 1.09493 7.10652e-11 Force max component initial, final = 0.914056 5.14201e-11 Final line search alpha, max atom move = 1 5.14201e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66229 | 0.66229 | 0.66229 | 0.0 | 74.98 Neigh | 0.10877 | 0.10877 | 0.10877 | 0.0 | 12.31 Comm | 0.033407 | 0.033407 | 0.033407 | 0.0 | 3.78 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.06 Other | | 0.07821 | | | 8.85 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: 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 = 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 : 93124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93124 -1322.634 -1322.634 -344.96992 296.35545 -421.56992 -909.69531 -1322.634 0 93200 -1322.6345 -1322.6345 -15.560381 -10.60209 -15.317518 -20.761533 -1322.6345 0 93300 -1322.6345 -1322.6345 -0.47133813 -1.7352082 1.5439931 -1.2227993 -1322.6345 0 93400 -1322.6345 -1322.6345 -0.01695903 0.00031149787 -0.049556365 -0.0016322222 -1322.6345 0 93500 -1322.6345 -1322.6345 5.4698346e-07 9.6740289e-05 7.6225905e-05 -0.00017132524 -1322.6345 0 93566 -1322.6345 -1322.6345 1.998298e-08 -5.1099372e-08 1.1074271e-07 3.0560002e-10 -1322.6345 0 Loop time of 0.769994 on 1 procs for 442 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.63395859 -1322.63446918 -1322.63446918 Force two-norm initial, final = 1.09689 1.69091e-10 Force max component initial, final = 0.920856 1.12099e-10 Final line search alpha, max atom move = 1 1.12099e-10 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5946 | 0.5946 | 0.5946 | 0.0 | 77.22 Neigh | 0.080604 | 0.080604 | 0.080604 | 0.0 | 10.47 Comm | 0.027591 | 0.027591 | 0.027591 | 0.0 | 3.58 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.06 Other | | 0.06663 | | | 8.65 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: 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 = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93566 -1322.7049 -1322.7049 -351.43876 309.55465 -437.22024 -926.65071 -1322.7049 0 93600 -1322.7054 -1322.7054 95.632309 233.57301 -59.682781 113.0067 -1322.7054 0 93700 -1322.7055 -1322.7055 0.61792648 1.9534086 -10.916148 10.816519 -1322.7055 0 93800 -1322.7055 -1322.7055 -0.081437858 -0.17956174 -0.060495396 -0.0042564403 -1322.7055 0 93900 -1322.7055 -1322.7055 -0.0038216258 -0.0051140685 -0.0033416971 -0.0030091118 -1322.7055 0 94000 -1322.7055 -1322.7055 7.965842e-07 9.6231714e-07 3.4670663e-07 1.0807288e-06 -1322.7055 0 94097 -1322.7055 -1322.7055 5.7098399e-08 5.3666097e-08 7.9051535e-08 3.8577567e-08 -1322.7055 0 Loop time of 1.45086 on 1 procs for 531 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.70493447 -1322.70546572 -1322.70546572 Force two-norm initial, final = 1.12262 1.09474e-10 Force max component initial, final = 0.937987 8.00168e-11 Final line search alpha, max atom move = 1 8.00168e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1377 | 1.1377 | 1.1377 | 0.0 | 78.42 Neigh | 0.11512 | 0.11512 | 0.11512 | 0.0 | 7.93 Comm | 0.044895 | 0.044895 | 0.044895 | 0.0 | 3.09 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.04 Other | | 0.1525 | | | 10.51 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: 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 = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94097 -1322.7771 -1322.7771 -356.85334 322.90881 -452.63687 -940.83196 -1322.7771 0 94100 -1322.7772 -1322.7772 129.55503 -548.07889 516.81679 419.92718 -1322.7772 0 94200 -1322.7776 -1322.7776 12.588568 22.400641 1.0920524 14.273012 -1322.7776 0 94300 -1322.7777 -1322.7777 -0.19925275 -0.13218985 -0.50445873 0.038890322 -1322.7777 0 94393 -1322.7777 -1322.7777 -7.8622911e-05 -0.00024314318 1.4021273e-05 -6.7468272e-06 -1322.7777 0 Loop time of 0.879752 on 1 procs for 296 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.77710136 -1322.77765056 -1322.77765056 Force two-norm initial, final = 1.14582 4.09601e-07 Force max component initial, final = 0.952308 2.46095e-07 Final line search alpha, max atom move = 1 2.46095e-07 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6377 | 0.6377 | 0.6377 | 0.0 | 72.49 Neigh | 0.10703 | 0.10703 | 0.10703 | 0.0 | 12.17 Comm | 0.038647 | 0.038647 | 0.038647 | 0.0 | 4.39 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.04 Other | | 0.09596 | | | 10.91 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: 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 = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94393 -1322.8502 -1322.8502 -361.12601 336.41497 -467.78051 -952.01247 -1322.8502 0 94400 -1322.8506 -1322.8506 -30.071247 -111.41414 -49.182192 70.38259 -1322.8506 0 94500 -1322.8508 -1322.8508 5.2108361 3.7009477 6.2613827 5.6701779 -1322.8508 0 94600 -1322.8508 -1322.8508 -1.1723145 -4.6247031 0.23935637 0.86840318 -1322.8508 0 94700 -1322.8508 -1322.8508 -0.21045778 -0.055584462 -0.30455789 -0.27123098 -1322.8508 0 94800 -1322.8508 -1322.8508 -0.00028037783 -4.1528146e-05 -0.0020802353 0.00128063 -1322.8508 0 94900 -1322.8508 -1322.8508 5.6850974e-07 9.3233266e-07 8.0831405e-07 -3.5117494e-08 -1322.8508 0 94901 -1322.8508 -1322.8508 -1.3119116e-07 -2.1826675e-08 5.7161452e-09 -3.7746295e-07 -1322.8508 0 Loop time of 1.0716 on 1 procs for 508 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.8502322 -1322.85079622 -1322.85079622 Force two-norm initial, final = 1.1663 3.92742e-10 Force max component initial, final = 0.963591 3.82057e-10 Final line search alpha, max atom move = 1 3.82057e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83048 | 0.83048 | 0.83048 | 0.0 | 77.50 Neigh | 0.10459 | 0.10459 | 0.10459 | 0.0 | 9.76 Comm | 0.035899 | 0.035899 | 0.035899 | 0.0 | 3.35 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.06 Other | | 0.09986 | | | 9.32 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: 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 = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94901 -1322.9241 -1322.9241 -364.16407 350.0689 -482.60772 -959.95337 -1322.9241 0 95000 -1322.9247 -1322.9247 -15.173255 -18.732833 -7.9722249 -18.814708 -1322.9247 0 95100 -1322.9247 -1322.9247 1.0591412 1.162355 1.2478302 0.76723842 -1322.9247 0 95200 -1322.9247 -1322.9247 0.00086489233 -0.0017611094 -0.0003615102 0.0047172966 -1322.9247 0 95300 -1322.9247 -1322.9247 2.921452e-05 9.4440666e-05 -3.5204003e-05 2.8406896e-05 -1322.9247 0 95380 -1322.9247 -1322.9247 3.0999913e-08 1.5309992e-07 -1.7903223e-07 1.1893204e-07 -1322.9247 0 Loop time of 1.75987 on 1 procs for 479 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1322.92407978 -1322.92465506 -1322.92465506 Force two-norm initial, final = 1.18385 3.54551e-10 Force max component initial, final = 0.971593 1.81199e-10 Final line search alpha, max atom move = 1 1.81199e-10 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3412 | 1.3412 | 1.3412 | 0.0 | 76.21 Neigh | 0.19748 | 0.19748 | 0.19748 | 0.0 | 11.22 Comm | 0.042036 | 0.042036 | 0.042036 | 0.0 | 2.39 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.03 Other | | 0.1784 | | | 10.14 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: 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 = 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 : 95380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95380 -1322.9984 -1322.9984 -387.0725 352.45193 -498.25712 -1015.4123 -1322.9984 0 95400 -1322.9989 -1322.9989 -60.956119 73.828832 -233.78818 -22.909008 -1322.9989 0 95500 -1322.999 -1322.999 -26.42928 -76.77594 66.799677 -69.311578 -1322.999 0 95600 -1322.999 -1322.999 -0.045925093 0.022962148 -0.090982781 -0.069754645 -1322.999 0 95700 -1322.999 -1322.999 0.0166045 0.081142245 -0.039635448 0.0083067046 -1322.999 0 95800 -1322.999 -1322.999 -0.051794632 -0.047787384 -0.047355616 -0.060240895 -1322.999 0 95900 -1322.999 -1322.999 -3.0572947e-06 -6.3721313e-06 7.3197056e-07 -3.5317232e-06 -1322.999 0 96000 -1322.999 -1322.999 4.8893682e-08 -9.5757974e-08 1.7876572e-07 6.3673306e-08 -1322.999 0 96009 -1322.999 -1322.999 4.6470256e-08 2.4496794e-07 -3.5363895e-07 2.4808177e-07 -1322.999 0 Loop time of 1.64637 on 1 procs for 629 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 = -1322.99839912 -1322.99899765 -1322.99899765 Force two-norm initial, final = 1.23832 5.15625e-10 Force max component initial, final = 1.02769 3.57906e-10 Final line search alpha, max atom move = 1 3.57906e-10 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2288 | 1.2288 | 1.2288 | 0.0 | 74.64 Neigh | 0.18609 | 0.18609 | 0.18609 | 0.0 | 11.30 Comm | 0.072948 | 0.072948 | 0.072948 | 0.0 | 4.43 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.05 Other | | 0.1575 | | | 9.56 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: 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 = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96009 -1323.0729 -1323.0729 -366.30108 377.89236 -511.238 -965.55759 -1323.0729 0 96100 -1323.0735 -1323.0735 -1.8061421 -5.4926724 3.8123705 -3.7381245 -1323.0735 0 96200 -1323.0735 -1323.0735 -0.29840786 -1.4503781 0.17660683 0.37854773 -1323.0735 0 96300 -1323.0735 -1323.0735 -0.20630095 -0.16884693 -0.21948444 -0.23057147 -1323.0735 0 96400 -1323.0735 -1323.0735 -9.3218125e-06 -0.00019252512 0.00012818371 3.6375976e-05 -1323.0735 0 96500 -1323.0735 -1323.0735 4.0544331e-08 1.9344289e-07 -5.336116e-09 -6.6473778e-08 -1323.0735 0 96515 -1323.0735 -1323.0735 3.0299988e-08 1.0431792e-08 2.6315631e-08 5.4152543e-08 -1323.0735 0 Loop time of 1.06161 on 1 procs for 506 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 = -1323.07292713 -1323.07351284 -1323.07351284 Force two-norm initial, final = 1.20985 1.09985e-10 Force max component initial, final = 0.977192 5.48056e-11 Final line search alpha, max atom move = 1 5.48056e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80713 | 0.80713 | 0.80713 | 0.0 | 76.03 Neigh | 0.10855 | 0.10855 | 0.10855 | 0.0 | 10.22 Comm | 0.043604 | 0.043604 | 0.043604 | 0.0 | 4.11 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.06 Other | | 0.1015 | | | 9.56 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: 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 = 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 : 96515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96515 -1323.1473 -1323.1473 -365.03839 391.93366 -524.81433 -962.23449 -1323.1473 0 96600 -1323.1479 -1323.1479 13.663955 -10.947836 45.989387 5.9503142 -1323.1479 0 96700 -1323.1479 -1323.1479 -1.0204631 -1.1592821 -3.1441462 1.2420391 -1323.1479 0 96800 -1323.1479 -1323.1479 -0.08858761 -0.2900719 0.037520567 -0.013211497 -1323.1479 0 96900 -1323.1479 -1323.1479 -1.4941853e-05 -0.00028440027 0.00025729985 -1.7725138e-05 -1323.1479 0 96980 -1323.1479 -1323.1479 1.0108399e-07 -3.0662681e-07 6.5715226e-07 -4.7273482e-08 -1323.1479 0 Loop time of 1.0371 on 1 procs for 465 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.14728348 -1323.14786738 -1323.14786738 Force two-norm initial, final = 1.21743 1.8477e-09 Force max component initial, final = 0.973794 6.65036e-10 Final line search alpha, max atom move = 1 6.65036e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78775 | 0.78775 | 0.78775 | 0.0 | 75.96 Neigh | 0.11303 | 0.11303 | 0.11303 | 0.0 | 10.90 Comm | 0.035352 | 0.035352 | 0.035352 | 0.0 | 3.41 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.05 Other | | 0.1003 | | | 9.67 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: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96980 -1323.2212 -1323.2212 -351.62165 403.98014 -567.53621 -891.30888 -1323.2212 0 97000 -1323.2217 -1323.2217 -102.37547 -1.5413445 -134.18341 -171.40166 -1323.2217 0 97100 -1323.2218 -1323.2218 -2.9828572 -8.6647174 -0.38832832 0.10447419 -1323.2218 0 97200 -1323.2218 -1323.2218 0.062786718 0.31524616 -0.55906215 0.43217614 -1323.2218 0 97300 -1323.2218 -1323.2218 -0.0064102295 0.045270207 0.13646287 -0.20096377 -1323.2218 0 97400 -1323.2218 -1323.2218 0.00085813128 -7.4312241e-06 -0.010894072 0.013475897 -1323.2218 0 97500 -1323.2218 -1323.2218 -2.7432818e-06 -8.5774773e-06 -5.9669832e-06 6.3146151e-06 -1323.2218 0 97600 -1323.2218 -1323.2218 9.4628587e-08 -2.2951695e-08 1.9195222e-07 1.1488523e-07 -1323.2218 0 97613 -1323.2218 -1323.2218 8.4060532e-08 1.2580001e-07 -9.6290898e-08 2.2267248e-07 -1323.2218 0 Loop time of 1.29708 on 1 procs for 633 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 = -1323.22118177 -1323.22175964 -1323.22175964 Force two-norm initial, final = 1.1848 2.78328e-10 Force max component initial, final = 0.901984 2.25341e-10 Final line search alpha, max atom move = 1 2.25341e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9753 | 0.9753 | 0.9753 | 0.0 | 75.19 Neigh | 0.13657 | 0.13657 | 0.13657 | 0.0 | 10.53 Comm | 0.045178 | 0.045178 | 0.045178 | 0.0 | 3.48 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.06 Other | | 0.1391 | | | 10.72 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: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 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 : 97613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97613 -1323.2943 -1323.2943 -325.98307 439.40103 -550.57211 -866.77814 -1323.2943 0 97700 -1323.2948 -1323.2948 -6.243015 17.367964 -22.079072 -14.017936 -1323.2948 0 97800 -1323.2949 -1323.2949 11.526647 16.330041 20.049588 -1.7996879 -1323.2949 0 97900 -1323.2949 -1323.2949 0.096180327 0.058549445 0.089651091 0.14034045 -1323.2949 0 98000 -1323.2949 -1323.2949 0.0062568846 -0.017335877 0.027737946 0.0083685849 -1323.2949 0 98100 -1323.2949 -1323.2949 4.9747059e-05 -7.4157427e-05 -1.2947308e-05 0.00023634591 -1323.2949 0 98171 -1323.2949 -1323.2949 -2.2877703e-05 -5.7397482e-05 1.1634431e-05 -2.2870058e-05 -1323.2949 0 Loop time of 1.11879 on 1 procs for 558 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 = -1323.29430773 -1323.29485071 -1323.29485071 Force two-norm initial, final = 1.16958 6.38828e-08 Force max component initial, final = 0.877126 5.8079e-08 Final line search alpha, max atom move = 1 5.8079e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85811 | 0.85811 | 0.85811 | 0.0 | 76.70 Neigh | 0.10726 | 0.10726 | 0.10726 | 0.0 | 9.59 Comm | 0.040924 | 0.040924 | 0.040924 | 0.0 | 3.66 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.06 Other | | 0.1117 | | | 9.98 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: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98171 -1323.3662 -1323.3662 -351.12309 434.43413 -562.15399 -925.64939 -1323.3662 0 98200 -1323.3667 -1323.3667 -83.95261 108.09393 -153.64159 -206.31017 -1323.3667 0 98300 -1323.3667 -1323.3667 -3.134725 -0.97880869 -5.244033 -3.1813333 -1323.3667 0 98400 -1323.3667 -1323.3667 0.38385059 -0.16542699 0.23928152 1.0776972 -1323.3667 0 98500 -1323.3667 -1323.3667 -0.042786246 0.3118559 -0.38582176 -0.054392874 -1323.3667 0 98600 -1323.3667 -1323.3667 -0.0015047662 0.016209103 -0.0090273494 -0.011696052 -1323.3667 0 98700 -1323.3667 -1323.3667 -1.074331e-05 7.7509763e-05 -0.00015219871 4.2459012e-05 -1323.3667 0 98753 -1323.3667 -1323.3667 1.7286788e-06 3.8640104e-06 -4.4444106e-08 1.3664701e-06 -1323.3667 0 Loop time of 1.23184 on 1 procs for 582 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 = -1323.3661633 -1323.36671061 -1323.36671061 Force two-norm initial, final = 1.21742 4.25694e-09 Force max component initial, final = 0.93667 3.90975e-09 Final line search alpha, max atom move = 1 3.90975e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91366 | 0.91366 | 0.91366 | 0.0 | 74.17 Neigh | 0.14028 | 0.14028 | 0.14028 | 0.0 | 11.39 Comm | 0.0579 | 0.0579 | 0.0579 | 0.0 | 4.70 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.06 Other | | 0.1191 | | | 9.67 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: 59859 ave 59859 max 59859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59859 Ave neighs/atom = 516.026 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98753 -1323.4364 -1323.4364 -342.62157 448.70316 -573.17566 -903.39222 -1323.4364 0 98800 -1323.4369 -1323.4369 26.626951 -20.878844 -4.8491708 105.60887 -1323.4369 0 98900 -1323.4369 -1323.4369 -0.3358024 -0.93188824 3.008321 -3.08384 -1323.4369 0 99000 -1323.4369 -1323.4369 -0.015185136 0.053701512 0.0023367977 -0.10159372 -1323.4369 0 99100 -1323.4369 -1323.4369 0.025597714 -0.0098542954 0.018540191 0.068107247 -1323.4369 0 99200 -1323.4369 -1323.4369 5.1240156e-05 7.9275426e-05 1.0255099e-05 6.4189943e-05 -1323.4369 0 99242 -1323.4369 -1323.4369 5.6555849e-07 1.0119548e-06 -3.4310784e-07 1.0278285e-06 -1323.4369 0 Loop time of 1.0064 on 1 procs for 489 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 = -1323.43638849 -1323.43691264 -1323.43691264 Force two-norm initial, final = 1.20916 1.67194e-09 Force max component initial, final = 0.914117 1.04004e-09 Final line search alpha, max atom move = 1 1.04004e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7614 | 0.7614 | 0.7614 | 0.0 | 75.66 Neigh | 0.10168 | 0.10168 | 0.10168 | 0.0 | 10.10 Comm | 0.037653 | 0.037653 | 0.037653 | 0.0 | 3.74 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.06 Other | | 0.1049 | | | 10.42 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: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99242 -1323.5045 -1323.5045 -332.03677 462.94523 -583.3726 -875.68294 -1323.5045 0 99300 -1323.505 -1323.505 15.687758 37.838093 6.2587574 2.9664244 -1323.505 0 99400 -1323.505 -1323.505 1.1522118 2.6880288 1.9755465 -1.20694 -1323.505 0 99500 -1323.505 -1323.505 0.011975768 0.046674108 -0.022567555 0.01182075 -1323.505 0 99553 -1323.505 -1323.505 -2.4562966e-05 0.0023128803 0.00051358008 -0.0029001493 -1323.505 0 Loop time of 0.779758 on 1 procs for 311 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.50452629 -1323.50502182 -1323.50502182 Force two-norm initial, final = 1.19665 3.95431e-06 Force max component initial, final = 0.886049 2.93451e-06 Final line search alpha, max atom move = 1 2.93451e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55347 | 0.55347 | 0.55347 | 0.0 | 70.98 Neigh | 0.12146 | 0.12146 | 0.12146 | 0.0 | 15.58 Comm | 0.026951 | 0.026951 | 0.026951 | 0.0 | 3.46 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.05 Other | | 0.07744 | | | 9.93 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: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99553 -1323.5702 -1323.5702 -340.53104 427.25649 -603.37981 -845.4698 -1323.5702 0 99600 -1323.5706 -1323.5706 -21.677176 -25.164584 -15.851961 -24.014983 -1323.5706 0 99700 -1323.5706 -1323.5706 0.56518019 0.70062281 -1.9465806 2.9414983 -1323.5706 0 99800 -1323.5706 -1323.5706 0.14063572 0.2410434 0.037114225 0.14374953 -1323.5706 0 99900 -1323.5706 -1323.5706 0.025624214 0.034194063 0.010087769 0.03259081 -1323.5706 0 100000 -1323.5706 -1323.5706 5.1089225e-05 -1.201753e-05 -3.8595658e-05 0.00020388086 -1323.5706 0 100097 -1323.5706 -1323.5706 1.0090807e-07 1.269815e-07 6.2706105e-08 1.1303662e-07 -1323.5706 0 Loop time of 1.14964 on 1 procs for 544 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.57017154 -1323.57063509 -1323.57063509 Force two-norm initial, final = 1.16843 1.9484e-10 Force max component initial, final = 0.855451 1.28472e-10 Final line search alpha, max atom move = 1 1.28472e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85547 | 0.85547 | 0.85547 | 0.0 | 74.41 Neigh | 0.10702 | 0.10702 | 0.10702 | 0.0 | 9.31 Comm | 0.038836 | 0.038836 | 0.038836 | 0.0 | 3.38 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.05 Other | | 0.1476 | | | 12.84 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: 59843 ave 59843 max 59843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59843 Ave neighs/atom = 515.888 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 : 100097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100097 -1323.6328 -1323.6328 -304.39463 490.80547 -601.11628 -802.87309 -1323.6328 0 100100 -1323.6329 -1323.6329 67.760181 -358.51711 427.20149 134.59617 -1323.6329 0 100200 -1323.6333 -1323.6333 1.8668415 -2.6522031 7.4900624 0.76266515 -1323.6333 0 100300 -1323.6333 -1323.6333 -1.6721933 -2.0469257 -2.4790416 -0.4906127 -1323.6333 0 100400 -1323.6333 -1323.6333 0.026483158 0.13045725 -0.04884869 -0.0021590846 -1323.6333 0 100500 -1323.6333 -1323.6333 -1.3896356e-05 -0.0010180026 0.00087465047 0.00010166304 -1323.6333 0 100600 -1323.6333 -1323.6333 -2.3084421e-07 -5.6023972e-07 -1.930866e-07 6.0793673e-08 -1323.6333 0 100677 -1323.6333 -1323.6333 5.7704705e-08 9.4033235e-08 6.6852167e-08 1.2228712e-08 -1323.6333 0 Loop time of 1.05149 on 1 procs for 580 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 = -1323.63283234 -1323.63325543 -1323.63325543 Force two-norm initial, final = 1.15892 1.2073e-10 Force max component initial, final = 0.812325 9.51337e-11 Final line search alpha, max atom move = 1 9.51337e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78816 | 0.78816 | 0.78816 | 0.0 | 74.96 Neigh | 0.12022 | 0.12022 | 0.12022 | 0.0 | 11.43 Comm | 0.037814 | 0.037814 | 0.037814 | 0.0 | 3.60 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.06 Other | | 0.1045 | | | 9.94 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 = 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 : 100677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100677 -1323.692 -1323.692 -286.96731 504.65423 -608.34488 -757.21129 -1323.692 0 100700 -1323.6923 -1323.6923 -71.633356 28.823826 -68.263953 -175.45994 -1323.6923 0 100800 -1323.6923 -1323.6923 9.5550248 14.987727 3.8532882 9.8240596 -1323.6923 0 100900 -1323.6923 -1323.6923 -0.81752409 -0.10376233 -1.4388933 -0.9099166 -1323.6923 0 101000 -1323.6923 -1323.6923 -0.13653606 0.092140857 -0.58639772 0.084648691 -1323.6923 0 101100 -1323.6923 -1323.6923 -0.0012321912 -0.0016152904 -0.0010767369 -0.0010045462 -1323.6923 0 101200 -1323.6923 -1323.6923 -7.8476179e-07 -2.4393363e-06 3.6695262e-07 -2.8190167e-07 -1323.6923 0 101221 -1323.6923 -1323.6923 -1.2222768e-07 -1.7226041e-07 -1.2638412e-07 -6.8038503e-08 -1323.6923 0 Loop time of 0.910943 on 1 procs for 544 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 = -1323.69196705 -1323.69234732 -1323.69234732 Force two-norm initial, final = 1.13398 3.78739e-10 Force max component initial, final = 0.766103 1.74271e-10 Final line search alpha, max atom move = 1 1.74271e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69305 | 0.69305 | 0.69305 | 0.0 | 76.08 Neigh | 0.10002 | 0.10002 | 0.10002 | 0.0 | 10.98 Comm | 0.033615 | 0.033615 | 0.033615 | 0.0 | 3.69 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.06 Other | | 0.08353 | | | 9.17 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: 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 = 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 : 101221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101221 -1323.7471 -1323.7471 -267.09174 518.2429 -614.41388 -705.10424 -1323.7471 0 101300 -1323.7474 -1323.7474 -27.27287 23.855265 -82.207584 -23.466292 -1323.7474 0 101400 -1323.7474 -1323.7474 0.11067331 0.85369388 0.22218742 -0.74386136 -1323.7474 0 101500 -1323.7474 -1323.7474 -0.046618477 -0.073064827 -0.037957621 -0.028832984 -1323.7474 0 101519 -1323.7474 -1323.7474 0.0020899822 -0.0014021037 -0.0067413147 0.014413365 -1323.7474 0 Loop time of 0.750789 on 1 procs for 298 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 = -1323.74706105 -1323.74739519 -1323.74739519 Force two-norm initial, final = 1.10538 2.62606e-05 Force max component initial, final = 0.713364 1.45823e-05 Final line search alpha, max atom move = 1 1.45823e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50999 | 0.50999 | 0.50999 | 0.0 | 67.93 Neigh | 0.13784 | 0.13784 | 0.13784 | 0.0 | 18.36 Comm | 0.023173 | 0.023173 | 0.023173 | 0.0 | 3.09 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.05 Other | | 0.07937 | | | 10.57 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 = 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 : 101519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101519 -1323.7976 -1323.7976 -244.70506 531.49143 -619.24677 -646.35986 -1323.7976 0 101600 -1323.7979 -1323.7979 -19.582573 -21.884804 -24.374963 -12.487954 -1323.7979 0 101700 -1323.7979 -1323.7979 -0.14804534 -0.079655909 -0.26747209 -0.097008022 -1323.7979 0 101800 -1323.7979 -1323.7979 0.00093912722 -0.00024044098 0.00067907882 0.0023787438 -1323.7979 0 101900 -1323.7979 -1323.7979 -6.5237708e-06 0.00025014325 -0.0002946764 2.4961837e-05 -1323.7979 0 101988 -1323.7979 -1323.7979 -3.9377647e-09 4.0088923e-08 -2.3130884e-08 -2.8771333e-08 -1323.7979 0 Loop time of 0.99002 on 1 procs for 469 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 = -1323.79758447 -1323.79787023 -1323.79787023 Force two-norm initial, final = 1.07364 6.39224e-11 Force max component initial, final = 0.653915 4.05548e-11 Final line search alpha, max atom move = 1 4.05548e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73581 | 0.73581 | 0.73581 | 0.0 | 74.32 Neigh | 0.11938 | 0.11938 | 0.11938 | 0.0 | 12.06 Comm | 0.036653 | 0.036653 | 0.036653 | 0.0 | 3.70 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.06 Other | | 0.09751 | | | 9.85 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: 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 : 101988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101988 -1323.843 -1323.843 -219.77082 544.3158 -622.74191 -580.88635 -1323.843 0 102000 -1323.8432 -1323.8432 4.1476249 0.76147678 27.221775 -15.540378 -1323.8432 0 102100 -1323.8432 -1323.8432 -10.054325 -16.356896 -2.0298944 -11.776185 -1323.8432 0 102200 -1323.8432 -1323.8432 1.1368512 1.5656776 0.86447117 0.98040473 -1323.8432 0 102300 -1323.8432 -1323.8432 0.10985115 0.13112623 0.15089734 0.047529876 -1323.8432 0 102400 -1323.8432 -1323.8432 7.7275181e-05 0.00011007605 3.1400322e-05 9.0349171e-05 -1323.8432 0 102500 -1323.8432 -1323.8432 -4.3762327e-07 -2.1997468e-07 -6.3248299e-07 -4.6041214e-07 -1323.8432 0 102535 -1323.8432 -1323.8432 1.3563345e-07 1.3483393e-07 3.2231295e-07 -5.0246533e-08 -1323.8432 0 Loop time of 1.41729 on 1 procs for 547 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.84299805 -1323.84323462 -1323.84323462 Force two-norm initial, final = 1.03955 6.65144e-10 Force max component initial, final = 0.630006 3.26078e-10 Final line search alpha, max atom move = 1 3.26078e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0584 | 1.0584 | 1.0584 | 0.0 | 74.68 Neigh | 0.16581 | 0.16581 | 0.16581 | 0.0 | 11.70 Comm | 0.059969 | 0.059969 | 0.059969 | 0.0 | 4.23 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.05 Other | | 0.1323 | | | 9.33 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: 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 = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102535 -1323.8828 -1323.8828 -192.26251 556.61662 -624.84478 -508.55938 -1323.8828 0 102600 -1323.8829 -1323.8829 -30.875567 -65.051684 -33.25311 5.6780932 -1323.8829 0 102700 -1323.8829 -1323.8829 0.2669191 0.26748889 4.1110748 -3.5778064 -1323.8829 0 102778 -1323.8829 -1323.8829 0.0032859633 0.0032817819 -4.1036284e-05 0.0066171443 -1323.8829 0 Loop time of 0.540208 on 1 procs for 243 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 = -1323.88275835 -1323.88294646 -1323.88294646 Force two-norm initial, final = 1.00417 2.16642e-05 Force max component initial, final = 0.632121 6.69424e-06 Final line search alpha, max atom move = 1 6.69424e-06 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33806 | 0.33806 | 0.33806 | 0.0 | 62.58 Neigh | 0.12294 | 0.12294 | 0.12294 | 0.0 | 22.76 Comm | 0.040507 | 0.040507 | 0.040507 | 0.0 | 7.50 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.05 Other | | 0.03838 | | | 7.10 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 = 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 : 102778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102778 -1323.9163 -1323.9163 -162.18348 568.29397 -625.47916 -429.36525 -1323.9163 0 102800 -1323.9165 -1323.9165 14.164605 -58.813612 25.643236 75.664189 -1323.9165 0 102900 -1323.9165 -1323.9165 1.0142954 1.8847879 -4.3836572 5.5417555 -1323.9165 0 103000 -1323.9165 -1323.9165 0.1656822 -0.040830242 0.35397183 0.18390502 -1323.9165 0 103100 -1323.9165 -1323.9165 0.0021244118 0.060846162 -0.19166475 0.13719182 -1323.9165 0 103200 -1323.9165 -1323.9165 -0.00040876586 -0.00032014336 -0.00045420987 -0.00045194437 -1323.9165 0 103253 -1323.9165 -1323.9165 1.1364741e-07 -3.3363201e-06 2.5605339e-06 1.1167285e-06 -1323.9165 0 Loop time of 0.746231 on 1 procs for 475 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.91632322 -1323.91646552 -1323.91646552 Force two-norm initial, final = 0.968931 9.50928e-09 Force max component initial, final = 0.632751 3.3749e-09 Final line search alpha, max atom move = 1 3.3749e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5875 | 0.5875 | 0.5875 | 0.0 | 78.73 Neigh | 0.061394 | 0.061394 | 0.061394 | 0.0 | 8.23 Comm | 0.027117 | 0.027117 | 0.027117 | 0.0 | 3.63 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.06 Other | | 0.06966 | | | 9.33 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: 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 = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103253 -1323.9432 -1323.9432 -129.57729 579.22843 -624.58691 -343.37338 -1323.9432 0 103300 -1323.9433 -1323.9433 0.95770066 9.5007489 -10.748278 4.1206311 -1323.9433 0 103400 -1323.9433 -1323.9433 1.1519331 1.2641708 0.57361972 1.6180087 -1323.9433 0 103500 -1323.9433 -1323.9433 0.003666934 -0.069905372 0.14722692 -0.066320747 -1323.9433 0 103598 -1323.9433 -1323.9433 0.06481058 0.15482019 0.076807279 -0.03719573 -1323.9433 0 Loop time of 0.57063 on 1 procs for 345 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 = -1323.94315855 -1323.94325968 -1323.94325968 Force two-norm initial, final = 0.935714 0.000244809 Force max component initial, final = 0.631839 0.000156609 Final line search alpha, max atom move = 1 0.000156609 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43984 | 0.43984 | 0.43984 | 0.0 | 77.08 Neigh | 0.060663 | 0.060663 | 0.060663 | 0.0 | 10.63 Comm | 0.019886 | 0.019886 | 0.019886 | 0.0 | 3.49 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.06 Other | | 0.04985 | | | 8.74 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 = 48 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103598 -1323.9627 -1323.9627 -94.432945 589.46113 -622.03592 -250.72405 -1323.9627 0 103600 -1323.9628 -1323.9628 -43.414004 -19.959011 -72.217737 -38.065265 -1323.9628 0 103700 -1323.9628 -1323.9628 0.74608519 0.60421326 0.80281839 0.83122391 -1323.9628 0 103800 -1323.9628 -1323.9628 -0.15312209 -0.1693872 -0.27973004 -0.010249025 -1323.9628 0 103900 -1323.9628 -1323.9628 0.060163112 0.043596728 0.048371681 0.088520927 -1323.9628 0 104000 -1323.9628 -1323.9628 -0.00021236905 -0.00039225479 -3.0166199e-05 -0.00021468615 -1323.9628 0 104083 -1323.9628 -1323.9628 2.9219676e-06 1.2515597e-06 1.2976087e-06 6.2167343e-06 -1323.9628 0 Loop time of 1.00009 on 1 procs for 485 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 = -1323.96274487 -1323.96281202 -1323.96281202 Force two-norm initial, final = 0.906888 6.58571e-09 Force max component initial, final = 0.62925 6.28885e-09 Final line search alpha, max atom move = 1 6.28885e-09 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8175 | 0.8175 | 0.8175 | 0.0 | 81.74 Neigh | 0.047956 | 0.047956 | 0.047956 | 0.0 | 4.80 Comm | 0.041172 | 0.041172 | 0.041172 | 0.0 | 4.12 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.05 Other | | 0.09283 | | | 9.28 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: 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 = 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 : 104083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104083 -1323.9746 -1323.9746 -57.049397 598.41877 -618.03851 -151.52845 -1323.9746 0 104100 -1323.9746 -1323.9746 -43.82077 -85.345971 -21.979821 -24.136518 -1323.9746 0 104200 -1323.9746 -1323.9746 0.35831669 1.0522707 1.1836492 -1.1609699 -1323.9746 0 104300 -1323.9746 -1323.9746 -0.0071478045 0.00041853887 -0.030859017 0.0089970651 -1323.9746 0 104400 -1323.9746 -1323.9746 0.00037637473 0.0020936031 -0.00034180647 -0.00062267241 -1323.9746 0 104447 -1323.9746 -1323.9746 2.5818602e-06 -4.8314108e-06 5.2615381e-06 7.3154531e-06 -1323.9746 0 Loop time of 0.569348 on 1 procs for 364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.97458616 -1323.97462833 -1323.97462833 Force two-norm initial, final = 0.885004 1.96946e-08 Force max component initial, final = 0.625201 7.40024e-09 Final line search alpha, max atom move = 1 7.40024e-09 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46703 | 0.46703 | 0.46703 | 0.0 | 82.03 Neigh | 0.022191 | 0.022191 | 0.022191 | 0.0 | 3.90 Comm | 0.020781 | 0.020781 | 0.020781 | 0.0 | 3.65 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.07 Other | | 0.05886 | | | 10.34 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: 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 = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104447 -1323.9782 -1323.9782 -17.364466 606.42677 -612.32852 -46.191643 -1323.9782 0 104500 -1323.9782 -1323.9782 1.3100111 1.5121362 1.5918184 0.82607861 -1323.9782 0 104600 -1323.9782 -1323.9782 0.00013876571 -4.7011798e-05 0.00093520163 -0.0004718927 -1323.9782 0 104671 -1323.9782 -1323.9782 -6.3848117e-06 -1.6367996e-05 1.9276146e-05 -2.2062585e-05 -1323.9782 0 Loop time of 0.350606 on 1 procs for 224 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 = -1323.97821594 -1323.97824512 -1323.97824512 Force two-norm initial, final = 0.873162 3.42835e-08 Force max component initial, final = 0.619421 2.23182e-08 Final line search alpha, max atom move = 1 2.23182e-08 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2912 | 0.2912 | 0.2912 | 0.0 | 83.06 Neigh | 0.0091927 | 0.0091927 | 0.0091927 | 0.0 | 2.62 Comm | 0.012782 | 0.012782 | 0.012782 | 0.0 | 3.65 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.07 Other | | 0.03714 | | | 10.59 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 = 8 Dangerous builds = 4 All done Total wall time: 0:03:43 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.82323 3.82323 3.82323 Created orthogonal box = (0 0 0) to (4.68248 2.70343 128.026) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24331 5.40686 6.62203 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 = 11.9068 ghost atom cutoff = 11.9068 binsize = 5.9534, 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 -1298.6529 -1298.6529 115499.94 -9115.8068 -9115.8068 364731.43 -1298.6529 0 100 -1318.6452 -1318.6452 -22.730497 1073.9883 905.11745 -2047.2973 -1318.6452 0 200 -1318.7897 -1318.7897 -1570.102 -959.18704 -972.67917 -2778.4399 -1318.7897 0 300 -1318.8477 -1318.8477 8.3279131 -10.407866 72.935211 -37.543606 -1318.8477 0 400 -1318.8482 -1318.8482 -59.703748 -62.076366 -70.521124 -46.513754 -1318.8482 0 500 -1318.8482 -1318.8482 1.9671474 1.8443376 4.2053816 -0.14827692 -1318.8482 0 600 -1321.1066 -1321.1066 2052.8208 -2022.9822 3135.4965 5045.9482 -1321.1066 0 700 -1322.5329 -1322.5329 1969.472 6243.331 -3055.3061 2720.3913 -1322.5329 0 800 -1323.3022 -1323.3022 2466.3757 -5242.6437 1754.8011 10886.97 -1323.3022 0 900 -1323.4177 -1323.4177 -1838.5366 -590.80627 -1786.4962 -3138.3075 -1323.4177 0 1000 -1323.5949 -1323.5949 -2419.4929 -2291.8841 -890.89087 -4075.7038 -1323.5949 0 1100 -1323.6346 -1323.6346 -72.830977 -525.3805 397.26117 -90.373605 -1323.6346 0 1200 -1323.6407 -1323.6407 -49.01348 236.54489 -423.45234 39.867008 -1323.6407 0 1300 -1323.6447 -1323.6447 13.678043 -22.605373 241.00164 -177.36213 -1323.6447 0 1400 -1323.6456 -1323.6456 -9.0142054 -5.8548875 187.39913 -208.58686 -1323.6456 0 1500 -1323.6468 -1323.6468 -82.324155 420.99863 197.03333 -865.00442 -1323.6468 0 1600 -1323.6474 -1323.6474 -82.809879 79.371234 -66.129815 -261.67106 -1323.6474 0 1700 -1323.6478 -1323.6478 -39.738242 -7.6568491 -96.721464 -14.836413 -1323.6478 0 1800 -1323.6478 -1323.6478 36.971075 91.230042 -16.301682 35.984864 -1323.6478 0 1900 -1323.6479 -1323.6479 8.0292394 -1.1748209 23.852369 1.4101699 -1323.6479 0 2000 -1323.6479 -1323.6479 22.464761 0.36734689 73.668301 -6.641365 -1323.6479 0 2100 -1323.648 -1323.648 -44.944636 -54.851969 -29.22313 -50.758808 -1323.648 0 2200 -1323.648 -1323.648 2.7966055 2.6603238 3.7802914 1.9492014 -1323.648 0 2300 -1323.648 -1323.648 -9.4935571 0.48858024 -19.105626 -9.8636256 -1323.648 0 2400 -1323.648 -1323.648 2.4886146 7.4262003 -1.526734 1.5663775 -1323.648 0 2500 -1323.648 -1323.648 -1.7256789 -1.2019519 -2.0579389 -1.9171458 -1323.648 0 2600 -1323.648 -1323.648 0.20570374 -0.12795488 0.046132911 0.6989332 -1323.648 0 2700 -1323.648 -1323.648 0.82037211 2.7595812 1.5444906 -1.8429555 -1323.648 0 2800 -1323.648 -1323.648 0.71846984 1.0829751 -0.071462662 1.1438971 -1323.648 0 2900 -1323.648 -1323.648 0.31260549 -0.28921719 1.0113236 0.21571009 -1323.648 0 3000 -1323.648 -1323.648 -0.10574722 -0.48415426 0.54070582 -0.37379321 -1323.648 0 3100 -1323.648 -1323.648 0.49732525 0.17249951 0.64151987 0.67795636 -1323.648 0 3200 -1323.648 -1323.648 0.12068867 0.16653231 0.0729557 0.12257799 -1323.648 0 3300 -1323.648 -1323.648 -0.012543049 8.4859603e-05 -0.021285235 -0.01642877 -1323.648 0 3310 -1323.648 -1323.648 -0.00030310728 -0.0011030833 0.00010605151 8.7709958e-05 -1323.648 0 Loop time of 8.34126 on 1 procs for 3310 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1298.65286473 -1323.64797743 -1323.64797743 Force two-norm initial, final = 405.185 1.67379e-06 Force max component initial, final = 368.937 1.11846e-06 Final line search alpha, max atom move = 1 1.11846e-06 Iterations, force evaluations = 3310 6615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.26 | 5.26 | 5.26 | 0.0 | 63.06 Neigh | 2.0708 | 2.0708 | 2.0708 | 0.0 | 24.83 Comm | 0.3872 | 0.3872 | 0.3872 | 0.0 | 4.64 Output | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6224 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7894 ave 7894 max 7894 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 = 1527 Dangerous builds = 940 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3310 -1298.5056 -1298.5056 114911.37 23967.817 -41235.925 362002.21 -1298.5056 0 3400 -1318.2032 -1318.2032 8511.0096 659.51968 11046.214 13827.295 -1318.2032 0 3500 -1318.3971 -1318.3971 -116.69902 -641.55986 879.21103 -587.74823 -1318.3971 0 3600 -1319.4918 -1319.4918 -2192.3934 -12355.807 4600.8471 1177.7803 -1319.4918 0 3700 -1321.955 -1321.955 -3541.1563 5536.0869 412.48402 -16572.04 -1321.955 0 3800 -1323.1355 -1323.1355 -4033.9002 -1901.4969 -636.79138 -9563.4125 -1323.1355 0 3900 -1323.4753 -1323.4753 -902.1654 -447.39619 -1502.7659 -756.3341 -1323.4753 0 4000 -1323.8082 -1323.8082 -167.4614 -38.038934 -71.559662 -392.7856 -1323.8082 0 4100 -1323.861 -1323.861 85.867313 12.03996 360.17245 -114.61047 -1323.861 0 4200 -1323.8861 -1323.8861 -275.74845 -380.52137 -359.25165 -87.472315 -1323.8861 0 4300 -1323.9397 -1323.9397 142.42361 1246.2978 -1986.743 1167.716 -1323.9397 0 4400 -1323.946 -1323.946 378.62092 542.27107 169.33637 424.25531 -1323.946 0 4500 -1323.9467 -1323.9467 56.054929 168.52143 78.43927 -78.795914 -1323.9467 0 4600 -1323.9468 -1323.9468 4.6670028 9.5818204 13.486858 -9.0676697 -1323.9468 0 4700 -1323.9469 -1323.9469 3.4778742 3.3661183 3.6096063 3.457898 -1323.9469 0 4800 -1323.9469 -1323.9469 -28.759945 -30.348984 -41.642398 -14.288452 -1323.9469 0 4900 -1323.947 -1323.947 -6.6050504 -10.515643 -0.87798989 -8.4215185 -1323.947 0 5000 -1323.947 -1323.947 -3.0726295 -8.7034374 -5.5083208 4.9938696 -1323.947 0 5100 -1323.947 -1323.947 -10.295549 -3.8188674 -15.785807 -11.281971 -1323.947 0 5200 -1323.947 -1323.947 -4.9389224 -0.43932194 -2.8104578 -11.566988 -1323.947 0 5300 -1323.947 -1323.947 -1.6412677 -3.6852161 -5.0070622 3.7684753 -1323.947 0 5400 -1323.947 -1323.947 6.9399844 -1.7135623 16.520475 6.0130405 -1323.947 0 5500 -1323.947 -1323.947 1.3791282 3.0378391 1.5558072 -0.45626164 -1323.947 0 5600 -1323.947 -1323.947 0.38687257 0.10311936 -0.091879562 1.1493779 -1323.947 0 5674 -1323.947 -1323.947 0.15166657 0.30347905 0.039991407 0.11152925 -1323.947 0 Loop time of 5.67225 on 1 procs for 2364 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 = -1298.50555077 -1323.94696987 -1323.94696987 Force two-norm initial, final = 404.418 0.000381167 Force max component initial, final = 366.227 0.000306295 Final line search alpha, max atom move = 1 0.000306295 Iterations, force evaluations = 2364 4724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.507 | 3.507 | 3.507 | 0.0 | 61.83 Neigh | 1.5034 | 1.5034 | 1.5034 | 0.0 | 26.50 Comm | 0.23212 | 0.23212 | 0.23212 | 0.0 | 4.09 Output | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.429 | | | 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: 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 = 1155 Dangerous builds = 694 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5674 -1320.9055 -1320.9055 15275.796 -17793.162 24081.601 39538.949 -1320.9055 0 5700 -1321.5609 -1321.5609 -382.07021 -1521.4037 -1935.5624 2310.7555 -1321.5609 0 5800 -1321.6139 -1321.6139 71.152681 149.69486 -40.040951 103.80414 -1321.6139 0 5900 -1321.616 -1321.616 -69.476071 -26.740624 -113.63054 -68.057049 -1321.616 0 6000 -1321.616 -1321.616 0.093234438 -0.43829929 -0.1606513 0.8786539 -1321.616 0 6100 -1321.6161 -1321.6161 -0.76247236 -1.0328752 0.014777641 -1.2693196 -1321.6161 0 6200 -1321.6161 -1321.6161 0.56561431 -0.03458426 1.0665716 0.6648556 -1321.6161 0 6300 -1321.6161 -1321.6161 0.43729511 0.52806974 0.045168551 0.73864705 -1321.6161 0 6400 -1321.6161 -1321.6161 0.24811229 0.34393924 -0.21568785 0.61608549 -1321.6161 0 6500 -1321.6161 -1321.6161 0.00057292974 0.00020424049 0.0017617149 -0.00024716617 -1321.6161 0 6600 -1321.6161 -1321.6161 0.00038292699 0.00059549433 8.6956145e-05 0.00046633051 -1321.6161 0 6700 -1321.6161 -1321.6161 1.4784713e-05 -9.8239716e-06 2.1768606e-05 3.2409503e-05 -1321.6161 0 6800 -1321.6161 -1321.6161 1.3723674e-07 -5.8370758e-07 1.6656115e-07 8.2885666e-07 -1321.6161 0 6851 -1321.6161 -1321.6161 -5.5508059e-08 -7.159564e-08 -1.1140453e-07 1.6475995e-08 -1321.6161 0 Loop time of 2.2731 on 1 procs for 1177 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.90550905 -1321.61605318 -1321.61605318 Force two-norm initial, final = 51.7482 1.36226e-10 Force max component initial, final = 39.9955 1.12734e-10 Final line search alpha, max atom move = 1 1.12734e-10 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6486 | 1.6486 | 1.6486 | 0.0 | 72.52 Neigh | 0.30346 | 0.30346 | 0.30346 | 0.0 | 13.35 Comm | 0.085557 | 0.085557 | 0.085557 | 0.0 | 3.76 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.06 Other | | 0.2338 | | | 10.29 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: 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 = 242 Dangerous builds = 156 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6851 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6851 -1321.6151 -1321.6151 5.6093544 -3.9738257 5.9895901 14.812299 -1321.6151 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: 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 = 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 : 6851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6851 -1321.6151 -1321.6151 5.6093544 -3.9738257 5.9895901 14.812299 -1321.6151 0 6900 -1321.6151 -1321.6151 0.4288597 1.1979419 0.49321872 -0.4045815 -1321.6151 0 7000 -1321.6151 -1321.6151 0.037671774 0.034591177 0.087081115 -0.0086569707 -1321.6151 0 7053 -1321.6151 -1321.6151 -0.02112432 -0.040831404 -0.027249099 0.004707544 -1321.6151 0 Loop time of 0.390956 on 1 procs for 202 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 = -1321.61510735 -1321.61510749 -1321.61510749 Force two-norm initial, final = 0.0173857 6.06649e-05 Force max component initial, final = 0.0150011 4.13519e-05 Final line search alpha, max atom move = 1 4.13519e-05 Iterations, force evaluations = 202 404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34168 | 0.34168 | 0.34168 | 0.0 | 87.40 Neigh | 0.0051515 | 0.0051515 | 0.0051515 | 0.0 | 1.32 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 2.87 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.06 Other | | 0.03264 | | | 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7053 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7053 -1321.6149 -1321.6149 1.5605812 -1.2720383 1.8135619 4.1402201 -1321.6149 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: 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 = 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 : 7053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7053 -1321.6149 -1321.6149 1.5605812 -1.2720383 1.8135619 4.1402201 -1321.6149 0 7100 -1321.6149 -1321.6149 0.017629525 0.078730031 0.021220964 -0.04706242 -1321.6149 0 7200 -1321.6149 -1321.6149 0.016272586 0.018692781 0.0044048183 0.025720159 -1321.6149 0 7300 -1321.6149 -1321.6149 3.0495812e-05 2.3652716e-05 -2.7937389e-05 9.5772107e-05 -1321.6149 0 7400 -1321.6149 -1321.6149 7.0650324e-06 2.7033048e-05 -8.9058934e-06 3.0679425e-06 -1321.6149 0 7494 -1321.6149 -1321.6149 -5.7153624e-07 -4.8920193e-07 -2.4087615e-07 -9.8453064e-07 -1321.6149 0 Loop time of 0.788471 on 1 procs for 441 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.61494926 -1321.61494928 -1321.61494928 Force two-norm initial, final = 0.0050125 1.14599e-09 Force max component initial, final = 0.004193 9.97082e-10 Final line search alpha, max atom move = 1 9.97082e-10 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6527 | 0.6527 | 0.6527 | 0.0 | 82.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041158 | 0.041158 | 0.041158 | 0.0 | 5.22 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.06 Other | | 0.09403 | | | 11.93 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7494 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7494 -1321.6156 -1321.6156 -2.4459242 1.5106322 -2.3072105 -6.5411944 -1321.6156 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: 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 = 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 : 7494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7494 -1321.6156 -1321.6156 -2.4459242 1.5106322 -2.3072105 -6.5411944 -1321.6156 0 7500 -1321.6156 -1321.6156 -0.41886419 -0.61637055 -0.34500744 -0.29521457 -1321.6156 0 7518 -1321.6156 -1321.6156 -0.40967039 -1.0257616 -0.016304935 -0.18694462 -1321.6156 0 Loop time of 0.0362482 on 1 procs for 24 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 = -1321.61557862 -1321.61557863 -1321.61557863 Force two-norm initial, final = 0.00740182 0.00107578 Force max component initial, final = 0.00662458 0.00103884 Final line search alpha, max atom move = 1 0.00103884 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031131 | 0.031131 | 0.031131 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 3.59 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.05 Modify | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.07 Other | | 0.003773 | | | 10.41 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7518 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7518 -1321.6152 -1321.6152 1.3168291 -2.1238806 1.6559094 4.4184585 -1321.6152 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: 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 = 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 : 7518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7518 -1321.6152 -1321.6152 1.3168291 -2.1238806 1.6559094 4.4184585 -1321.6152 0 7600 -1321.6152 -1321.6152 0.0013303814 0.0021772083 0.00017656575 0.0016373701 -1321.6152 0 7604 -1321.6152 -1321.6152 0.0012302393 0.0018385062 0.0023503786 -0.00049816697 -1321.6152 0 Loop time of 0.135853 on 1 procs for 86 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.6151655 -1321.61516551 -1321.61516551 Force two-norm initial, final = 0.0053875 3.60484e-06 Force max component initial, final = 0.00447479 2.38034e-06 Final line search alpha, max atom move = 1 2.38034e-06 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11608 | 0.11608 | 0.11608 | 0.0 | 85.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048993 | 0.0048993 | 0.0048993 | 0.0 | 3.61 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.07 Other | | 0.01476 | | | 10.86 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7604 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7604 -1321.6149 -1321.6149 0.72079377 -0.41078882 0.63750392 1.9356662 -1321.6149 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: 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 = 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 : 7604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7604 -1321.6149 -1321.6149 0.72079377 -0.41078882 0.63750392 1.9356662 -1321.6149 0 7700 -1321.6149 -1321.6149 -0.00058855897 -0.00089839449 -0.0017468839 0.00087960151 -1321.6149 0 7725 -1321.6149 -1321.6149 0.00030544232 0.0017498756 0.00059608565 -0.0014296343 -1321.6149 0 Loop time of 0.207895 on 1 procs for 121 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.61494928 -1321.61494928 -1321.61494928 Force two-norm initial, final = 0.00215595 2.47684e-06 Force max component initial, final = 0.00196034 1.77218e-06 Final line search alpha, max atom move = 1 1.77218e-06 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17734 | 0.17734 | 0.17734 | 0.0 | 85.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073032 | 0.0073032 | 0.0073032 | 0.0 | 3.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.07 Other | | 0.02307 | | | 11.10 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7725 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7725 -1321.6149 -1321.6149 -0.28706394 0.2745851 -0.40125861 -0.7345183 -1321.6149 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: 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 = 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 : 7725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7725 -1321.6149 -1321.6149 -0.28706394 0.2745851 -0.40125861 -0.7345183 -1321.6149 0 7800 -1321.6149 -1321.6149 0.0037108766 0.0037089842 -0.0026735255 0.010097171 -1321.6149 0 7848 -1321.6149 -1321.6149 2.3148742e-05 0.00013454397 -1.3032609e-06 -6.3794484e-05 -1321.6149 0 Loop time of 0.209465 on 1 procs for 123 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 = -1321.61492994 -1321.61492994 -1321.61492994 Force two-norm initial, final = 0.000967979 3.46259e-07 Force max component initial, final = 0.000743882 1.36259e-07 Final line search alpha, max atom move = 1 1.36259e-07 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18011 | 0.18011 | 0.18011 | 0.0 | 85.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072064 | 0.0072064 | 0.0072064 | 0.0 | 3.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01 Modify | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.06 Other | | 0.022 | | | 10.50 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7848 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7848 -1321.6151 -1321.6151 -1.2941977 0.95842344 -1.4388124 -3.402204 -1321.6151 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: 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 = 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 : 7848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7848 -1321.6151 -1321.6151 -1.2941977 0.95842344 -1.4388124 -3.402204 -1321.6151 0 7900 -1321.6151 -1321.6151 -0.016764971 0.18421034 -0.13417462 -0.10033064 -1321.6151 0 8000 -1321.6151 -1321.6151 -0.0015824395 -0.0014319724 -0.0017969996 -0.0015183465 -1321.6151 0 8098 -1321.6151 -1321.6151 -1.5556871e-05 -1.2532984e-05 -1.9098257e-05 -1.5039372e-05 -1321.6151 0 Loop time of 0.425041 on 1 procs for 250 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.61510748 -1321.61510749 -1321.61510749 Force two-norm initial, final = 0.00404961 3.00099e-08 Force max component initial, final = 0.00344558 1.93417e-08 Final line search alpha, max atom move = 1 1.93417e-08 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36898 | 0.36898 | 0.36898 | 0.0 | 86.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013903 | 0.013903 | 0.013903 | 0.0 | 3.27 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.01 Modify | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.06 Other | | 0.04184 | | | 9.84 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8098 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8098 -1321.615 -1321.615 0.77298458 -0.56486991 0.84905354 2.0347701 -1321.615 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: 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 = 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 : 8098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8098 -1321.615 -1321.615 0.77298458 -0.56486991 0.84905354 2.0347701 -1321.615 0 8100 -1321.615 -1321.615 0.1900891 0.56197568 0.23408476 -0.22579315 -1321.615 0 8200 -1321.615 -1321.615 0.0004194262 -0.0057024092 -0.0036947861 0.010655474 -1321.615 0 8300 -1321.615 -1321.615 -0.0012370405 -0.0013799883 -0.0011974474 -0.0011336858 -1321.615 0 8400 -1321.615 -1321.615 -0.00059329551 0.00016913532 -0.00092308605 -0.0010259358 -1321.615 0 8500 -1321.615 -1321.615 -8.7586279e-08 -3.0884513e-08 4.2813763e-07 -6.6001195e-07 -1321.615 0 8564 -1321.615 -1321.615 2.9015379e-08 8.5074783e-08 1.8001077e-08 -1.6029722e-08 -1321.615 0 Loop time of 0.806043 on 1 procs for 466 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 = -1321.6149941 -1321.61499411 -1321.61499411 Force two-norm initial, final = 0.00241158 9.94656e-11 Force max component initial, final = 0.00206071 8.61593e-11 Final line search alpha, max atom move = 1 8.61593e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69312 | 0.69312 | 0.69312 | 0.0 | 85.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027783 | 0.027783 | 0.027783 | 0.0 | 3.45 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.07 Other | | 0.08446 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8564 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8564 -1321.6149 -1321.6149 0.52128168 -0.3934767 0.58981342 1.3675083 -1321.6149 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: 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 = 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 : 8564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8564 -1321.6149 -1321.6149 0.52128168 -0.3934767 0.58981342 1.3675083 -1321.6149 0 8600 -1321.6149 -1321.6149 -0.015584628 -0.019408539 -0.015541229 -0.011804115 -1321.6149 0 8700 -1321.6149 -1321.6149 -0.00054492448 -0.00095066191 -0.00030631909 -0.00037779245 -1321.6149 0 8800 -1321.6149 -1321.6149 4.2906268e-07 9.0034772e-07 3.0434976e-07 8.249057e-08 -1321.6149 0 8837 -1321.6149 -1321.6149 1.6234251e-06 2.9651107e-07 2.2079266e-06 2.3658376e-06 -1321.6149 0 Loop time of 0.619829 on 1 procs for 273 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.61492994 -1321.61492994 -1321.61492994 Force two-norm initial, final = 0.00163826 3.29735e-09 Force max component initial, final = 0.00138494 2.396e-09 Final line search alpha, max atom move = 1 2.396e-09 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55787 | 0.55787 | 0.55787 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015267 | 0.015267 | 0.015267 | 0.0 | 2.46 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.05 Other | | 0.0463 | | | 7.47 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8837 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8837 -1321.6149 -1321.6149 0.26955557 -0.22210324 0.33055983 0.70021012 -1321.6149 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: 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 = 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 : 8837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8837 -1321.6149 -1321.6149 0.26955557 -0.22210324 0.33055983 0.70021012 -1321.6149 0 8900 -1321.6149 -1321.6149 0.00055088825 -0.0060798138 0.0065986778 0.0011338008 -1321.6149 0 8975 -1321.6149 -1321.6149 3.6739755e-07 -1.3369195e-06 1.0509478e-06 1.3881644e-06 -1321.6149 0 Loop time of 0.228094 on 1 procs for 138 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.614915 -1321.614915 -1321.614915 Force two-norm initial, final = 0.00086642 1.07128e-08 Force max component initial, final = 0.000709137 2.23405e-09 Final line search alpha, max atom move = 1 2.23405e-09 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19782 | 0.19782 | 0.19782 | 0.0 | 86.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076017 | 0.0076017 | 0.0076017 | 0.0 | 3.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.07 Other | | 0.0225 | | | 9.87 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8975 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8975 -1321.6149 -1321.6149 0.01782169 -0.050737173 0.07130561 0.032896634 -1321.6149 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: 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 = 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 : 8975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8975 -1321.6149 -1321.6149 0.01782169 -0.050737173 0.07130561 0.032896634 -1321.6149 0 9000 -1321.6149 -1321.6149 -0.0035441964 -0.00082087684 -0.0068782381 -0.0029334743 -1321.6149 0 9100 -1321.6149 -1321.6149 6.0262582e-06 9.1849363e-06 7.9859018e-07 8.0952482e-06 -1321.6149 0 9116 -1321.6149 -1321.6149 1.1107936e-07 1.4410056e-07 6.7247351e-08 1.2189018e-07 -1321.6149 0 Loop time of 0.277948 on 1 procs for 141 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 = -1321.61494928 -1321.61494928 -1321.61494928 Force two-norm initial, final = 0.000127214 4.51907e-10 Force max component initial, final = 7.22146e-05 1.45938e-10 Final line search alpha, max atom move = 1 1.45938e-10 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2277 | 0.2277 | 0.2277 | 0.0 | 81.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008424 | 0.008424 | 0.008424 | 0.0 | 3.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.06 Other | | 0.0416 | | | 14.97 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9116 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9116 -1321.6149 -1321.6149 0.022556151 0.0039473892 -0.0032457387 0.066966802 -1321.6149 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: 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 = 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 : 9116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9116 -1321.6149 -1321.6149 0.022556151 0.0039473892 -0.0032457387 0.066966802 -1321.6149 0 9200 -1321.6149 -1321.6149 3.1962913e-07 -2.4827809e-07 -2.4692377e-06 3.6764032e-06 -1321.6149 0 9300 -1321.6149 -1321.6149 -1.4666409e-07 -9.8890838e-08 -1.2499139e-07 -2.1611003e-07 -1321.6149 0 9313 -1321.6149 -1321.6149 1.4683534e-08 4.343742e-08 -1.0357894e-08 1.0971077e-08 -1321.6149 0 Loop time of 0.319478 on 1 procs for 197 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 = -1321.61492598 -1321.61492598 -1321.61492598 Force two-norm initial, final = 7.04735e-05 8.32721e-11 Force max component initial, final = 6.78205e-05 4.39912e-11 Final line search alpha, max atom move = 1 4.39912e-11 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27363 | 0.27363 | 0.27363 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011158 | 0.011158 | 0.011158 | 0.0 | 3.49 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.07 Other | | 0.03442 | | | 10.77 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9313 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9313 -1321.6149 -1321.6149 -0.04037705 0.046788456 -0.068058347 -0.099861259 -1321.6149 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: 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 = 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 : 9313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9313 -1321.6149 -1321.6149 -0.04037705 0.046788456 -0.068058347 -0.099861259 -1321.6149 0 9359 -1321.6149 -1321.6149 -6.6303349e-05 0.00022743127 -0.00037758752 -4.8753796e-05 -1321.6149 0 Loop time of 0.069911 on 1 procs for 46 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 = -1321.614915 -1321.614915 -1321.614915 Force two-norm initial, final = 0.000147835 9.24452e-07 Force max component initial, final = 0.000101134 3.82401e-07 Final line search alpha, max atom move = 1 3.82401e-07 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060127 | 0.060127 | 0.060127 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025094 | 0.0025094 | 0.0025094 | 0.0 | 3.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.07 Other | | 0.007227 | | | 10.34 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9359 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9359 -1321.6149 -1321.6149 -0.1033758 0.089857177 -0.13324818 -0.2667364 -1321.6149 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: 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 = 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 : 9359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9359 -1321.6149 -1321.6149 -0.1033758 0.089857177 -0.13324818 -0.2667364 -1321.6149 0 9400 -1321.6149 -1321.6149 0.022192133 0.017405369 0.026480483 0.022690547 -1321.6149 0 9500 -1321.6149 -1321.6149 -1.0896529e-07 8.3731087e-07 -1.5107164e-06 3.4650964e-07 -1321.6149 0 9574 -1321.6149 -1321.6149 -8.1311889e-08 -7.6231775e-07 2.3195209e-07 2.8642999e-07 -1321.6149 0 Loop time of 0.35866 on 1 procs for 215 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.61491632 -1321.61491632 -1321.61491632 Force two-norm initial, final = 0.000337364 8.86162e-10 Force max component initial, final = 0.000270137 7.72036e-10 Final line search alpha, max atom move = 1 7.72036e-10 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30667 | 0.30667 | 0.30667 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01271 | 0.01271 | 0.01271 | 0.0 | 3.54 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.07 Other | | 0.03899 | | | 10.87 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9574 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9574 -1321.6149 -1321.6149 0.059521515 -0.050171061 0.074537485 0.15419812 -1321.6149 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: 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 = 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 : 9574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9574 -1321.6149 -1321.6149 0.059521515 -0.050171061 0.074537485 0.15419812 -1321.6149 0 9600 -1321.6149 -1321.6149 -0.018996738 -0.011108537 -0.015996237 -0.029885439 -1321.6149 0 9700 -1321.6149 -1321.6149 -4.4980774e-07 -3.1258601e-06 2.3386248e-06 -5.6218796e-07 -1321.6149 0 9761 -1321.6149 -1321.6149 3.3516647e-08 3.8817095e-08 5.0437102e-08 1.1295744e-08 -1321.6149 0 Loop time of 0.298134 on 1 procs for 187 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 = -1321.61491412 -1321.61491412 -1321.61491412 Force two-norm initial, final = 0.000192566 8.99471e-11 Force max component initial, final = 0.000156164 5.10801e-11 Final line search alpha, max atom move = 1 5.10801e-11 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25531 | 0.25531 | 0.25531 | 0.0 | 85.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010571 | 0.010571 | 0.010571 | 0.0 | 3.55 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.07 Other | | 0.03201 | | | 10.74 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9761 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9761 -1321.6149 -1321.6149 0.043788499 -0.039459804 0.058334112 0.11249119 -1321.6149 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: 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 = 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 : 9761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9761 -1321.6149 -1321.6149 0.043788499 -0.039459804 0.058334112 0.11249119 -1321.6149 0 9800 -1321.6149 -1321.6149 0.00016039017 0.00010927166 0.0002169006 0.00015499824 -1321.6149 0 9900 -1321.6149 -1321.6149 -2.2227372e-07 -5.2440848e-07 -1.3299548e-06 1.1875421e-06 -1321.6149 0 9906 -1321.6149 -1321.6149 -1.7823712e-08 -1.6465777e-08 1.0277544e-09 -3.8033112e-08 -1321.6149 0 Loop time of 0.222145 on 1 procs for 145 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 = -1321.614915 -1321.614915 -1321.614915 Force two-norm initial, final = 0.000144646 2.53853e-10 Force max component initial, final = 0.000113925 6.48109e-11 Final line search alpha, max atom move = 1 6.48109e-11 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19068 | 0.19068 | 0.19068 | 0.0 | 85.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078511 | 0.0078511 | 0.0078511 | 0.0 | 3.53 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.07 Other | | 0.02341 | | | 10.54 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9906 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9906 -1321.6149 -1321.6149 -0.019927555 0.018391069 -0.027141568 -0.051032166 -1321.6149 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: 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 = 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 : 9906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9906 -1321.6149 -1321.6149 -0.019927555 0.018391069 -0.027141568 -0.051032166 -1321.6149 0 10000 -1321.6149 -1321.6149 -8.2200365e-08 -5.0441473e-10 4.6340991e-08 -2.9243767e-07 -1321.6149 0 10009 -1321.6149 -1321.6149 -7.138854e-07 -5.1952483e-06 -5.259648e-06 8.3132402e-06 -1321.6149 0 Loop time of 0.162332 on 1 procs for 103 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 = -1321.61491417 -1321.61491417 -1321.61491417 Force two-norm initial, final = 6.63595e-05 1.1403e-08 Force max component initial, final = 5.16827e-05 8.41922e-09 Final line search alpha, max atom move = 1 8.41922e-09 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13962 | 0.13962 | 0.13962 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056965 | 0.0056965 | 0.0056965 | 0.0 | 3.51 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.08 Other | | 0.01687 | | | 10.39 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10009 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10009 -1321.6149 -1321.6149 -0.02386153 0.021063486 -0.031197607 -0.06145047 -1321.6149 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: 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 = 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 : 10009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10009 -1321.6149 -1321.6149 -0.02386153 0.021063486 -0.031197607 -0.06145047 -1321.6149 0 10100 -1321.6149 -1321.6149 -1.0513065e-07 2.6614924e-06 8.0118558e-07 -3.7780699e-06 -1321.6149 0 10131 -1321.6149 -1321.6149 -3.4166081e-07 -3.0673607e-07 -3.7287801e-07 -3.4536834e-07 -1321.6149 0 Loop time of 0.19383 on 1 procs for 122 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 = -1321.61491412 -1321.61491412 -1321.61491412 Force two-norm initial, final = 7.82933e-05 8.62246e-10 Force max component initial, final = 6.22339e-05 3.77632e-10 Final line search alpha, max atom move = 1 3.77632e-10 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16636 | 0.16636 | 0.16636 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068645 | 0.0068645 | 0.0068645 | 0.0 | 3.54 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.07 Other | | 0.02045 | | | 10.55 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10131 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10131 -1321.6149 -1321.6149 -0.027794425 0.023745977 -0.035243498 -0.071885753 -1321.6149 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: 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 = 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 : 10131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10131 -1321.6149 -1321.6149 -0.027794425 0.023745977 -0.035243498 -0.071885753 -1321.6149 0 10200 -1321.6149 -1321.6149 -4.1512794e-05 -4.4293866e-05 -4.0563077e-05 -3.9681439e-05 -1321.6149 0 10258 -1321.6149 -1321.6149 2.0065586e-07 1.4452277e-06 -1.288524e-06 4.4526392e-07 -1321.6149 0 Loop time of 0.336065 on 1 procs for 127 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.61491483 -1321.61491483 -1321.61491483 Force two-norm initial, final = 9.02813e-05 2.04922e-09 Force max component initial, final = 7.28022e-05 1.46365e-09 Final line search alpha, max atom move = 1 1.46365e-09 Iterations, force evaluations = 127 254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2937 | 0.2937 | 0.2937 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066307 | 0.0066307 | 0.0066307 | 0.0 | 1.97 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.04 Other | | 0.03557 | | | 10.58 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10258 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10258 -1321.6149 -1321.6149 0.014388921 -0.012206412 0.018126648 0.037246526 -1321.6149 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: 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 = 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 : 10258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10258 -1321.6149 -1321.6149 0.014388921 -0.012206412 0.018126648 0.037246526 -1321.6149 0 10300 -1321.6149 -1321.6149 -4.4729546e-06 -5.2944526e-06 -6.1716325e-06 -1.9527786e-06 -1321.6149 0 10388 -1321.6149 -1321.6149 5.1318969e-08 3.8310748e-08 6.9560313e-08 4.6085845e-08 -1321.6149 0 Loop time of 0.195404 on 1 procs for 130 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.61491438 -1321.61491438 -1321.61491438 Force two-norm initial, final = 4.664e-05 1.21614e-10 Force max component initial, final = 3.77214e-05 7.04471e-11 Final line search alpha, max atom move = 1 7.04471e-11 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16816 | 0.16816 | 0.16816 | 0.0 | 86.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069916 | 0.0069916 | 0.0069916 | 0.0 | 3.58 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.07 Other | | 0.02009 | | | 10.28 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10388 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10388 -1321.6149 -1321.6149 0.013405454 -0.011538416 0.017115309 0.034639469 -1321.6149 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: 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 = 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 : 10388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10388 -1321.6149 -1321.6149 0.013405454 -0.011538416 0.017115309 0.034639469 -1321.6149 0 10400 -1321.6149 -1321.6149 -9.8537436e-05 -0.00035998032 -0.00019911464 0.00026348265 -1321.6149 0 10490 -1321.6149 -1321.6149 -2.9039031e-07 -7.0175449e-06 -6.4853574e-06 1.2631731e-05 -1321.6149 0 Loop time of 0.154484 on 1 procs for 102 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 = -1321.61491412 -1321.61491412 -1321.61491412 Force two-norm initial, final = 4.36414e-05 1.60743e-08 Force max component initial, final = 3.50811e-05 1.27928e-08 Final line search alpha, max atom move = 1 1.27928e-08 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1331 | 0.1331 | 0.1331 | 0.0 | 86.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053005 | 0.0053005 | 0.0053005 | 0.0 | 3.43 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.01 Modify | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.07 Other | | 0.01595 | | | 10.33 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10490 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10490 -1321.6149 -1321.6149 0.012421794 -0.01087607 0.016096058 0.032045393 -1321.6149 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: 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 = 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 : 10490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10490 -1321.6149 -1321.6149 0.012421794 -0.01087607 0.016096058 0.032045393 -1321.6149 0 10500 -1321.6149 -1321.6149 -0.00038609121 -0.00046326513 -0.00030009017 -0.00039491833 -1321.6149 0 10600 -1321.6149 -1321.6149 -1.9098769e-08 7.8822622e-09 -2.8911561e-09 -6.2287414e-08 -1321.6149 0 10700 -1321.6149 -1321.6149 2.0271479e-09 -1.4434042e-08 3.6960279e-09 1.6819458e-08 -1321.6149 0 10747 -1321.6149 -1321.6149 -1.7434068e-07 -1.2147882e-07 -2.2808305e-07 -1.7346015e-07 -1321.6149 0 Loop time of 0.710037 on 1 procs for 257 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.61491405 -1321.61491405 -1321.61491405 Force two-norm initial, final = 4.06554e-05 3.2713e-10 Force max component initial, final = 3.24539e-05 2.30991e-10 Final line search alpha, max atom move = 1 2.30991e-10 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62814 | 0.62814 | 0.62814 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013644 | 0.013644 | 0.013644 | 0.0 | 1.92 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.04 Other | | 0.06791 | | | 9.56 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10747 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10747 -1321.6149 -1321.6149 0.01143859 -0.010199772 0.015089617 0.029425924 -1321.6149 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: 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 = 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 : 10747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10747 -1321.6149 -1321.6149 0.01143859 -0.010199772 0.015089617 0.029425924 -1321.6149 0 10800 -1321.6149 -1321.6149 2.9517992e-05 0.00016622922 -9.6572643e-05 1.8897396e-05 -1321.6149 0 10900 -1321.6149 -1321.6149 -9.951621e-08 1.6089023e-07 -2.4854466e-07 -2.108942e-07 -1321.6149 0 10935 -1321.6149 -1321.6149 6.3359703e-08 -9.0756275e-08 4.090585e-08 2.3992953e-07 -1321.6149 0 Loop time of 0.556754 on 1 procs for 188 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.61491417 -1321.61491417 -1321.61491417 Force two-norm initial, final = 3.76547e-05 3.48224e-10 Force max component initial, final = 2.98011e-05 2.42988e-10 Final line search alpha, max atom move = 1 2.42988e-10 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46946 | 0.46946 | 0.46946 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021255 | 0.021255 | 0.021255 | 0.0 | 3.82 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Other | | 0.06578 | | | 11.82 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10935 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10935 -1321.6149 -1321.6149 -0.0055964002 0.005016057 -0.0074182908 -0.014386967 -1321.6149 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: 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 = 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 : 10935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10935 -1321.6149 -1321.6149 -0.0055964002 0.005016057 -0.0074182908 -0.014386967 -1321.6149 0 11000 -1321.6149 -1321.6149 6.1231029e-07 -3.2225777e-06 -2.1304323e-06 7.1899408e-06 -1321.6149 0 11100 -1321.6149 -1321.6149 -1.1531246e-07 -1.3188164e-07 -2.1182545e-07 -2.2302923e-09 -1321.6149 0 11119 -1321.6149 -1321.6149 1.0498114e-07 1.2090967e-07 7.3342523e-08 1.2069122e-07 -1321.6149 0 Loop time of 0.497812 on 1 procs for 184 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.61491409 -1321.61491409 -1321.61491409 Force two-norm initial, final = 1.84537e-05 1.9887e-10 Force max component initial, final = 1.45704e-05 1.22451e-10 Final line search alpha, max atom move = 1 1.22451e-10 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4312 | 0.4312 | 0.4312 | 0.0 | 86.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010722 | 0.010722 | 0.010722 | 0.0 | 2.15 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.04 Other | | 0.05564 | | | 11.18 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11119 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11119 -1321.6149 -1321.6149 -0.0058421881 0.0051836193 -0.0076714319 -0.015038752 -1321.6149 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: 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 = 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 : 11119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11119 -1321.6149 -1321.6149 -0.0058421881 0.0051836193 -0.0076714319 -0.015038752 -1321.6149 0 11183 -1321.6149 -1321.6149 -1.5132638e-05 -1.690014e-05 -1.1156582e-05 -1.7341191e-05 -1321.6149 0 Loop time of 0.0895841 on 1 procs for 64 steps with 116 atoms 102.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.61491405 -1321.61491405 -1321.61491405 Force two-norm initial, final = 1.9201e-05 3.22428e-08 Force max component initial, final = 1.52305e-05 1.75623e-08 Final line search alpha, max atom move = 1 1.75623e-08 Iterations, force evaluations = 64 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077657 | 0.077657 | 0.077657 | 0.0 | 86.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031178 | 0.0031178 | 0.0031178 | 0.0 | 3.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.07 Other | | 0.008744 | | | 9.76 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11183 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11183 -1321.6149 -1321.6149 -0.0061032555 0.0053339481 -0.0079358353 -0.015707879 -1321.6149 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: 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 = 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 : 11183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11183 -1321.6149 -1321.6149 -0.0061032555 0.0053339481 -0.0079358353 -0.015707879 -1321.6149 0 11200 -1321.6149 -1321.6149 0.00017839736 6.7902993e-05 0.00011805153 0.00034923755 -1321.6149 0 11300 -1321.6149 -1321.6149 4.1928436e-08 -1.6775058e-08 2.5242557e-07 -1.098652e-07 -1321.6149 0 11322 -1321.6149 -1321.6149 -1.5664169e-08 4.9796691e-08 -2.0850574e-08 -7.5938623e-08 -1321.6149 0 Loop time of 0.19989 on 1 procs for 139 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.61491406 -1321.61491406 -1321.61491406 Force two-norm initial, final = 1.9963e-05 1.17595e-10 Force max component initial, final = 1.59081e-05 7.69067e-11 Final line search alpha, max atom move = 1 7.69067e-11 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17258 | 0.17258 | 0.17258 | 0.0 | 86.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006933 | 0.006933 | 0.006933 | 0.0 | 3.47 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.07 Other | | 0.02019 | | | 10.10 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11322 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11322 -1321.6149 -1321.6149 0.0030747753 -0.0026962933 0.0039939663 0.0079266528 -1321.6149 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: 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 = 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 : 11322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11322 -1321.6149 -1321.6149 0.0030747753 -0.0026962933 0.0039939663 0.0079266528 -1321.6149 0 11400 -1321.6149 -1321.6149 -1.5402286e-06 5.1341959e-06 2.5925878e-06 -1.2347469e-05 -1321.6149 0 11427 -1321.6149 -1321.6149 8.5794743e-09 9.8815992e-08 6.4885847e-08 -1.3796342e-07 -1321.6149 0 Loop time of 0.161752 on 1 procs for 105 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 = -1321.61491405 -1321.61491405 -1321.61491405 Force two-norm initial, final = 1.00678e-05 2.08921e-10 Force max component initial, final = 8.02771e-06 1.39722e-10 Final line search alpha, max atom move = 1 1.39722e-10 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13902 | 0.13902 | 0.13902 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055966 | 0.0055966 | 0.0055966 | 0.0 | 3.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.07 Other | | 0.01699 | | | 10.51 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11427 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11427 -1321.6149 -1321.6149 0.0030133424 -0.0026544073 0.0039307593 0.0077636752 -1321.6149 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11427 -1321.6149 -1321.6149 0.0030133424 -0.0026544073 0.0039307593 0.0077636752 -1321.6149 0 11500 -1321.6149 -1321.6149 -2.8249493e-06 -2.1646738e-06 -3.7345085e-06 -2.5756657e-06 -1321.6149 0 11580 -1321.6149 -1321.6149 2.5947524e-07 4.3970605e-07 7.2503684e-08 2.66216e-07 -1321.6149 0 Loop time of 0.21496 on 1 procs for 153 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 = -1321.61491405 -1321.61491405 -1321.61491405 Force two-norm initial, final = 9.88079e-06 5.32766e-10 Force max component initial, final = 7.86265e-06 4.45312e-10 Final line search alpha, max atom move = 1 4.45312e-10 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18595 | 0.18595 | 0.18595 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074534 | 0.0074534 | 0.0074534 | 0.0 | 3.47 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.07 Other | | 0.02139 | | | 9.95 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: 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 = 0 Dangerous builds = 0 Total wall time: 0:00:25 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.82323 3.82323 3.82323 Created orthogonal box = (0 0 0) to (4.68248 2.70343 128.026) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24331 5.40686 6.62203 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 = 11.9068 ghost atom cutoff = 11.9068 binsize = 5.9534, 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 -1298.6529 -1298.6529 115499.94 -9115.8068 -9115.8068 364731.43 -1298.6529 0 100 -1318.6452 -1318.6452 -22.730497 1073.9883 905.11745 -2047.2973 -1318.6452 0 200 -1318.7897 -1318.7897 -1570.102 -959.18704 -972.67917 -2778.4399 -1318.7897 0 300 -1318.8477 -1318.8477 8.3279131 -10.407866 72.935211 -37.543606 -1318.8477 0 400 -1318.8482 -1318.8482 -59.703748 -62.076366 -70.521124 -46.513754 -1318.8482 0 500 -1318.8482 -1318.8482 1.9671474 1.8443376 4.2053816 -0.14827692 -1318.8482 0 600 -1321.1066 -1321.1066 2052.8208 -2022.9822 3135.4965 5045.9482 -1321.1066 0 700 -1322.5329 -1322.5329 1969.472 6243.331 -3055.3061 2720.3913 -1322.5329 0 800 -1323.3022 -1323.3022 2466.3757 -5242.6437 1754.8011 10886.97 -1323.3022 0 900 -1323.4177 -1323.4177 -1838.5366 -590.80627 -1786.4962 -3138.3075 -1323.4177 0 1000 -1323.5949 -1323.5949 -2419.4929 -2291.8841 -890.89087 -4075.7038 -1323.5949 0 1100 -1323.6346 -1323.6346 -72.830977 -525.3805 397.26117 -90.373605 -1323.6346 0 1200 -1323.6407 -1323.6407 -49.01348 236.54489 -423.45234 39.867008 -1323.6407 0 1300 -1323.6447 -1323.6447 13.678043 -22.605373 241.00164 -177.36213 -1323.6447 0 1400 -1323.6456 -1323.6456 -9.0142054 -5.8548875 187.39913 -208.58686 -1323.6456 0 1500 -1323.6468 -1323.6468 -82.324155 420.99863 197.03333 -865.00442 -1323.6468 0 1600 -1323.6474 -1323.6474 -82.809879 79.371234 -66.129815 -261.67106 -1323.6474 0 1700 -1323.6478 -1323.6478 -39.738242 -7.6568491 -96.721464 -14.836413 -1323.6478 0 1800 -1323.6478 -1323.6478 36.971075 91.230042 -16.301682 35.984864 -1323.6478 0 1900 -1323.6479 -1323.6479 8.0292394 -1.1748209 23.852369 1.4101699 -1323.6479 0 2000 -1323.6479 -1323.6479 22.464761 0.36734689 73.668301 -6.641365 -1323.6479 0 2100 -1323.648 -1323.648 -44.944636 -54.851969 -29.22313 -50.758808 -1323.648 0 2200 -1323.648 -1323.648 2.7966055 2.6603238 3.7802914 1.9492014 -1323.648 0 2300 -1323.648 -1323.648 -9.4935571 0.48858024 -19.105626 -9.8636256 -1323.648 0 2400 -1323.648 -1323.648 2.4886146 7.4262003 -1.526734 1.5663775 -1323.648 0 2500 -1323.648 -1323.648 -1.7256789 -1.2019519 -2.0579389 -1.9171458 -1323.648 0 2600 -1323.648 -1323.648 0.20570374 -0.12795488 0.046132911 0.6989332 -1323.648 0 2700 -1323.648 -1323.648 0.82037211 2.7595812 1.5444906 -1.8429555 -1323.648 0 2800 -1323.648 -1323.648 0.71846984 1.0829751 -0.071462662 1.1438971 -1323.648 0 2900 -1323.648 -1323.648 0.31260549 -0.28921719 1.0113236 0.21571009 -1323.648 0 3000 -1323.648 -1323.648 -0.10574722 -0.48415426 0.54070582 -0.37379321 -1323.648 0 3100 -1323.648 -1323.648 0.49732525 0.17249951 0.64151987 0.67795636 -1323.648 0 3200 -1323.648 -1323.648 0.12068867 0.16653231 0.0729557 0.12257799 -1323.648 0 3300 -1323.648 -1323.648 -0.012543049 8.4859603e-05 -0.021285235 -0.01642877 -1323.648 0 3310 -1323.648 -1323.648 -0.00030310728 -0.0011030833 0.00010605151 8.7709958e-05 -1323.648 0 Loop time of 9.46325 on 1 procs for 3310 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 = -1298.65286473 -1323.64797743 -1323.64797743 Force two-norm initial, final = 405.185 1.67379e-06 Force max component initial, final = 368.937 1.11846e-06 Final line search alpha, max atom move = 1 1.11846e-06 Iterations, force evaluations = 3310 6615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.783 | 5.783 | 5.783 | 0.0 | 61.11 Neigh | 2.6208 | 2.6208 | 2.6208 | 0.0 | 27.69 Comm | 0.36202 | 0.36202 | 0.36202 | 0.0 | 3.83 Output | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6966 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7894 ave 7894 max 7894 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 = 1527 Dangerous builds = 940 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3310 -1298.5056 -1298.5056 114911.37 23967.817 -41235.925 362002.21 -1298.5056 0 3400 -1318.2032 -1318.2032 8511.0096 659.51968 11046.214 13827.295 -1318.2032 0 3500 -1318.3971 -1318.3971 -116.69902 -641.55986 879.21103 -587.74823 -1318.3971 0 3600 -1319.4918 -1319.4918 -2192.3934 -12355.807 4600.8471 1177.7803 -1319.4918 0 3700 -1321.955 -1321.955 -3541.1563 5536.0869 412.48402 -16572.04 -1321.955 0 3800 -1323.1355 -1323.1355 -4033.9002 -1901.4969 -636.79138 -9563.4125 -1323.1355 0 3900 -1323.4753 -1323.4753 -902.1654 -447.39619 -1502.7659 -756.3341 -1323.4753 0 4000 -1323.8082 -1323.8082 -167.4614 -38.038934 -71.559662 -392.7856 -1323.8082 0 4100 -1323.861 -1323.861 85.867313 12.03996 360.17245 -114.61047 -1323.861 0 4200 -1323.8861 -1323.8861 -275.74845 -380.52137 -359.25165 -87.472315 -1323.8861 0 4300 -1323.9397 -1323.9397 142.42361 1246.2978 -1986.743 1167.716 -1323.9397 0 4400 -1323.946 -1323.946 378.62092 542.27107 169.33637 424.25531 -1323.946 0 4500 -1323.9467 -1323.9467 56.054929 168.52143 78.43927 -78.795914 -1323.9467 0 4600 -1323.9468 -1323.9468 4.6670028 9.5818204 13.486858 -9.0676697 -1323.9468 0 4700 -1323.9469 -1323.9469 3.4778742 3.3661183 3.6096063 3.457898 -1323.9469 0 4800 -1323.9469 -1323.9469 -28.759945 -30.348984 -41.642398 -14.288452 -1323.9469 0 4900 -1323.947 -1323.947 -6.6050504 -10.515643 -0.87798989 -8.4215185 -1323.947 0 5000 -1323.947 -1323.947 -3.0726295 -8.7034374 -5.5083208 4.9938696 -1323.947 0 5100 -1323.947 -1323.947 -10.295549 -3.8188674 -15.785807 -11.281971 -1323.947 0 5200 -1323.947 -1323.947 -4.9389224 -0.43932194 -2.8104578 -11.566988 -1323.947 0 5300 -1323.947 -1323.947 -1.6412677 -3.6852161 -5.0070622 3.7684753 -1323.947 0 5400 -1323.947 -1323.947 6.9399844 -1.7135623 16.520475 6.0130405 -1323.947 0 5500 -1323.947 -1323.947 1.3791282 3.0378391 1.5558072 -0.45626164 -1323.947 0 5600 -1323.947 -1323.947 0.38687257 0.10311936 -0.091879562 1.1493779 -1323.947 0 5674 -1323.947 -1323.947 0.15166657 0.30347905 0.039991407 0.11152925 -1323.947 0 Loop time of 5.33214 on 1 procs for 2364 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1298.50555077 -1323.94696987 -1323.94696987 Force two-norm initial, final = 404.418 0.000381167 Force max component initial, final = 366.227 0.000306295 Final line search alpha, max atom move = 1 0.000306295 Iterations, force evaluations = 2364 4724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2962 | 3.2962 | 3.2962 | 0.0 | 61.82 Neigh | 1.3742 | 1.3742 | 1.3742 | 0.0 | 25.77 Comm | 0.2218 | 0.2218 | 0.2218 | 0.0 | 4.16 Output | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4394 | | | 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 = 1155 Dangerous builds = 694 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5674 -1323.9762 -1323.9762 181.42162 244.74024 245.84852 53.67612 -1323.9762 0 5700 -1323.9762 -1323.9762 0.84506488 0.7581512 0.77197687 1.0050666 -1323.9762 0 5800 -1323.9762 -1323.9762 0.053959317 0.077300997 0.043948299 0.040628656 -1323.9762 0 5900 -1323.9762 -1323.9762 0.00097071364 0.001994956 0.0036244544 -0.0027072695 -1323.9762 0 5973 -1323.9762 -1323.9762 -0.00042144556 -0.00078328212 -0.00055725929 7.6204738e-05 -1323.9762 0 Loop time of 0.60877 on 1 procs for 299 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.97623014 -1323.97623277 -1323.97623277 Force two-norm initial, final = 0.355115 9.81318e-07 Force max component initial, final = 0.248687 7.92332e-07 Final line search alpha, max atom move = 1 7.92332e-07 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51797 | 0.51797 | 0.51797 | 0.0 | 85.08 Neigh | 0.0047836 | 0.0047836 | 0.0047836 | 0.0 | 0.79 Comm | 0.016216 | 0.016216 | 0.016216 | 0.0 | 2.66 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.06 Other | | 0.06939 | | | 11.40 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: 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 = 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 : 5973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5973 -1320.9203 -1320.9203 15141.191 -17954.422 23925.788 39452.207 -1320.9203 0 6000 -1321.5802 -1321.5802 -1820.0122 -1010.4229 -530.20645 -3919.4072 -1321.5802 0 6100 -1321.6283 -1321.6283 -110.04963 344.27824 -867.7722 193.34506 -1321.6283 0 6200 -1321.6302 -1321.6302 21.103348 25.850478 39.158929 -1.6993624 -1321.6302 0 6300 -1321.6302 -1321.6302 -0.76067649 -1.8227851 -0.99562417 0.5363798 -1321.6302 0 6400 -1321.6302 -1321.6302 -0.0054563807 -0.014164465 -0.0048030497 0.0025983729 -1321.6302 0 6500 -1321.6302 -1321.6302 -7.2521452e-05 -8.6035011e-05 5.6421073e-05 -0.00018795042 -1321.6302 0 6600 -1321.6302 -1321.6302 0.00012917964 1.5769369e-05 0.00022366348 0.00014810608 -1321.6302 0 6700 -1321.6302 -1321.6302 -4.024899e-07 2.6029843e-07 -5.1973602e-06 3.7295921e-06 -1321.6302 0 6800 -1321.6302 -1321.6302 1.8769915e-07 2.7857624e-07 1.7312844e-07 1.1139276e-07 -1321.6302 0 6870 -1321.6302 -1321.6302 1.9119036e-08 -1.2191621e-08 4.4487627e-08 2.5061103e-08 -1321.6302 0 Loop time of 1.96242 on 1 procs for 897 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1320.92032843 -1321.63020407 -1321.63020407 Force two-norm initial, final = 51.6637 7.01991e-11 Force max component initial, final = 39.9084 4.50192e-11 Final line search alpha, max atom move = 1 4.50192e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4423 | 1.4423 | 1.4423 | 0.0 | 73.50 Neigh | 0.2493 | 0.2493 | 0.2493 | 0.0 | 12.70 Comm | 0.074918 | 0.074918 | 0.074918 | 0.0 | 3.82 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.06 Other | | 0.1945 | | | 9.91 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: 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 = 158 Dangerous builds = 93 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6870 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6870 -1321.6291 -1321.6291 5.9641545 -4.0752799 6.1497999 15.817943 -1321.6291 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: 7976 ave 7976 max 7976 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 = 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 : 6870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6870 -1321.6291 -1321.6291 5.9641545 -4.0752799 6.1497999 15.817943 -1321.6291 0 6900 -1321.6291 -1321.6291 -0.098263276 0.042248322 0.61136175 -0.9483999 -1321.6291 0 7000 -1321.6291 -1321.6291 1.6359209e-05 -0.0011568778 -0.0064636092 0.0076695647 -1321.6291 0 7100 -1321.6291 -1321.6291 0.00085049353 -0.00050033096 0.0019837087 0.0010681028 -1321.6291 0 7111 -1321.6291 -1321.6291 -0.00011685432 -0.00083266681 0.00073856001 -0.00025645614 -1321.6291 0 Loop time of 0.640823 on 1 procs for 241 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 = -1321.62906104 -1321.62906119 -1321.62906119 Force two-norm initial, final = 0.0183713 1.26539e-06 Force max component initial, final = 0.0160198 8.43291e-07 Final line search alpha, max atom move = 1 8.43291e-07 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54495 | 0.54495 | 0.54495 | 0.0 | 85.04 Neigh | 0.004705 | 0.004705 | 0.004705 | 0.0 | 0.73 Comm | 0.017061 | 0.017061 | 0.017061 | 0.0 | 2.66 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.05 Other | | 0.07374 | | | 11.51 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7111 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7111 -1321.6287 -1321.6287 1.937768 -1.3346587 2.0036238 5.1443388 -1321.6287 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: 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 = 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 : 7111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7111 -1321.6287 -1321.6287 1.937768 -1.3346587 2.0036238 5.1443388 -1321.6287 0 7200 -1321.6287 -1321.6287 0.034996185 0.058522363 0.022740593 0.023725598 -1321.6287 0 7265 -1321.6287 -1321.6287 -0.0049274838 -0.014769193 -0.00023390791 0.00022064983 -1321.6287 0 Loop time of 0.203025 on 1 procs for 154 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 = -1321.62870557 -1321.62870559 -1321.62870559 Force two-norm initial, final = 0.00598916 2.02349e-05 Force max component initial, final = 0.00520998 1.49576e-05 Final line search alpha, max atom move = 1 1.49576e-05 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17643 | 0.17643 | 0.17643 | 0.0 | 86.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069914 | 0.0069914 | 0.0069914 | 0.0 | 3.44 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.07 Other | | 0.01944 | | | 9.58 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7265 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7265 -1321.6291 -1321.6291 -2.0932385 1.3921431 -2.1434251 -5.5284335 -1321.6291 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: 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 = 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 : 7265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7265 -1321.6291 -1321.6291 -2.0932385 1.3921431 -2.1434251 -5.5284335 -1321.6291 0 7300 -1321.6291 -1321.6291 -0.14613772 -0.07858562 0.021093108 -0.38092064 -1321.6291 0 7400 -1321.6291 -1321.6291 0.00029021455 0.00022465821 0.0003768001 0.00026918535 -1321.6291 0 7500 -1321.6291 -1321.6291 7.6034906e-06 9.7603005e-06 3.4980213e-06 9.5521501e-06 -1321.6291 0 7600 -1321.6291 -1321.6291 1.892697e-09 -2.7649471e-09 5.1690117e-08 -4.3247079e-08 -1321.6291 0 7613 -1321.6291 -1321.6291 1.1558933e-07 3.4642376e-07 7.8676333e-07 -7.8641909e-07 -1321.6291 0 Loop time of 0.460416 on 1 procs for 348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.62913734 -1321.62913735 -1321.62913735 Force two-norm initial, final = 0.00639331 1.18174e-09 Force max component initial, final = 0.00559897 7.96802e-10 Final line search alpha, max atom move = 1 7.96802e-10 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39993 | 0.39993 | 0.39993 | 0.0 | 86.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015657 | 0.015657 | 0.015657 | 0.0 | 3.40 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.06 Other | | 0.04444 | | | 9.65 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7613 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7613 -1321.6288 -1321.6288 1.5475078 -1.0461186 1.5899597 4.0986824 -1321.6288 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: 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 = 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 : 7613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7613 -1321.6288 -1321.6288 1.5475078 -1.0461186 1.5899597 4.0986824 -1321.6288 0 7700 -1321.6288 -1321.6288 -0.0029048529 -0.0032375022 -0.0021619119 -0.0033151447 -1321.6288 0 7800 -1321.6288 -1321.6288 -1.767386e-05 -3.5963312e-06 -6.0674032e-05 1.1248783e-05 -1321.6288 0 7852 -1321.6288 -1321.6288 -6.0540198e-07 2.3913657e-08 -5.8138535e-07 -1.2587343e-06 -1321.6288 0 Loop time of 0.311831 on 1 procs for 239 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.62882304 -1321.62882305 -1321.62882305 Force two-norm initial, final = 0.00474596 1.84141e-09 Force max component initial, final = 0.00415098 1.27479e-09 Final line search alpha, max atom move = 1 1.27479e-09 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27129 | 0.27129 | 0.27129 | 0.0 | 87.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010613 | 0.010613 | 0.010613 | 0.0 | 3.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.07 Other | | 0.02966 | | | 9.51 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7852 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7852 -1321.6287 -1321.6287 0.54093386 -0.36089523 0.55338703 1.4303098 -1321.6287 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: 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 = 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 : 7852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7852 -1321.6287 -1321.6287 0.54093386 -0.36089523 0.55338703 1.4303098 -1321.6287 0 7900 -1321.6287 -1321.6287 -0.010573556 -0.016914164 -0.056955438 0.042148933 -1321.6287 0 7904 -1321.6287 -1321.6287 0.0057080271 0.0054433952 0.00842576 0.0032549262 -1321.6287 0 Loop time of 0.069104 on 1 procs for 52 steps with 116 atoms 104.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.62870559 -1321.62870559 -1321.62870559 Force two-norm initial, final = 0.00165097 1.6451e-05 Force max component initial, final = 0.00144856 8.53327e-06 Final line search alpha, max atom move = 1 8.53327e-06 Iterations, force evaluations = 52 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060249 | 0.060249 | 0.060249 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023232 | 0.0023232 | 0.0023232 | 0.0 | 3.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.06 Other | | 0.006467 | | | 9.36 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7904 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7904 -1321.6288 -1321.6288 -0.45992462 0.32972617 -0.47470383 -1.2347962 -1321.6288 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: 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 = 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 : 7904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7904 -1321.6288 -1321.6288 -0.45992462 0.32972617 -0.47470383 -1.2347962 -1321.6288 0 8000 -1321.6288 -1321.6288 -7.0690257e-05 -0.00048074183 6.3847387e-05 0.00020482367 -1321.6288 0 8100 -1321.6288 -1321.6288 -1.1049147e-05 -3.8842659e-05 3.1063579e-05 -2.5368362e-05 -1321.6288 0 8200 -1321.6288 -1321.6288 -9.4545624e-08 -4.1653217e-08 -2.2577861e-07 -1.6205043e-08 -1321.6288 0 8237 -1321.6288 -1321.6288 4.1799479e-08 3.8514492e-08 1.8530499e-08 6.8353445e-08 -1321.6288 0 Loop time of 0.442653 on 1 procs for 333 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.62878497 -1321.62878497 -1321.62878497 Force two-norm initial, final = 0.00144331 9.77937e-11 Force max component initial, final = 0.00125055 6.92256e-11 Final line search alpha, max atom move = 1 6.92256e-11 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3843 | 0.3843 | 0.3843 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015287 | 0.015287 | 0.015287 | 0.0 | 3.45 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.07 Other | | 0.04271 | | | 9.65 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8237 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8237 -1321.6287 -1321.6287 0.3586418 -0.24779285 0.37113556 0.9525827 -1321.6287 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: 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 = 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 : 8237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8237 -1321.6287 -1321.6287 0.3586418 -0.24779285 0.37113556 0.9525827 -1321.6287 0 8300 -1321.6287 -1321.6287 -7.3304069e-05 -0.00020782285 0.00090204895 -0.00091413831 -1321.6287 0 8393 -1321.6287 -1321.6287 6.1397056e-05 8.5633269e-05 2.5050992e-05 7.3506906e-05 -1321.6287 0 Loop time of 0.2026 on 1 procs for 156 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 = -1321.62872067 -1321.62872067 -1321.62872067 Force two-norm initial, final = 0.00111035 1.22151e-07 Force max component initial, final = 0.000964737 8.67259e-08 Final line search alpha, max atom move = 1 8.67259e-08 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17622 | 0.17622 | 0.17622 | 0.0 | 86.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069695 | 0.0069695 | 0.0069695 | 0.0 | 3.44 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.06 Other | | 0.01926 | | | 9.51 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8393 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8393 -1321.6287 -1321.6287 0.1070602 -0.076410511 0.11202842 0.2855627 -1321.6287 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: 7976 ave 7976 max 7976 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 = 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 : 8393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8393 -1321.6287 -1321.6287 0.1070602 -0.076410511 0.11202842 0.2855627 -1321.6287 0 8400 -1321.6287 -1321.6287 -0.0056223137 -0.026859738 0.023967856 -0.013975059 -1321.6287 0 8500 -1321.6287 -1321.6287 -2.5482489e-06 1.1951737e-05 -1.0488389e-05 -9.1080947e-06 -1321.6287 0 8571 -1321.6287 -1321.6287 -3.2784108e-08 -5.7523467e-08 7.9010595e-10 -4.1618963e-08 -1321.6287 0 Loop time of 0.231366 on 1 procs for 178 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.62870559 -1321.62870559 -1321.62870559 Force two-norm initial, final = 0.000337463 9.83935e-11 Force max component initial, final = 0.000289206 5.82574e-11 Final line search alpha, max atom move = 1 5.82574e-11 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20141 | 0.20141 | 0.20141 | 0.0 | 87.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007889 | 0.007889 | 0.007889 | 0.0 | 3.41 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.07 Other | | 0.02188 | | | 9.46 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8571 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8571 -1321.6287 -1321.6287 -0.14464399 0.094797799 -0.14712564 -0.38160412 -1321.6287 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: 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 = 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 : 8571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8571 -1321.6287 -1321.6287 -0.14464399 0.094797799 -0.14712564 -0.38160412 -1321.6287 0 8600 -1321.6287 -1321.6287 0.025948843 0.022357824 0.037418161 0.018070545 -1321.6287 0 8664 -1321.6287 -1321.6287 9.3622944e-05 5.9972836e-05 7.7665862e-05 0.00014323013 -1321.6287 0 Loop time of 0.121025 on 1 procs for 93 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 = -1321.62873971 -1321.62873972 -1321.62873972 Force two-norm initial, final = 0.000439029 2.1201e-07 Force max component initial, final = 0.000386473 1.45058e-07 Final line search alpha, max atom move = 1 1.45058e-07 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10533 | 0.10533 | 0.10533 | 0.0 | 87.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041032 | 0.0041032 | 0.0041032 | 0.0 | 3.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.06 Other | | 0.01149 | | | 9.49 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8664 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8664 -1321.6287 -1321.6287 0.10387128 -0.068751009 0.10603204 0.2743328 -1321.6287 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: 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 = 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 : 8664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8664 -1321.6287 -1321.6287 0.10387128 -0.068751009 0.10603204 0.2743328 -1321.6287 0 8700 -1321.6287 -1321.6287 0.027507217 0.036396459 0.016402203 0.029722989 -1321.6287 0 8768 -1321.6287 -1321.6287 -3.3270608e-06 -3.9471236e-05 -5.9110759e-06 3.5401129e-05 -1321.6287 0 Loop time of 0.136864 on 1 procs for 104 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 = -1321.6287165 -1321.6287165 -1321.6287165 Force two-norm initial, final = 0.00031623 5.65656e-08 Force max component initial, final = 0.000277833 3.99749e-08 Final line search alpha, max atom move = 1 3.99749e-08 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11909 | 0.11909 | 0.11909 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046799 | 0.0046799 | 0.0046799 | 0.0 | 3.42 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.06 Other | | 0.01299 | | | 9.49 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8768 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8768 -1321.6287 -1321.6287 0.04086352 -0.026026786 0.04116598 0.10745136 -1321.6287 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: 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 = 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 : 8768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8768 -1321.6287 -1321.6287 0.04086352 -0.026026786 0.04116598 0.10745136 -1321.6287 0 8800 -1321.6287 -1321.6287 4.659129e-06 0.00014804063 -4.5562319e-05 -8.8500928e-05 -1321.6287 0 8900 -1321.6287 -1321.6287 -4.7176052e-09 -1.0289909e-07 8.5274497e-08 3.4717762e-09 -1321.6287 0 8919 -1321.6287 -1321.6287 -2.9609316e-07 -3.2611429e-07 -2.6805804e-07 -2.9410715e-07 -1321.6287 0 Loop time of 0.209782 on 1 procs for 151 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 = -1321.62870559 -1321.62870559 -1321.62870559 Force two-norm initial, final = 0.000123242 5.34327e-10 Force max component initial, final = 0.000108822 3.30275e-10 Final line search alpha, max atom move = 1 3.30275e-10 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18159 | 0.18159 | 0.18159 | 0.0 | 86.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072358 | 0.0072358 | 0.0072358 | 0.0 | 3.45 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.07 Other | | 0.02077 | | | 9.90 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8919 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8919 -1321.6287 -1321.6287 -0.022044221 0.016835841 -0.023610634 -0.059357871 -1321.6287 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: 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 = 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 : 8919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8919 -1321.6287 -1321.6287 -0.022044221 0.016835841 -0.023610634 -0.059357871 -1321.6287 0 8981 -1321.6287 -1321.6287 -1.3256717e-06 9.3005014e-06 -1.1881902e-05 -1.3956139e-06 -1321.6287 0 Loop time of 0.0908711 on 1 procs for 62 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 = -1321.62870698 -1321.62870698 -1321.62870698 Force two-norm initial, final = 7.29154e-05 9.2931e-08 Force max component initial, final = 6.01152e-05 2.29427e-08 Final line search alpha, max atom move = 1 2.29427e-08 Iterations, force evaluations = 62 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078219 | 0.078219 | 0.078219 | 0.0 | 86.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032451 | 0.0032451 | 0.0032451 | 0.0 | 3.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.07 Other | | 0.009341 | | | 10.28 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8981 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8981 -1321.6287 -1321.6287 0.018884499 -0.013761736 0.019891101 0.050524132 -1321.6287 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: 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 = 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 : 8981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8981 -1321.6287 -1321.6287 0.018884499 -0.013761736 0.019891101 0.050524132 -1321.6287 0 9000 -1321.6287 -1321.6287 -0.00049533694 -5.415269e-05 -0.0010518302 -0.0003800279 -1321.6287 0 9100 -1321.6287 -1321.6287 8.8263284e-08 4.0910424e-07 4.8505893e-07 -6.2937332e-07 -1321.6287 0 9141 -1321.6287 -1321.6287 -1.8518646e-07 -2.0997544e-07 8.4859847e-08 -4.3044379e-07 -1321.6287 0 Loop time of 0.213673 on 1 procs for 160 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 = -1321.62870475 -1321.62870475 -1321.62870475 Force two-norm initial, final = 6.03033e-05 4.96205e-10 Force max component initial, final = 5.11688e-05 4.35936e-10 Final line search alpha, max atom move = 1 4.35936e-10 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18557 | 0.18557 | 0.18557 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073016 | 0.0073016 | 0.0073016 | 0.0 | 3.42 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.07 Other | | 0.02061 | | | 9.64 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9141 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9141 -1321.6287 -1321.6287 0.0031579451 -0.0030653695 0.0037074964 0.0088317083 -1321.6287 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: 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 = 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 : 9141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9141 -1321.6287 -1321.6287 0.0031579451 -0.0030653695 0.0037074964 0.0088317083 -1321.6287 0 9200 -1321.6287 -1321.6287 -4.2079937e-06 0.0001287238 -0.00014360562 2.2578427e-06 -1321.6287 0 9300 -1321.6287 -1321.6287 -5.9049746e-07 4.9056382e-07 -1.220394e-06 -1.0416622e-06 -1321.6287 0 9370 -1321.6287 -1321.6287 -5.7528996e-08 -9.1781045e-08 -1.8364127e-07 1.0283532e-07 -1321.6287 0 Loop time of 0.301263 on 1 procs for 229 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.62870559 -1321.62870559 -1321.62870559 Force two-norm initial, final = 1.38121e-05 2.55108e-10 Force max component initial, final = 8.9444e-06 1.85984e-10 Final line search alpha, max atom move = 1 1.85984e-10 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26201 | 0.26201 | 0.26201 | 0.0 | 86.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010189 | 0.010189 | 0.010189 | 0.0 | 3.38 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.07 Other | | 0.02882 | | | 9.57 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9370 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9370 -1321.6287 -1321.6287 0.0003868402 0.00019425299 0.00017055672 0.00079571088 -1321.6287 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: 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 = 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 : 9370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9370 -1321.6287 -1321.6287 0.0003868402 0.00019425299 0.00017055672 0.00079571088 -1321.6287 0 9400 -1321.6287 -1321.6287 6.4485786e-06 -1.2764974e-05 -4.5894272e-06 3.6700137e-05 -1321.6287 0 9500 -1321.6287 -1321.6287 8.1583563e-07 6.3301362e-07 7.5695498e-07 1.0575383e-06 -1321.6287 0 9533 -1321.6287 -1321.6287 1.3616304e-08 4.9040919e-08 1.0163834e-07 -1.0983034e-07 -1321.6287 0 Loop time of 0.217419 on 1 procs for 163 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 = -1321.62870478 -1321.62870478 -1321.62870478 Force two-norm initial, final = 3.88226e-06 1.74173e-10 Force max component initial, final = 1.39968e-06 1.11232e-10 Final line search alpha, max atom move = 1 1.11232e-10 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18872 | 0.18872 | 0.18872 | 0.0 | 86.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074437 | 0.0074437 | 0.0074437 | 0.0 | 3.42 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.06 Other | | 0.02108 | | | 9.70 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9533 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9533 -1321.6287 -1321.6287 -0.0035450121 0.0028708603 -0.0038780488 -0.0096278479 -1321.6287 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: 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 = 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 : 9533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9533 -1321.6287 -1321.6287 -0.0035450121 0.0028708603 -0.0038780488 -0.0096278479 -1321.6287 0 9600 -1321.6287 -1321.6287 4.9026852e-07 -9.5232549e-07 2.1443174e-06 2.7881368e-07 -1321.6287 0 9700 -1321.6287 -1321.6287 3.1186287e-07 5.1043906e-07 4.8915537e-07 -6.400582e-08 -1321.6287 0 9723 -1321.6287 -1321.6287 -3.9149805e-08 -3.8296984e-08 -9.644661e-09 -6.9507768e-08 -1321.6287 0 Loop time of 0.258331 on 1 procs for 190 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 = -1321.62870475 -1321.62870475 -1321.62870475 Force two-norm initial, final = 1.23869e-05 1.17268e-10 Force max component initial, final = 9.75069e-06 7.03946e-11 Final line search alpha, max atom move = 1 7.03946e-11 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22403 | 0.22403 | 0.22403 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090842 | 0.0090842 | 0.0090842 | 0.0 | 3.52 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.06 Other | | 0.02499 | | | 9.68 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9723 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9723 -1321.6287 -1321.6287 -0.0074769849 0.0055472396 -0.0079270485 -0.020051146 -1321.6287 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: 7976 ave 7976 max 7976 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 = 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 : 9723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9723 -1321.6287 -1321.6287 -0.0074769849 0.0055472396 -0.0079270485 -0.020051146 -1321.6287 0 9800 -1321.6287 -1321.6287 1.1311278e-05 1.0192008e-05 1.0509242e-05 1.3232585e-05 -1321.6287 0 9831 -1321.6287 -1321.6287 -5.8780501e-07 -7.69791e-07 -1.4875491e-06 4.9392507e-07 -1321.6287 0 Loop time of 0.139966 on 1 procs for 108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.62870548 -1321.62870548 -1321.62870548 Force two-norm initial, final = 2.41715e-05 1.9446e-09 Force max component initial, final = 2.0307e-05 1.50653e-09 Final line search alpha, max atom move = 1 1.50653e-09 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12185 | 0.12185 | 0.12185 | 0.0 | 87.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047591 | 0.0047591 | 0.0047591 | 0.0 | 3.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.07 Other | | 0.01324 | | | 9.46 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9831 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9831 -1321.6287 -1321.6287 0.0042293762 -0.0031089691 0.0044681439 0.011328954 -1321.6287 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: 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 = 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 : 9831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9831 -1321.6287 -1321.6287 0.0042293762 -0.0031089691 0.0044681439 0.011328954 -1321.6287 0 9900 -1321.6287 -1321.6287 7.7824744e-07 -2.4871168e-07 6.9164687e-07 1.8918071e-06 -1321.6287 0 9930 -1321.6287 -1321.6287 4.8122691e-08 2.9964657e-07 6.1802603e-08 -2.170811e-07 -1321.6287 0 Loop time of 0.134809 on 1 procs for 99 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 = -1321.62870502 -1321.62870502 -1321.62870502 Force two-norm initial, final = 1.358e-05 8.23001e-10 Force max component initial, final = 1.14735e-05 3.0347e-10 Final line search alpha, max atom move = 1 3.0347e-10 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11669 | 0.11669 | 0.11669 | 0.0 | 86.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046554 | 0.0046554 | 0.0046554 | 0.0 | 3.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.08 Other | | 0.01334 | | | 9.89 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9930 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9930 -1321.6287 -1321.6287 0.0032470324 -0.0024387817 0.0034574717 0.0087224074 -1321.6287 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: 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 = 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 : 9930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9930 -1321.6287 -1321.6287 0.0032470324 -0.0024387817 0.0034574717 0.0087224074 -1321.6287 0 9945 -1321.6287 -1321.6287 8.1040311e-06 -3.9019306e-06 2.8829885e-05 -6.1586076e-07 -1321.6287 0 Loop time of 0.019994 on 1 procs for 15 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.62870475 -1321.62870475 -1321.62870475 Force two-norm initial, final = 1.05961e-05 2.95991e-07 Force max component initial, final = 8.8337e-06 9.76825e-08 Final line search alpha, max atom move = 1 9.76825e-08 Iterations, force evaluations = 15 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017481 | 0.017481 | 0.017481 | 0.0 | 87.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 3.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1206e-05 | 1.1206e-05 | 1.1206e-05 | 0.0 | 0.06 Other | | 0.00183 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9945 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9945 -1321.6287 -1321.6287 0.0022721076 -0.0017738667 0.0024740166 0.0061161728 -1321.6287 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: 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 = 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 : 9945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9945 -1321.6287 -1321.6287 0.0022721076 -0.0017738667 0.0024740166 0.0061161728 -1321.6287 0 10000 -1321.6287 -1321.6287 -0.000144817 -0.00012721987 -0.00018317708 -0.00012405405 -1321.6287 0 10065 -1321.6287 -1321.6287 3.8587836e-07 1.1958457e-06 3.3525997e-07 -3.7347061e-07 -1321.6287 0 Loop time of 0.159198 on 1 procs for 120 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 = -1321.62870467 -1321.62870467 -1321.62870467 Force two-norm initial, final = 7.65997e-06 1.37833e-09 Force max component initial, final = 6.19421e-06 1.2111e-09 Final line search alpha, max atom move = 1 1.2111e-09 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13865 | 0.13865 | 0.13865 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053539 | 0.0053539 | 0.0053539 | 0.0 | 3.36 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.01 Modify | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.07 Other | | 0.01505 | | | 9.46 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10065 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10065 -1321.6287 -1321.6287 0.0012814094 -0.0010996519 0.0014333002 0.0035105798 -1321.6287 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: 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 = 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 : 10065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10065 -1321.6287 -1321.6287 0.0012814094 -0.0010996519 0.0014333002 0.0035105798 -1321.6287 0 10100 -1321.6287 -1321.6287 -8.8209954e-07 0.00012074443 -0.00011146113 -1.1929601e-05 -1321.6287 0 10200 -1321.6287 -1321.6287 -2.9265007e-07 -4.1577874e-07 1.7718601e-07 -6.3935749e-07 -1321.6287 0 10263 -1321.6287 -1321.6287 2.8944125e-08 3.4030794e-08 6.1428234e-08 -8.6266533e-09 -1321.6287 0 Loop time of 0.268071 on 1 procs for 198 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1321.62870478 -1321.62870478 -1321.62870478 Force two-norm initial, final = 4.78038e-06 8.12612e-11 Force max component initial, final = 3.55537e-06 6.2212e-11 Final line search alpha, max atom move = 1 6.2212e-11 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23233 | 0.23233 | 0.23233 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092027 | 0.0092027 | 0.0092027 | 0.0 | 3.43 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.07 Other | | 0.02629 | | | 9.81 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10263 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10263 -1321.6287 -1321.6287 -0.00051760978 0.00046681825 -0.00058989253 -0.001429755 -1321.6287 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: 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 = 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 : 10263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10263 -1321.6287 -1321.6287 -0.00051760978 0.00046681825 -0.00058989253 -0.001429755 -1321.6287 0 10300 -1321.6287 -1321.6287 -1.3652848e-06 -7.1840484e-06 -9.6444337e-06 1.2732628e-05 -1321.6287 0 10400 -1321.6287 -1321.6287 4.7663484e-07 2.8971664e-07 7.0554022e-07 4.3464765e-07 -1321.6287 0 10447 -1321.6287 -1321.6287 -1.6782237e-07 -2.1392964e-07 -3.5672463e-07 6.7187171e-08 -1321.6287 0 Loop time of 0.253933 on 1 procs for 184 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 = -1321.6287047 -1321.6287047 -1321.6287047 Force two-norm initial, final = 2.05054e-06 4.29472e-10 Force max component initial, final = 1.448e-06 3.61276e-10 Final line search alpha, max atom move = 1 3.61276e-10 Iterations, force evaluations = 184 368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21999 | 0.21999 | 0.21999 | 0.0 | 86.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087423 | 0.0087423 | 0.0087423 | 0.0 | 3.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.07 Other | | 0.02499 | | | 9.84 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10447 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10447 -1321.6287 -1321.6287 -0.00076355189 0.0006338498 -0.00084336677 -0.0020811387 -1321.6287 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: 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 = 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 : 10447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10447 -1321.6287 -1321.6287 -0.00076355189 0.0006338498 -0.00084336677 -0.0020811387 -1321.6287 0 10500 -1321.6287 -1321.6287 -7.733707e-09 1.8345731e-07 -7.6534181e-08 -1.3012425e-07 -1321.6287 0 10559 -1321.6287 -1321.6287 -1.7457707e-08 4.9364155e-08 -3.7638018e-08 -6.4099258e-08 -1321.6287 0 Loop time of 0.145235 on 1 procs for 112 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 = -1321.62870467 -1321.62870467 -1321.62870467 Force two-norm initial, final = 2.74028e-06 1.65939e-10 Force max component initial, final = 2.10769e-06 6.49171e-11 Final line search alpha, max atom move = 1 6.49171e-11 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12642 | 0.12642 | 0.12642 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050108 | 0.0050108 | 0.0050108 | 0.0 | 3.45 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.07 Other | | 0.01368 | | | 9.42 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10559 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10559 -1321.6287 -1321.6287 -0.0010091466 0.00080139192 -0.0010961031 -0.0027327288 -1321.6287 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: 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 = 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 : 10559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10559 -1321.6287 -1321.6287 -0.0010091466 0.00080139192 -0.0010961031 -0.0027327288 -1321.6287 0 10600 -1321.6287 -1321.6287 1.3515603e-05 1.4179871e-05 1.2986136e-05 1.3380801e-05 -1321.6287 0 10645 -1321.6287 -1321.6287 -8.8444531e-08 -3.6196022e-07 -1.6664215e-07 2.6326878e-07 -1321.6287 0 Loop time of 0.113143 on 1 procs for 86 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 = -1321.62870468 -1321.62870468 -1321.62870468 Force two-norm initial, final = 3.45779e-06 5.5103e-10 Force max component initial, final = 2.7676e-06 3.66579e-10 Final line search alpha, max atom move = 1 3.66579e-10 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098527 | 0.098527 | 0.098527 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003861 | 0.003861 | 0.003861 | 0.0 | 3.41 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.07 Other | | 0.01066 | | | 9.42 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10645 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10645 -1321.6287 -1321.6287 0.00053519442 -0.00042194277 0.00057949802 0.001448028 -1321.6287 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: 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 = 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 : 10645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10645 -1321.6287 -1321.6287 0.00053519442 -0.00042194277 0.00057949802 0.001448028 -1321.6287 0 10700 -1321.6287 -1321.6287 1.3903106e-07 1.9237344e-07 1.8690532e-08 2.060292e-07 -1321.6287 0 10726 -1321.6287 -1321.6287 3.1059285e-07 3.5119871e-07 4.2452758e-07 1.5605228e-07 -1321.6287 0 Loop time of 0.105153 on 1 procs for 81 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 = -1321.62870467 -1321.62870467 -1321.62870467 Force two-norm initial, final = 1.82001e-06 9.23746e-10 Force max component initial, final = 1.4665e-06 4.29944e-10 Final line search alpha, max atom move = 1 4.29944e-10 Iterations, force evaluations = 81 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091289 | 0.091289 | 0.091289 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036991 | 0.0036991 | 0.0036991 | 0.0 | 3.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 7.7486e-05 | 7.7486e-05 | 7.7486e-05 | 0.0 | 0.07 Other | | 0.01007 | | | 9.57 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10726 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.451 | 3.451 | 3.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10726 -1321.6287 -1321.6287 0.00047415751 -0.00037940973 0.00051682577 0.0012850565 -1321.6287 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: 7976 ave 7976 max 7976 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 = 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 : 10726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.576 | 4.576 | 4.576 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10726 -1321.6287 -1321.6287 0.00047415751 -0.00037940973 0.00051682577 0.0012850565 -1321.6287 0 10800 -1321.6287 -1321.6287 -1.7742818e-06 -1.8218631e-06 -1.6123947e-06 -1.8885875e-06 -1321.6287 0 10808 -1321.6287 -1321.6287 -1.4356835e-06 5.651217e-06 1.0108936e-05 -2.0067203e-05 -1321.6287 0 Loop time of 0.119274 on 1 procs for 82 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 = -1321.62870467 -1321.62870467 -1321.62870467 Force two-norm initial, final = 1.63856e-06 2.35136e-08 Force max component initial, final = 1.30145e-06 2.03232e-08 Final line search alpha, max atom move = 1 2.03232e-08 Iterations, force evaluations = 82 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10298 | 0.10298 | 0.10298 | 0.0 | 86.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041859 | 0.0041859 | 0.0041859 | 0.0 | 3.51 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.06 Other | | 0.01201 | | | 10.07 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: 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 = 0 Dangerous builds = 0 Total wall time: 0:00:23 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 ***********************************************************